==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 21-JUN-98 1CN2 . COMPND 2 MOLECULE: TOXIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES NOXIUS; . AUTHOR A.PINTAR,L.D.POSSANI,M.DELEPIERRE . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 57.6 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 . 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 . 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 . 12 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 9.1 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 . 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 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 K 0 0 124 0, 0.0 2,-0.1 0, 0.0 49,-0.1 0.000 360.0 360.0 360.0 59.0 -9.0 0.7 1.6 2 2 A E + 0 0 63 49,-0.1 2,-0.3 47,-0.1 47,-0.2 -0.459 360.0 97.6 -98.8 158.4 -8.3 2.0 -1.8 3 3 A G E S-A 48 0A 1 45,-1.9 45,-2.6 -2,-0.1 2,-0.5 -0.981 73.0 -25.2 166.3-161.5 -5.4 3.9 -3.3 4 4 A Y E -A 47 0A 76 -2,-0.3 54,-2.9 43,-0.3 43,-0.2 -0.720 65.0-123.1 -77.4 122.8 -2.2 3.6 -5.3 5 5 A L - 0 0 2 41,-1.1 9,-0.8 -2,-0.5 2,-0.3 -0.145 33.0-132.5 -60.5 167.4 -0.6 0.2 -4.8 6 6 A V B -C 13 0B 4 50,-0.3 2,-0.6 7,-0.1 7,-0.1 -0.890 14.2-109.0-136.6 146.6 2.9 0.2 -3.5 7 7 A D > - 0 0 57 5,-1.3 4,-1.3 -2,-0.3 53,-0.2 -0.742 31.7-150.8 -75.2 117.9 6.4 -1.3 -4.0 8 8 A K T 4 S+ 0 0 139 -2,-0.6 -1,-0.1 2,-0.2 -3,-0.0 0.603 85.9 46.3 -75.9 -11.8 6.6 -3.6 -1.0 9 9 A N T 4 S+ 0 0 131 3,-0.1 -1,-0.1 51,-0.0 -2,-0.0 0.914 130.4 6.7 -88.8 -77.9 10.3 -3.2 -0.9 10 10 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 55,-0.1 56,-0.1 0.602 89.2-129.0 -90.0 -13.8 11.4 0.4 -1.2 11 11 A G < + 0 0 0 -4,-1.3 54,-1.8 1,-0.2 2,-0.3 0.914 50.4 156.6 57.9 45.9 8.0 1.9 -1.1 12 12 A a - 0 0 57 52,-0.2 -5,-1.3 1,-0.1 -1,-0.2 -0.709 55.4 -83.3 -88.3 154.2 8.5 4.0 -4.2 13 13 A K B -C 6 0B 87 -2,-0.3 2,-0.7 -7,-0.1 -7,-0.1 -0.268 44.2-116.8 -60.4 142.2 5.4 5.0 -6.0 14 14 A Y - 0 0 47 -9,-0.8 32,-1.1 32,-0.1 2,-0.5 -0.752 31.1-147.6 -89.6 115.0 4.1 2.4 -8.4 15 15 A E - 0 0 126 -2,-0.7 30,-0.2 30,-0.2 2,-0.2 -0.700 12.1-165.9 -96.2 125.8 4.2 3.7 -11.9 16 16 A b - 0 0 3 -2,-0.5 3,-0.1 1,-0.2 25,-0.0 -0.542 24.0-106.5-100.6 171.5 1.7 2.8 -14.5 17 17 A L S S- 0 0 97 1,-0.2 27,-0.5 -2,-0.2 -1,-0.2 0.342 78.0 -6.6 -80.8-149.3 2.0 3.3 -18.3 18 18 A K S > S- 0 0 126 1,-0.1 3,-1.1 26,-0.1 -1,-0.2 -0.168 85.3-109.3 -50.8 127.3 0.2 5.8 -20.5 19 19 A L T 3 S+ 0 0 89 1,-0.2 2,-0.2 -3,-0.1 23,-0.2 -0.206 98.8 31.4 -61.8 149.5 -2.4 7.6 -18.3 20 20 A G T 3 S+ 0 0 45 21,-2.5 2,-1.1 1,-0.1 21,-0.3 -0.336 84.7 111.3 101.1 -48.8 -6.0 6.7 -19.0 21 21 A D X> - 0 0 47 -3,-1.1 3,-0.7 -2,-0.2 2,-0.7 -0.454 44.6-175.2 -71.9 98.0 -5.4 3.2 -20.1 22 22 A N T 34 + 0 0 88 -2,-1.1 17,-0.2 1,-0.2 -1,-0.2 -0.153 64.4 85.4 -88.7 40.3 -7.0 1.2 -17.3 23 23 A D T 3> S+ 0 0 70 -2,-0.7 4,-2.7 3,-0.1 -1,-0.2 0.791 89.4 40.5-105.5 -46.1 -5.8 -2.0 -18.8 24 24 A Y H <> S+ 0 0 83 -3,-0.7 4,-3.1 2,-0.2 5,-0.2 0.870 114.9 53.3 -72.7 -39.3 -2.3 -2.3 -17.4 25 25 A c H X S+ 0 0 0 -4,-0.7 4,-2.5 2,-0.2 5,-0.3 0.960 112.6 45.4 -55.9 -53.6 -3.4 -1.0 -14.0 26 26 A L H > S+ 0 0 57 13,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.960 115.1 46.6 -52.6 -57.8 -6.1 -3.7 -13.9 27 27 A R H X S+ 0 0 118 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.895 112.9 49.0 -54.1 -47.0 -3.7 -6.4 -15.1 28 28 A E H < S+ 0 0 57 -4,-3.1 5,-0.4 1,-0.3 -1,-0.2 0.914 113.4 44.1 -64.0 -47.1 -1.0 -5.5 -12.7 29 29 A d H >X S+ 0 0 0 -4,-2.5 4,-1.2 -5,-0.2 3,-0.9 0.785 111.6 58.4 -68.4 -27.3 -3.2 -5.4 -9.6 30 30 A K H 3< S+ 0 0 75 -4,-2.2 4,-0.4 -5,-0.3 2,-0.2 0.945 109.3 41.6 -64.3 -50.1 -4.8 -8.6 -10.8 31 31 A Q T 3< S+ 0 0 156 -4,-2.3 -1,-0.2 2,-0.1 -2,-0.2 -0.297 130.4 21.0-105.7 46.1 -1.5 -10.5 -10.9 32 32 A Q T <4 S+ 0 0 99 -3,-0.9 -3,-0.2 -2,-0.2 -2,-0.2 0.071 125.5 44.0-159.9 -40.2 0.0 -9.3 -7.7 33 33 A Y S < S- 0 0 33 -4,-1.2 -2,-0.1 -5,-0.4 -3,-0.1 -0.022 124.2 -71.2-105.5 27.1 -2.8 -7.9 -5.5 34 34 A G > - 0 0 28 -4,-0.4 2,-2.7 1,-0.1 3,-0.9 0.353 43.0 -85.2 109.2 142.6 -5.0 -10.8 -6.2 35 35 A K T 3 S+ 0 0 193 1,-0.2 -1,-0.1 -3,-0.1 -5,-0.1 -0.411 117.6 54.1 -77.1 65.3 -7.2 -12.3 -8.9 36 36 A G T 3 S+ 0 0 48 -2,-2.7 -1,-0.2 -7,-0.2 2,-0.1 0.182 82.9 120.2-173.1 32.1 -10.2 -10.2 -8.2 37 37 A A < - 0 0 4 -3,-0.9 2,-0.3 -11,-0.1 -7,-0.1 -0.378 35.1-171.0-105.4 173.5 -8.8 -6.7 -8.3 38 38 A G + 0 0 10 -2,-0.1 11,-2.3 -9,-0.1 2,-0.3 -0.973 16.6 132.8-160.5 169.0 -9.5 -3.5 -10.3 39 39 A G E -B 48 0A 10 9,-0.3 2,-0.3 -2,-0.3 9,-0.3 -0.967 31.6-123.4 171.4-176.9 -8.1 -0.0 -10.9 40 40 A Y E -B 47 0A 89 7,-2.4 7,-1.9 -2,-0.3 2,-0.8 -0.966 29.2 -93.7-156.3 171.1 -7.2 2.5 -13.6 41 41 A b E +B 46 0A 9 -21,-0.3 -21,-2.5 -2,-0.3 5,-0.2 -0.799 37.2 176.3 -98.6 110.4 -4.3 4.6 -14.8 42 42 A Y E > -B 45 0A 121 3,-3.1 2,-1.4 -2,-0.8 3,-1.3 -0.205 65.9 -36.8 -82.4-170.5 -3.9 8.1 -13.5 43 43 A A T 3 S- 0 0 63 1,-0.3 -1,-0.1 -24,-0.1 -25,-0.1 -0.325 124.3 -40.7 -52.8 89.1 -1.0 10.3 -14.4 44 44 A F T 3 S+ 0 0 107 -2,-1.4 -1,-0.3 -27,-0.5 2,-0.3 0.885 123.1 102.7 52.0 45.8 1.5 7.5 -14.4 45 45 A A E < - B 0 42A 14 -3,-1.3 -3,-3.1 -30,-0.2 2,-1.0 -0.920 67.6-133.9-159.0 133.4 0.0 6.0 -11.3 46 46 A c E - B 0 41A 1 -32,-1.1 -41,-1.1 -2,-0.3 2,-0.7 -0.787 18.0-165.2 -95.3 102.4 -2.2 2.9 -10.9 47 47 A W E -AB 4 40A 75 -7,-1.9 -7,-2.4 -2,-1.0 2,-0.4 -0.802 10.9-161.6 -84.4 117.7 -5.0 3.7 -8.6 48 48 A d E +AB 3 39A 0 -45,-2.6 -45,-1.9 -2,-0.7 -9,-0.3 -0.844 13.5 179.1-110.9 146.0 -6.5 0.4 -7.6 49 49 A T + 0 0 47 -11,-2.3 -10,-0.1 -2,-0.4 -47,-0.1 -0.573 58.0 69.8-155.0 64.1 -10.0 0.3 -6.1 50 50 A H S S+ 0 0 128 -12,-0.1 2,-0.1 -2,-0.1 -1,-0.1 0.041 73.1 132.2-176.2 31.9 -11.3 -3.2 -5.3 51 51 A L - 0 0 24 -3,-0.1 2,-0.2 1,-0.1 -49,-0.1 -0.433 46.0-126.9-118.3 168.5 -9.2 -4.1 -2.3 52 52 A Y > - 0 0 112 -2,-0.1 3,-1.7 -51,-0.1 -1,-0.1 -0.470 42.7 -89.0-109.3 179.9 -9.3 -5.4 1.2 53 53 A E T 3 S+ 0 0 158 1,-0.3 -2,-0.0 -2,-0.2 -1,-0.0 0.800 123.8 63.9 -59.1 -30.1 -8.0 -4.3 4.6 54 54 A Q T 3 S+ 0 0 168 2,-0.1 2,-0.5 0, 0.0 -1,-0.3 -0.056 80.5 100.0 -92.1 31.5 -4.8 -6.2 3.8 55 55 A A < - 0 0 0 -3,-1.7 2,-0.3 -54,-0.1 -4,-0.1 -0.991 59.3-161.4-105.7 122.5 -4.1 -3.8 0.9 56 56 A I - 0 0 61 -2,-0.5 2,-0.4 -50,-0.1 -50,-0.3 -0.741 6.4-146.6 -92.2 150.7 -1.6 -1.1 1.8 57 57 A V - 0 0 48 -2,-0.3 -52,-0.2 2,-0.2 -51,-0.1 -0.930 42.7 -43.3-120.5 147.3 -1.4 2.0 -0.3 58 58 A W S S+ 0 0 88 -54,-2.9 -54,-0.2 -2,-0.4 2,-0.1 -0.051 106.5 33.9 -57.1 153.7 1.7 4.0 -1.0 59 59 A P S S- 0 0 40 0, 0.0 -2,-0.2 0, 0.0 5,-0.1 0.777 77.4-124.8 -75.0-167.4 3.8 4.7 0.6 60 60 A L - 0 0 10 3,-0.2 4,-0.1 -49,-0.2 5,-0.1 -0.555 19.3-136.2 -69.9 156.7 4.7 2.4 3.4 61 61 A P S S+ 0 0 115 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.924 98.1 35.3 -75.0 -51.4 4.6 4.0 6.8 62 62 A N S S+ 0 0 132 1,-0.3 0, 0.0 -3,-0.1 0, 0.0 0.301 132.2 23.8-101.4 5.8 7.8 2.6 8.3 63 63 A K S S+ 0 0 88 -52,-0.0 -1,-0.3 2,-0.0 -3,-0.2 -0.210 71.1 164.6-169.5 67.4 9.9 2.5 5.1 64 64 A R - 0 0 125 -3,-0.5 2,-0.8 -5,-0.1 -52,-0.2 -0.316 61.4 -72.9 -68.1 166.5 8.8 5.0 2.4 65 65 A a 0 0 27 -54,-1.8 -1,-0.1 1,-0.1 -54,-0.1 -0.567 360.0 360.0 -66.4 106.1 11.3 5.7 -0.4 66 66 A S 0 0 160 -2,-0.8 -1,-0.1 -56,-0.1 -54,-0.0 -0.542 360.0 360.0 -73.5 360.0 13.8 7.9 1.4