==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 14-SEP-01 1JZB . COMPND 2 MOLECULE: NEUROTOXIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; . AUTHOR W.J.COOK,A.ZELL,D.D.WATT,S.E.EALICK . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4186.0 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 . 14 21.2 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 . 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 . 5 7.6 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 . 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 1 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 . 3 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 85 0, 0.0 50,-2.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 174.0 16.0 17.7 35.4 2 2 A E + 0 0 98 47,-0.2 2,-0.3 48,-0.1 47,-0.2 -0.865 360.0 109.4-117.7 155.3 16.4 21.3 34.0 3 3 A G E -A 48 0A 5 45,-1.3 45,-2.8 -2,-0.3 2,-0.3 -0.965 63.1 -53.8 164.3 179.9 17.9 24.3 35.7 4 4 A Y E -A 47 0A 36 -2,-0.3 54,-2.0 54,-0.3 43,-0.2 -0.667 52.8-115.2 -86.0 136.9 20.7 26.8 35.9 5 5 A L - 0 0 2 41,-2.2 9,-0.9 -2,-0.3 2,-0.4 -0.489 34.6-156.6 -67.6 140.1 24.2 25.5 36.3 6 6 A V B -D 13 0B 0 50,-0.5 2,-0.9 7,-0.2 7,-0.2 -0.977 19.5-119.0-125.3 137.1 25.6 26.6 39.7 7 7 A N >> - 0 0 55 5,-3.7 4,-3.6 -2,-0.4 3,-0.7 -0.640 20.6-145.8 -75.0 107.8 29.2 27.0 40.6 8 8 A K T 34 S+ 0 0 84 -2,-0.9 -1,-0.2 1,-0.2 -3,-0.0 0.757 96.6 46.7 -46.5 -27.0 29.6 24.6 43.5 9 9 A S T 34 S+ 0 0 99 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.847 124.6 24.9 -88.9 -34.2 32.1 27.0 45.1 10 10 A T T <4 S- 0 0 65 -3,-0.7 -2,-0.2 2,-0.2 3,-0.1 0.660 89.2-130.3-102.8 -20.6 30.3 30.3 44.8 11 11 A G < + 0 0 0 -4,-3.6 54,-0.4 1,-0.3 49,-0.3 0.570 68.4 132.1 78.9 5.7 26.7 29.2 44.7 12 12 A a - 0 0 38 -5,-0.4 -5,-3.7 52,-0.1 -1,-0.3 -0.623 58.4-116.5 -94.4 153.5 26.6 31.5 41.7 13 13 A K B -D 6 0B 84 -7,-0.2 2,-0.7 -2,-0.2 -7,-0.2 -0.313 33.3-100.7 -80.2 167.1 25.1 30.8 38.3 14 14 A Y - 0 0 52 -9,-0.9 32,-2.3 32,-0.3 -9,-0.2 -0.836 38.8-139.6 -95.4 113.7 27.2 30.7 35.1 15 15 A G - 0 0 68 -2,-0.7 2,-0.3 30,-0.2 30,-0.2 -0.343 21.5-179.6 -73.8 152.6 26.8 34.0 33.1 16 16 A b - 0 0 20 28,-0.2 29,-0.1 1,-0.1 28,-0.1 -0.883 20.4-165.0-159.5 120.5 26.5 34.1 29.3 17 17 A L S S+ 0 0 154 -2,-0.3 2,-0.4 27,-0.1 -1,-0.1 0.992 76.1 70.8 -66.9 -66.0 26.1 37.1 26.9 18 18 A K S S- 0 0 116 1,-0.1 23,-0.2 26,-0.1 2,-0.1 -0.403 78.4-148.5 -61.8 112.7 25.0 35.3 23.7 19 19 A L + 0 0 89 -2,-0.4 23,-0.2 21,-0.1 2,-0.1 -0.380 54.1 12.8 -83.4 158.7 21.4 34.1 24.2 20 20 A G B S+B 41 0A 35 21,-2.1 21,-1.5 -2,-0.1 2,-0.3 -0.469 115.9 31.9 79.5-149.0 19.7 31.0 22.7 21 21 A E S S+ 0 0 136 19,-0.2 2,-0.6 -2,-0.1 19,-0.1 -0.196 79.3 179.9 -44.6 100.4 21.7 28.2 21.0 22 22 A N >> - 0 0 19 17,-0.4 4,-2.1 -2,-0.3 3,-0.7 -0.884 28.1-169.2-119.9 105.7 24.9 28.6 23.1 23 23 A E H 3> S+ 0 0 102 -2,-0.6 4,-1.4 1,-0.2 -1,-0.1 0.754 89.8 58.4 -57.8 -26.0 27.8 26.4 22.5 24 24 A G H 3> S+ 0 0 42 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.839 109.5 39.3 -75.2 -35.6 29.4 27.6 25.7 25 25 A c H <> S+ 0 0 0 -3,-0.7 4,-1.7 2,-0.2 15,-0.2 0.779 113.1 57.0 -82.5 -31.5 26.6 26.6 28.1 26 26 A D H X S+ 0 0 31 -4,-2.1 4,-2.0 13,-0.4 -2,-0.2 0.882 107.8 47.7 -67.1 -39.9 26.0 23.3 26.2 27 27 A K H >X S+ 0 0 155 -4,-1.4 4,-1.3 2,-0.2 3,-0.7 0.997 114.3 44.4 -61.6 -64.7 29.7 22.3 26.7 28 28 A E H 3< S+ 0 0 84 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.776 112.8 55.7 -49.3 -32.5 29.7 23.1 30.4 29 29 A d H 3< S+ 0 0 0 -4,-1.7 7,-1.7 1,-0.2 -1,-0.3 0.904 107.5 45.8 -71.3 -41.3 26.3 21.4 30.6 30 30 A K H << S+ 0 0 91 -4,-2.0 5,-0.3 -3,-0.7 -2,-0.2 0.611 82.9 131.9 -75.5 -14.9 27.6 18.1 29.2 31 31 A A >X - 0 0 28 -4,-1.3 4,-4.0 1,-0.1 3,-1.8 -0.061 69.7-120.6 -42.1 138.8 30.7 18.1 31.4 32 32 A K T 34 S+ 0 0 203 1,-0.3 -1,-0.1 2,-0.2 -4,-0.0 0.819 116.8 54.0 -53.3 -36.1 31.1 14.7 33.0 33 33 A N T 34 S+ 0 0 113 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.699 117.6 38.7 -73.9 -16.4 30.9 16.4 36.4 34 34 A Q T <4 S- 0 0 4 -3,-1.8 -2,-0.2 -6,-0.1 -1,-0.2 0.852 82.6-164.0 -95.7 -49.9 27.6 17.9 35.2 35 35 A G < + 0 0 37 -4,-4.0 -5,-0.2 -5,-0.3 -3,-0.1 0.514 35.2 146.6 77.0 3.2 26.2 15.0 33.3 36 36 A G - 0 0 8 -7,-1.7 14,-0.2 -5,-0.4 -1,-0.2 -0.108 43.1-149.9 -65.7 171.2 23.6 17.1 31.6 37 37 A S S S+ 0 0 67 12,-2.2 2,-0.3 1,-0.3 13,-0.2 0.581 73.7 17.1-118.6 -19.9 22.6 16.4 28.0 38 38 A Y E - C 0 49A 90 11,-0.8 11,-1.0 -9,-0.1 2,-0.4 -0.892 60.5-178.7-160.2 129.3 21.7 19.9 26.6 39 39 A G E + C 0 48A 0 -2,-0.3 -13,-0.4 9,-0.2 -17,-0.4 -0.977 5.5 166.5-135.6 145.3 22.5 23.5 27.5 40 40 A Y E - C 0 47A 63 7,-1.4 7,-3.3 -2,-0.4 2,-0.6 -0.953 41.7 -95.7-146.0 160.0 21.7 27.0 26.3 41 41 A b E +BC 20 46A 3 -21,-1.5 -21,-2.1 -2,-0.3 2,-0.4 -0.707 44.8 174.2 -84.8 118.4 21.9 30.6 27.6 42 42 A Y - 0 0 121 3,-2.8 -2,-0.0 -2,-0.6 -23,-0.0 -0.974 66.0 -7.8-133.1 124.1 18.7 31.8 29.1 43 43 A A S S- 0 0 58 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.846 130.0 -58.3 63.9 31.7 18.1 35.1 30.9 44 44 A F S S+ 0 0 125 1,-0.2 2,-0.3 -27,-0.1 -28,-0.2 0.931 121.0 89.4 64.2 50.0 21.8 35.6 30.7 45 45 A A S S- 0 0 1 -30,-0.2 -3,-2.8 -29,-0.1 2,-0.6 -0.952 86.0 -87.0-165.4 157.5 22.8 32.4 32.6 46 46 A c E - C 0 41A 6 -32,-2.3 -41,-2.2 -2,-0.3 2,-0.3 -0.658 40.7-163.8 -83.2 119.1 23.5 28.9 31.6 47 47 A W E -AC 4 40A 48 -7,-3.3 -7,-1.4 -2,-0.6 2,-0.3 -0.753 7.9-160.6-100.1 148.2 20.5 26.6 31.4 48 48 A d E -AC 3 39A 0 -45,-2.8 -45,-1.3 -2,-0.3 2,-0.3 -0.879 10.5-162.0-130.8 162.4 20.7 22.8 31.4 49 49 A E E + C 0 38A 61 -11,-1.0 -12,-2.2 -2,-0.3 -11,-0.8 -0.857 68.2 24.0-133.6 166.2 18.7 19.7 30.5 50 50 A G S S+ 0 0 42 -2,-0.3 -48,-0.1 -14,-0.2 -1,-0.1 0.782 73.8 165.1 48.0 36.9 18.8 16.0 31.3 51 51 A L - 0 0 4 -50,-2.1 -1,-0.2 -15,-0.1 -16,-0.1 -0.644 37.5-118.1 -84.3 137.9 20.7 16.5 34.5 52 52 A P > - 0 0 55 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.335 27.0-108.6 -71.0 156.7 20.8 13.5 36.9 53 53 A E T 3 S+ 0 0 152 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.899 115.8 62.0 -49.4 -47.2 19.3 14.0 40.4 54 54 A S T 3 S+ 0 0 108 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.752 86.5 84.6 -53.7 -32.2 22.7 14.0 42.0 55 55 A T S < S- 0 0 10 -3,-1.3 2,-0.2 -21,-0.1 -21,-0.1 -0.612 79.6-131.5 -79.1 133.5 23.8 17.1 40.2 56 56 A P - 0 0 52 0, 0.0 -50,-0.5 0, 0.0 2,-0.3 -0.555 18.0-162.6 -85.9 148.0 22.7 20.3 41.9 57 57 A T - 0 0 33 2,-0.3 -52,-0.2 -2,-0.2 -44,-0.0 -0.897 42.3 -38.1-124.7 155.3 21.0 23.3 40.2 58 58 A Y S S+ 0 0 74 -54,-2.0 -54,-0.3 -2,-0.3 2,-0.1 -0.214 106.4 47.3 -53.1 140.2 20.6 26.8 41.4 59 59 A P S S- 0 0 88 0, 0.0 -2,-0.3 0, 0.0 5,-0.1 0.607 71.7-143.7 -91.3-177.0 20.1 27.7 44.1 60 60 A L B > -E 63 0C 27 3,-0.7 3,-0.6 -49,-0.3 5,-0.1 -0.918 12.7-136.2-107.1 129.2 22.3 26.1 46.7 61 61 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.785 102.7 16.6 -49.7 -37.4 20.7 25.3 50.2 62 62 A N T 3 S+ 0 0 147 1,-0.1 2,-0.5 -3,-0.0 -51,-0.0 0.282 116.4 73.2-124.2 9.6 23.7 26.6 52.1 63 63 A K B < -E 60 0C 88 -3,-0.6 -3,-0.7 -52,-0.1 2,-0.4 -0.919 63.6-165.0-130.1 107.5 25.6 28.6 49.6 64 64 A S + 0 0 92 -2,-0.5 -52,-0.1 1,-0.1 -2,-0.0 -0.725 29.4 169.9-101.2 142.4 24.2 32.0 48.5 65 65 A a 0 0 58 -54,-0.4 -52,-0.1 -2,-0.4 -1,-0.1 -0.066 360.0 360.0-127.4 22.9 25.0 34.2 45.6 66 66 A S 0 0 147 -54,-0.1 -2,-0.1 0, 0.0 -54,-0.0 0.275 360.0 360.0-161.9 360.0 22.0 36.3 46.4