==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-JUN-05 1ZVG . COMPND 2 MOLECULE: ALPHA-LIKE NEUROTOXIN BMK-I; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR X.YE,F.BOSMANS,C.LI,Y.ZHANG,D.C.WANG,J.TYTGAT . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4094.0 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 . 16 24.2 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 . 0 0.0 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 . 5 7.6 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 . 1 1.5 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 . 2 0 0 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 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 N 0 0 175 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.6 41.1 -0.9 -0.9 2 2 A S + 0 0 78 52,-0.1 53,-2.4 50,-0.0 2,-0.3 0.338 360.0 52.0 -91.8 5.3 40.6 2.6 -2.1 3 3 A V E +A 54 0A 42 51,-0.3 2,-0.3 52,-0.1 49,-0.0 -0.944 60.2 177.2-137.5 158.8 40.4 4.1 1.5 4 4 A R E -A 53 0A 68 49,-1.3 49,-2.7 -2,-0.3 2,-0.5 -0.988 31.2-116.8-158.3 157.0 42.4 3.9 4.7 5 5 A D E + 0 0 82 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.885 62.2 110.2 -97.2 125.7 42.5 5.2 8.2 6 6 A A E S-A 50 0A 12 44,-1.5 44,-3.0 -2,-0.5 2,-0.5 -0.969 73.3 -59.9-174.3 177.7 45.6 7.3 8.8 7 7 A Y E -A 49 0A 4 -2,-0.3 53,-2.2 53,-0.3 42,-0.2 -0.707 55.0-127.5 -74.9 127.1 47.1 10.7 9.4 8 8 A I B -C 59 0B 1 40,-1.1 8,-0.7 -2,-0.5 2,-0.3 -0.505 34.2-169.6 -70.9 144.8 46.2 12.9 6.5 9 9 A A B -D 15 0C 2 49,-2.1 6,-0.2 6,-0.2 2,-0.1 -0.880 17.9-123.4-133.5 167.2 49.3 14.6 5.0 10 10 A D > - 0 0 46 4,-1.7 3,-1.4 -2,-0.3 4,-0.1 -0.222 50.9 -78.9 -95.1-168.8 50.2 17.3 2.5 11 11 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.483 128.3 59.3 -73.4 -2.8 52.5 17.0 -0.5 12 12 A H T 3 S- 0 0 87 2,-0.2 54,-3.0 54,-0.2 -1,-0.3 0.281 117.2-107.5-106.0 7.1 55.5 17.2 1.7 13 13 A N S < S+ 0 0 18 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.851 75.7 139.5 65.5 38.1 54.7 14.1 3.8 14 14 A a - 0 0 16 51,-0.1 -4,-1.7 -4,-0.1 -1,-0.3 -0.922 49.5-127.7-114.4 137.0 53.8 16.4 6.8 15 15 A V B -D 9 0C 32 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.253 23.8-112.2 -72.0 168.1 50.9 15.9 9.1 16 16 A Y - 0 0 76 -8,-0.7 32,-2.0 32,-0.2 -8,-0.1 -0.921 33.1-140.4-102.7 111.0 48.3 18.6 9.9 17 17 A E - 0 0 145 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.276 23.1-159.4 -67.1 159.9 48.8 19.6 13.5 18 18 A b - 0 0 15 21,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.987 37.4-178.6-148.1 151.3 45.6 20.2 15.5 19 19 A A S S+ 0 0 82 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.466 82.1 42.5-117.9 -17.3 44.2 21.9 18.5 20 20 A R > - 0 0 148 1,-0.1 4,-1.2 17,-0.0 -1,-0.2 -0.992 65.7-139.5-136.0 144.3 40.5 20.8 18.0 21 21 A N H > S+ 0 0 71 -2,-0.4 4,-2.2 1,-0.2 3,-0.2 0.886 106.6 60.2 -64.2 -38.0 38.8 17.6 17.0 22 22 A E H > S+ 0 0 126 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.867 98.0 57.2 -57.8 -41.7 36.4 19.7 14.9 23 23 A Y H > S+ 0 0 88 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.916 110.6 44.7 -55.9 -44.9 39.2 21.0 12.8 24 24 A c H X S+ 0 0 0 -4,-1.2 4,-2.8 -3,-0.2 5,-0.3 0.861 109.7 52.9 -70.7 -38.8 40.2 17.5 11.9 25 25 A N H X S+ 0 0 67 -4,-2.2 4,-2.6 11,-0.3 5,-0.2 0.937 113.9 44.9 -62.3 -42.5 36.7 16.3 11.2 26 26 A D H X S+ 0 0 81 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.943 114.8 47.0 -63.3 -50.7 36.2 19.2 8.8 27 27 A L H X S+ 0 0 19 -4,-2.4 4,-0.7 -5,-0.2 -2,-0.2 0.919 116.2 44.9 -58.4 -46.6 39.6 18.7 7.2 28 28 A d H ><>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 3,-0.8 0.951 114.8 45.4 -65.7 -50.5 39.1 15.0 6.8 29 29 A T H ><5S+ 0 0 55 -4,-2.6 3,-1.7 -5,-0.3 -2,-0.2 0.847 107.2 56.6 -67.8 -32.6 35.5 15.0 5.5 30 30 A K H 3<5S+ 0 0 136 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.751 107.0 53.3 -70.6 -17.0 36.1 17.8 3.0 31 31 A N T <<5S- 0 0 62 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.215 132.4 -90.8 -98.8 13.9 38.8 15.6 1.5 32 32 A G T < 5S+ 0 0 38 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.337 83.6 130.3 100.2 -8.3 36.4 12.6 1.2 33 33 A A < - 0 0 7 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.256 61.6-125.7 -74.6 167.5 36.9 10.8 4.5 34 34 A K S S- 0 0 137 17,-2.6 2,-0.3 1,-0.3 18,-0.1 0.812 79.8 -30.9 -82.6 -33.0 34.0 9.7 6.7 35 35 A S E -B 51 0A 43 16,-0.9 16,-2.7 -7,-0.1 2,-0.3 -0.957 58.4-161.0-169.6 176.7 35.2 11.5 9.8 36 36 A G E -B 50 0A 7 -2,-0.3 2,-0.3 14,-0.2 -11,-0.3 -0.986 2.2-166.6-166.3 165.1 38.3 12.6 11.7 37 37 A Y E -B 49 0A 94 12,-2.2 12,-2.9 -2,-0.3 2,-0.5 -0.966 31.9 -93.9-153.8 165.8 39.7 13.6 15.0 38 38 A b E -B 48 0A 5 -2,-0.3 2,-0.6 10,-0.2 10,-0.2 -0.722 27.4-154.3 -88.2 129.1 42.7 15.2 16.6 39 39 A Q E +B 47 0A 31 8,-2.2 8,-2.1 -2,-0.5 -21,-0.2 -0.918 14.3 179.7-101.1 118.7 45.4 13.0 17.9 40 40 A W S S+ 0 0 147 -2,-0.6 2,-0.3 1,-0.3 6,-0.3 0.528 82.6 26.5 -91.4 -7.9 47.4 14.7 20.7 41 41 A V S S+ 0 0 122 4,-0.2 2,-0.3 6,-0.1 -1,-0.3 -0.973 84.3 115.1-150.1 140.4 49.5 11.5 20.9 42 42 A G S > S- 0 0 35 -2,-0.3 3,-1.4 -3,-0.1 4,-0.1 -0.980 74.7 -54.9 176.4-174.9 50.1 8.9 18.2 43 43 A K T 3 S+ 0 0 170 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.824 136.7 22.8 -53.2 -37.0 52.6 7.2 15.9 44 44 A Y T 3 S- 0 0 67 1,-0.5 -1,-0.3 3,-0.0 2,-0.2 0.100 115.0-113.1-119.1 19.7 53.8 10.5 14.5 45 45 A G S < S+ 0 0 31 -3,-1.4 -1,-0.5 2,-0.1 -4,-0.2 -0.481 76.1 9.7 83.9-155.5 52.8 12.8 17.4 46 46 A N S S+ 0 0 38 -6,-0.3 2,-0.2 -2,-0.2 -6,-0.2 -0.332 84.5 110.9 -63.1 133.8 50.1 15.5 17.1 47 47 A G E - B 0 39A 0 -8,-2.1 -8,-2.2 -30,-0.1 2,-0.3 -0.868 65.7 -74.4 170.4 161.4 48.0 15.4 14.0 48 48 A c E - B 0 38A 0 -32,-2.0 -40,-1.1 -2,-0.2 2,-0.5 -0.525 37.2-156.9 -74.8 135.0 44.7 14.8 12.4 49 49 A W E -AB 7 37A 58 -12,-2.9 -12,-2.2 -2,-0.3 2,-0.4 -0.948 9.4-157.8-112.8 129.4 43.6 11.2 11.9 50 50 A d E -AB 6 36A 0 -44,-3.0 -44,-1.5 -2,-0.5 2,-0.5 -0.865 10.4-137.8-112.1 144.7 41.0 10.5 9.2 51 51 A I E S- B 0 35A 41 -16,-2.7 -17,-2.6 -2,-0.4 -16,-0.9 -0.880 85.0 -6.8-101.5 124.8 38.7 7.5 8.9 52 52 A E E S- 0 0 80 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.919 79.6-176.9 57.8 52.2 38.3 6.0 5.4 53 53 A L E -A 4 0A 0 -49,-2.7 -49,-1.3 -3,-0.4 -1,-0.2 -0.662 29.4-114.2 -79.6 125.5 40.3 8.7 3.6 54 54 A P E > -A 3 0A 29 0, 0.0 3,-1.9 0, 0.0 -51,-0.3 -0.274 21.8-116.6 -62.6 148.7 40.3 8.0 -0.2 55 55 A D T 3 S+ 0 0 95 -53,-2.4 -52,-0.1 1,-0.3 4,-0.1 0.311 106.5 73.0 -73.4 7.5 43.7 7.1 -1.8 56 56 A N T 3 S+ 0 0 135 -54,-0.2 -1,-0.3 2,-0.1 -53,-0.1 0.499 91.0 72.1 -92.4 -4.5 43.9 10.2 -4.1 57 57 A V S < S- 0 0 15 -3,-1.9 -47,-0.1 -26,-0.1 -4,-0.0 -0.904 92.0-111.3-109.1 137.7 44.7 12.2 -0.9 58 58 A P - 0 0 60 0, 0.0 -49,-2.1 0, 0.0 2,-0.3 -0.234 27.0-164.1 -69.5 152.2 48.1 11.8 0.9 59 59 A I B -C 8 0B 39 -51,-0.3 2,-0.4 -4,-0.1 -51,-0.2 -0.886 36.3 -89.2-126.6 162.3 48.7 10.2 4.2 60 60 A R - 0 0 41 -53,-2.2 -53,-0.3 -2,-0.3 -46,-0.1 -0.599 51.3-177.5 -74.2 123.7 51.8 10.3 6.4 61 61 A V - 0 0 67 -2,-0.4 -1,-0.0 3,-0.1 0, 0.0 -0.751 38.8 -68.6-117.9 165.1 54.1 7.6 5.5 62 62 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.249 98.4 54.2 -54.6 142.8 57.5 6.5 7.0 63 63 A G S S- 0 0 58 -3,-0.1 2,-0.2 2,-0.0 -50,-0.0 -0.883 92.1 -46.6 127.3-160.3 60.2 9.0 6.4 64 64 A K - 0 0 150 -2,-0.3 2,-0.7 -50,-0.0 -3,-0.1 -0.655 44.8-107.0-111.2 164.7 60.4 12.7 7.1 65 65 A a 0 0 67 -2,-0.2 -52,-0.2 1,-0.1 -51,-0.1 -0.814 360.0 360.0 -84.6 119.0 58.3 15.8 6.7 66 66 A H 0 0 142 -54,-3.0 -54,-0.2 -2,-0.7 -1,-0.1 0.248 360.0 360.0-125.4 360.0 60.1 17.6 3.9