==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-MAY-04 1T7E . COMPND 2 MOLECULE: ALPHA-LIKE NEUROTOXIN BMK-I; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR Y.XIANG,R.J.GUAN,X.L.HE,C.G.WANG,M.WANG,Y.ZHANG, . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4327.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 60.6 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 . 19 28.8 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 . 7 10.6 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 . 9 13.6 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 . 1 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 65 A N 0 0 200 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.7 -40.4 46.3 -46.5 2 66 A S + 0 0 68 52,-0.0 53,-2.4 50,-0.0 2,-0.3 0.074 360.0 67.2 -63.5 8.5 -40.1 47.1 -50.1 3 1 A V E +A 54 0A 57 51,-0.3 2,-0.3 52,-0.1 49,-0.0 -0.987 56.2 175.3-136.1 154.0 -38.2 43.8 -50.9 4 2 A R E -A 53 0A 66 49,-2.0 49,-2.8 -2,-0.3 2,-0.5 -0.988 35.0-113.6-152.2 153.0 -39.3 40.1 -50.8 5 3 A D E + 0 0 80 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.807 61.0 133.6 -86.6 133.6 -37.9 36.7 -51.6 6 4 A A E -A 50 0A 4 44,-1.9 44,-2.9 -2,-0.5 2,-0.7 -0.994 62.9 -84.9-170.4 162.9 -40.0 35.4 -54.5 7 5 A Y E -A 49 0A 14 -2,-0.3 53,-2.3 53,-0.3 42,-0.2 -0.774 48.7-130.4 -80.0 116.0 -40.2 33.7 -57.8 8 6 A I B -C 59 0B 2 40,-0.8 8,-0.6 -2,-0.7 2,-0.3 -0.410 30.0-142.9 -65.8 140.2 -39.7 36.5 -60.4 9 7 A A E -D 15 0C 17 49,-2.3 2,-0.3 6,-0.2 6,-0.2 -0.771 17.7-158.7-111.6 156.0 -42.4 36.2 -63.0 10 8 A K E > -D 14 0C 101 4,-2.6 4,-2.2 -2,-0.3 3,-0.0 -0.910 56.1 -40.7-122.4 153.6 -42.8 36.7 -66.7 11 9 A S T 4 S+ 0 0 112 -2,-0.3 54,-0.1 1,-0.3 -1,-0.0 -0.254 123.1 21.2 -55.6 138.8 -46.2 37.4 -68.4 12 10 A H T 4 S- 0 0 101 52,-0.1 54,-1.4 -3,-0.0 -1,-0.3 0.128 125.8 -64.9-114.7 101.5 -48.7 36.0 -67.6 13 11 A N T 4 S+ 0 0 28 1,-0.2 2,-0.3 52,-0.2 -2,-0.2 0.924 89.3 140.0 64.6 47.4 -48.0 34.7 -64.0 14 12 A a E < -D 10 0C 10 -4,-2.2 -4,-2.6 51,-0.1 -1,-0.2 -0.931 48.2-128.6-120.9 144.1 -45.2 32.3 -65.0 15 13 A V E -D 9 0C 15 -2,-0.3 2,-0.9 -6,-0.2 -6,-0.2 -0.388 31.9-105.5 -78.3 164.2 -41.9 31.4 -63.4 16 14 A Y - 0 0 55 -8,-0.6 32,-1.6 32,-0.3 -8,-0.1 -0.862 39.7-133.5 -89.8 108.6 -38.7 31.5 -65.3 17 15 A E + 0 0 160 -2,-0.9 2,-0.3 30,-0.2 30,-0.2 -0.250 36.8 168.4 -60.7 147.8 -37.8 27.8 -65.8 18 16 A b - 0 0 20 28,-0.3 3,-0.1 21,-0.1 28,-0.1 -0.964 40.8-175.1-156.2 168.4 -34.3 26.9 -65.1 19 17 A A S S+ 0 0 56 1,-0.3 2,-0.3 -2,-0.3 19,-0.1 0.448 75.4 55.1-132.4 -51.0 -31.7 24.3 -64.5 20 18 A R > - 0 0 157 1,-0.1 4,-1.0 17,-0.1 3,-0.4 -0.673 68.8-136.7-100.5 146.0 -28.5 26.2 -63.5 21 19 A N H > S+ 0 0 93 -2,-0.3 4,-2.5 1,-0.2 3,-0.2 0.858 97.5 61.8 -62.1 -41.5 -28.1 28.6 -60.6 22 20 A E H > S+ 0 0 108 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.799 100.2 55.6 -60.6 -34.2 -26.0 31.3 -62.5 23 21 A Y H > S+ 0 0 104 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.933 111.3 43.9 -61.1 -47.3 -28.8 31.9 -64.9 24 22 A c H X S+ 0 0 0 -4,-1.0 4,-2.8 -3,-0.2 5,-0.2 0.858 111.9 52.4 -69.1 -38.9 -31.1 32.7 -62.1 25 23 A N H X S+ 0 0 57 -4,-2.5 4,-2.5 11,-0.2 5,-0.2 0.934 111.6 46.9 -61.0 -46.2 -28.6 34.8 -60.2 26 24 A D H X S+ 0 0 87 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.897 115.0 46.7 -57.6 -46.1 -28.0 36.9 -63.4 27 25 A L H X S+ 0 0 13 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.951 114.4 46.2 -62.1 -51.6 -31.7 37.3 -64.0 28 26 A d H <>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 -2,-0.2 0.899 113.6 46.8 -62.4 -44.5 -32.5 38.2 -60.4 29 27 A T H ><5S+ 0 0 57 -4,-2.5 3,-2.0 1,-0.2 -1,-0.2 0.869 105.3 59.1 -71.0 -33.8 -29.7 40.7 -60.0 30 28 A K H 3<5S+ 0 0 170 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.882 107.1 51.1 -56.0 -35.6 -30.5 42.4 -63.3 31 29 A N T 3<5S- 0 0 58 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.226 130.9 -93.4 -90.4 13.1 -33.9 43.0 -61.8 32 30 A G T < 5S+ 0 0 49 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.422 79.9 133.6 97.4 -4.4 -32.6 44.5 -58.6 33 31 A A < - 0 0 9 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.357 62.5-122.5 -75.4 165.4 -32.4 41.5 -56.2 34 32 A K S S- 0 0 148 17,-2.2 2,-0.3 1,-0.2 18,-0.2 0.889 81.7 -39.1 -73.6 -39.0 -29.4 40.7 -54.0 35 33 A S E -B 51 0A 45 16,-1.0 16,-2.6 -7,-0.1 2,-0.3 -0.937 57.6-156.2-168.0-178.7 -29.0 37.2 -55.6 36 34 A G E -B 50 0A 8 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.977 2.7-165.0-167.9 164.3 -31.0 34.3 -56.9 37 35 A Y E -B 49 0A 98 12,-2.2 12,-2.7 -2,-0.3 2,-0.8 -0.946 34.5 -93.9-147.8 166.7 -30.8 30.6 -57.6 38 36 A b E -B 48 0A 6 -2,-0.3 2,-0.8 10,-0.2 10,-0.2 -0.794 34.5-152.5 -87.3 110.5 -32.6 27.8 -59.4 39 37 A Q E -B 47 0A 51 8,-2.5 8,-1.9 -2,-0.8 3,-0.5 -0.784 9.2-154.8 -82.8 112.6 -35.1 26.1 -57.1 40 38 A W E S+ 0 0 155 -2,-0.8 6,-0.1 6,-0.2 5,-0.1 -0.705 72.6 6.0 -83.7 137.6 -35.6 22.5 -58.3 41 39 A V E S+ 0 0 126 -2,-0.4 -1,-0.2 1,-0.1 5,-0.2 0.884 90.1 145.3 59.5 49.1 -38.9 20.9 -57.3 42 40 A G E > -B 45 0A 22 3,-1.8 3,-1.5 -3,-0.5 -1,-0.1 -0.163 68.7 -68.0 -97.9-165.2 -40.7 23.9 -55.7 43 41 A K T 3 S+ 0 0 174 1,-0.3 3,-0.1 -2,-0.1 -2,-0.0 0.791 136.1 29.4 -56.7 -32.4 -44.4 24.9 -55.7 44 42 A Y T 3 S- 0 0 62 1,-0.5 -1,-0.3 3,-0.0 2,-0.3 0.077 119.2-102.8-120.3 23.0 -44.4 25.7 -59.4 45 43 A G E < S- B 0 42A 32 -3,-1.5 -3,-1.8 2,-0.1 2,-0.5 -0.669 82.1 -6.7 92.7-149.7 -41.8 23.3 -60.5 46 44 A N E S+ 0 0 46 -2,-0.3 2,-0.3 -5,-0.2 -28,-0.3 -0.733 84.5 147.5 -84.0 123.8 -38.2 24.4 -61.4 47 45 A G E - B 0 39A 1 -8,-1.9 -8,-2.5 -2,-0.5 2,-0.4 -0.996 51.9 -91.9-154.7 156.4 -38.0 28.1 -61.2 48 46 A c E - B 0 38A 0 -32,-1.6 -40,-0.8 -2,-0.3 2,-0.5 -0.566 35.9-160.5 -74.1 124.4 -35.7 31.1 -60.4 49 47 A W E -AB 7 37A 61 -12,-2.7 -12,-2.2 -2,-0.4 2,-0.3 -0.919 8.1-155.2-107.4 121.2 -36.0 32.2 -56.8 50 48 A d E -AB 6 36A 0 -44,-2.9 -44,-1.9 -2,-0.5 2,-0.5 -0.779 8.0-137.8-103.9 143.1 -34.8 35.7 -56.1 51 49 A I E S- B 0 35A 42 -16,-2.6 -17,-2.2 -2,-0.3 -16,-1.0 -0.892 83.9 -6.3-102.6 122.2 -33.5 37.0 -52.8 52 50 A E E S- 0 0 78 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.931 80.3-179.2 57.7 54.2 -34.7 40.5 -51.8 53 51 A L E -A 4 0A 0 -49,-2.8 -49,-2.0 -3,-0.4 -1,-0.2 -0.698 36.0-103.1 -78.8 132.1 -36.4 41.3 -55.1 54 52 A P E > -A 3 0A 28 0, 0.0 3,-1.8 0, 0.0 -51,-0.3 -0.238 26.2-119.9 -58.4 146.8 -37.9 44.8 -55.1 55 53 A D T 3 S+ 0 0 91 -53,-2.4 -52,-0.1 1,-0.3 4,-0.1 0.609 107.3 67.5 -67.5 -12.2 -41.6 44.9 -54.6 56 54 A N T 3 S+ 0 0 126 -54,-0.3 -1,-0.3 2,-0.1 -53,-0.1 0.416 82.1 89.2 -87.1 2.8 -42.2 46.7 -58.0 57 55 A V S < S- 0 0 16 -3,-1.8 -4,-0.0 -4,-0.0 -26,-0.0 -0.878 87.4-114.0-100.7 123.8 -41.1 43.6 -59.9 58 56 A P - 0 0 91 0, 0.0 -49,-2.3 0, 0.0 2,-0.3 -0.264 35.5-165.9 -56.5 143.0 -43.9 41.1 -60.6 59 57 A I B -C 8 0B 48 -51,-0.2 2,-0.4 -4,-0.1 -51,-0.2 -0.817 29.0 -87.7-126.1 163.5 -43.8 37.7 -58.9 60 58 A R + 0 0 36 -53,-2.3 -53,-0.3 -2,-0.3 -46,-0.1 -0.600 50.4 170.5 -71.8 127.6 -45.5 34.3 -59.3 61 59 A V - 0 0 62 -2,-0.4 0, 0.0 -48,-0.0 0, 0.0 -0.853 47.4 -63.2-130.3 166.6 -48.7 34.1 -57.3 62 60 A P S S+ 0 0 114 0, 0.0 2,-0.2 0, 0.0 -1,-0.0 -0.285 92.4 79.1 -52.5 130.2 -51.5 31.5 -57.2 63 61 A G S S- 0 0 47 -50,-0.0 2,-0.3 -3,-0.0 -2,-0.0 -0.782 84.1 -53.9 148.5 170.0 -53.2 31.3 -60.6 64 62 A K - 0 0 172 -2,-0.2 2,-0.4 -50,-0.0 -52,-0.1 -0.594 42.9-142.3 -82.0 129.9 -52.8 29.9 -64.1 65 63 A a 0 0 57 -2,-0.3 -52,-0.2 -54,-0.1 -51,-0.1 -0.749 360.0 360.0 -84.1 133.1 -49.6 30.6 -66.0 66 64 A H 0 0 156 -54,-1.4 -52,-0.1 -2,-0.4 -2,-0.0 -0.989 360.0 360.0-152.2 360.0 -50.2 31.2 -69.7