==== 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 01-JUN-05 1ZUT . 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) . 4100.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 39 59.1 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 . 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 . 6 9.1 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 0 180 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-147.1 40.6 -1.5 -0.8 2 2 A S + 0 0 59 52,-0.1 53,-2.7 54,-0.0 2,-0.3 0.390 360.0 55.0-101.4 -0.8 40.0 2.2 -1.7 3 3 A V E +A 54 0A 52 51,-0.2 2,-0.3 52,-0.1 49,-0.0 -0.938 59.5 173.5-130.1 154.3 39.5 3.6 1.8 4 4 A R E -A 53 0A 66 49,-1.3 49,-2.3 -2,-0.3 2,-0.6 -0.988 32.8-119.5-159.2 152.2 41.6 3.5 5.0 5 5 A D E + 0 0 77 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.839 61.3 113.8 -92.9 124.8 41.8 4.8 8.5 6 6 A A E S-A 50 0A 11 44,-1.5 44,-2.8 -2,-0.6 2,-0.6 -0.982 72.7 -62.7-172.8 176.0 44.9 6.8 9.0 7 7 A Y E -A 49 0A 6 -2,-0.3 53,-2.5 42,-0.2 42,-0.2 -0.694 55.3-131.1 -75.6 121.9 46.6 10.2 9.7 8 8 A I B -C 59 0B 2 40,-1.1 8,-0.7 -2,-0.6 2,-0.3 -0.453 31.1-165.1 -69.7 147.7 45.6 12.3 6.7 9 9 A A B -D 15 0C 2 49,-2.1 6,-0.2 6,-0.2 2,-0.1 -0.917 16.0-121.9-133.6 164.0 48.7 14.1 5.2 10 10 A D > - 0 0 44 4,-1.8 3,-1.4 -2,-0.3 4,-0.1 -0.144 50.2 -81.3 -89.6-168.1 49.5 16.9 2.9 11 11 A S T 3 S+ 0 0 101 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.483 128.6 59.5 -75.7 -1.6 51.6 16.7 -0.3 12 12 A H T 3 S- 0 0 84 2,-0.2 54,-2.5 54,-0.1 -1,-0.3 0.207 118.2-107.2-107.2 11.8 54.7 16.9 1.7 13 13 A N S < S+ 0 0 21 -3,-1.4 2,-0.4 1,-0.2 -2,-0.1 0.868 75.0 139.6 63.8 38.4 54.0 13.7 3.8 14 14 A a - 0 0 15 51,-0.1 -4,-1.8 -4,-0.1 -1,-0.2 -0.946 50.7-127.8-117.4 135.1 53.2 15.8 6.9 15 15 A V B -D 9 0C 33 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.248 26.6-112.4 -71.2 164.7 50.4 15.1 9.3 16 16 A Y - 0 0 74 -8,-0.7 32,-2.0 32,-0.3 -8,-0.1 -0.889 30.6-141.3 -98.7 110.3 48.0 17.9 10.1 17 17 A E - 0 0 147 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.267 22.9-159.8 -66.6 161.8 48.4 18.9 13.8 18 18 A b - 0 0 14 21,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.988 36.9-176.7-147.2 153.2 45.2 19.7 15.7 19 19 A A S S+ 0 0 84 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.513 82.4 42.5-116.3 -18.9 43.9 21.5 18.7 20 20 A R > - 0 0 144 1,-0.1 4,-1.1 17,-0.0 -1,-0.2 -0.970 66.5-138.9-132.9 146.7 40.2 20.5 18.2 21 21 A N H > S+ 0 0 82 -2,-0.4 4,-2.1 1,-0.2 3,-0.4 0.896 107.0 57.4 -66.8 -37.5 38.4 17.3 17.3 22 22 A E H > S+ 0 0 110 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.849 97.8 60.5 -63.2 -32.4 36.0 19.3 15.1 23 23 A Y H > S+ 0 0 87 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.916 110.0 43.8 -59.0 -40.5 38.9 20.7 13.1 24 24 A c H X S+ 0 0 0 -4,-1.1 4,-3.1 -3,-0.4 5,-0.3 0.874 109.0 53.5 -74.6 -39.8 39.8 17.1 12.1 25 25 A N H X S+ 0 0 52 -4,-2.1 4,-2.7 11,-0.3 5,-0.2 0.905 113.1 46.2 -61.2 -39.7 36.3 15.9 11.4 26 26 A D H X S+ 0 0 71 -4,-2.2 4,-2.5 2,-0.2 5,-0.3 0.963 114.3 45.9 -66.4 -53.8 35.9 18.8 9.0 27 27 A L H X S+ 0 0 21 -4,-2.2 4,-0.7 -5,-0.2 -2,-0.2 0.928 117.5 44.8 -54.0 -49.1 39.2 18.3 7.3 28 28 A d H ><>S+ 0 0 0 -4,-3.1 5,-2.0 1,-0.2 3,-0.7 0.951 115.2 45.1 -63.7 -50.3 38.6 14.6 7.0 29 29 A T H ><5S+ 0 0 51 -4,-2.7 3,-1.6 -5,-0.3 -1,-0.2 0.818 106.3 57.3 -68.6 -31.4 35.0 14.7 5.8 30 30 A K H 3<5S+ 0 0 137 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.761 107.3 53.5 -71.4 -15.5 35.6 17.4 3.2 31 31 A N T <<5S- 0 0 65 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.261 131.9 -90.6 -98.9 13.2 38.1 15.1 1.8 32 32 A G T < 5S+ 0 0 48 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.248 81.6 132.5 103.4 -11.3 35.8 12.1 1.5 33 33 A A < - 0 0 9 -5,-2.0 -1,-0.3 -6,-0.2 19,-0.2 -0.189 62.1-124.7 -70.5 162.4 36.2 10.4 4.9 34 34 A K S S- 0 0 163 17,-2.9 2,-0.3 1,-0.3 18,-0.1 0.886 81.6 -38.3 -73.8 -39.1 33.3 9.2 7.0 35 35 A S E -B 51 0A 37 16,-0.9 16,-3.0 -7,-0.1 2,-0.3 -0.947 58.0-156.4-168.7-179.1 34.6 11.2 10.0 36 36 A G E -B 50 0A 6 -2,-0.3 -11,-0.3 14,-0.3 2,-0.3 -0.985 3.5-167.9-167.7 161.6 37.7 12.2 11.9 37 37 A Y E -B 49 0A 94 12,-2.2 12,-2.8 -2,-0.3 2,-0.5 -0.934 34.2 -89.5-150.0 171.6 39.1 13.3 15.2 38 38 A b E -B 48 0A 5 -2,-0.3 2,-0.6 10,-0.2 10,-0.2 -0.772 30.0-155.7 -91.6 127.9 42.3 14.7 16.8 39 39 A Q E +B 47 0A 31 8,-2.6 8,-2.2 -2,-0.5 -21,-0.2 -0.921 14.2 178.6-101.8 115.4 44.9 12.3 18.0 40 40 A W S S+ 0 0 143 -2,-0.6 6,-0.4 6,-0.2 2,-0.3 0.480 78.9 27.3 -92.4 -5.5 47.0 13.8 20.7 41 41 A V S S+ 0 0 123 4,-0.3 2,-0.3 6,-0.1 -1,-0.2 -0.967 84.5 97.8-153.9 138.8 48.9 10.6 21.1 42 42 A G S > S- 0 0 38 -2,-0.3 3,-1.6 -3,-0.1 4,-0.1 -0.975 82.8 -39.2 167.8-169.0 49.5 7.9 18.5 43 43 A K T 3 S+ 0 0 170 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.806 141.4 19.0 -50.8 -37.6 52.0 6.4 15.9 44 44 A Y T 3 S- 0 0 80 1,-0.4 -1,-0.3 3,-0.0 -29,-0.1 0.105 108.9-127.6-121.5 18.8 53.0 9.9 14.8 45 45 A G S < S+ 0 0 25 -3,-1.6 -1,-0.4 2,-0.1 -4,-0.3 -0.332 73.5 23.0 71.5-149.6 51.8 11.9 17.8 46 46 A N S S+ 0 0 40 -6,-0.4 2,-0.3 -3,-0.1 -6,-0.2 -0.251 86.3 106.0 -56.4 128.6 49.6 14.9 17.5 47 47 A G E - B 0 39A 0 -8,-2.2 -8,-2.6 -30,-0.1 2,-0.3 -0.893 69.8 -75.1 171.8 161.0 47.6 14.9 14.2 48 48 A c E - B 0 38A 0 -32,-2.0 -40,-1.1 -2,-0.3 2,-0.4 -0.579 38.4-159.0 -76.2 133.8 44.3 14.4 12.6 49 49 A W E -AB 7 37A 57 -12,-2.8 -12,-2.2 -2,-0.3 2,-0.4 -0.925 9.3-157.3-111.1 134.3 43.1 10.8 12.2 50 50 A d E -AB 6 36A 0 -44,-2.8 -44,-1.5 -2,-0.4 2,-0.5 -0.888 11.0-136.7-118.3 148.9 40.4 10.0 9.5 51 51 A I E S- B 0 35A 35 -16,-3.0 -17,-2.9 -2,-0.4 -16,-0.9 -0.881 85.1 -8.4-103.5 122.8 38.0 7.2 9.2 52 52 A E E S- 0 0 95 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.906 79.6-176.9 59.9 48.0 37.5 5.7 5.7 53 53 A L E -A 4 0A 0 -49,-2.3 -49,-1.3 -3,-0.3 -1,-0.2 -0.637 30.2-113.5 -76.7 126.7 39.6 8.3 3.8 54 54 A P E > -A 3 0A 32 0, 0.0 3,-1.8 0, 0.0 -51,-0.2 -0.310 22.6-118.4 -62.5 145.5 39.6 7.6 0.0 55 55 A D T 3 S+ 0 0 91 -53,-2.7 -52,-0.1 1,-0.3 4,-0.1 0.256 105.8 72.6 -73.6 12.4 42.9 6.6 -1.4 56 56 A N T 3 S+ 0 0 138 -54,-0.2 -1,-0.3 2,-0.1 -54,-0.0 0.456 90.3 73.7 -96.1 -4.4 43.3 9.5 -3.8 57 57 A V S < S- 0 0 16 -3,-1.8 -47,-0.1 -26,-0.1 -4,-0.0 -0.900 93.5-110.5-106.0 136.7 44.0 11.6 -0.7 58 58 A P - 0 0 62 0, 0.0 -49,-2.1 0, 0.0 2,-0.3 -0.237 27.6-166.1 -68.7 151.3 47.4 11.2 1.0 59 59 A I B -C 8 0B 39 -51,-0.3 2,-0.3 -4,-0.1 -51,-0.2 -0.890 40.2 -85.9-126.5 161.3 48.0 9.6 4.4 60 60 A K - 0 0 26 -53,-2.5 -53,-0.2 -2,-0.3 -46,-0.1 -0.527 52.2-175.9 -68.9 129.6 51.2 9.8 6.5 61 61 A V - 0 0 71 -2,-0.3 -1,-0.0 3,-0.1 0, 0.0 -0.865 40.9 -68.4-121.3 162.0 53.6 7.1 5.3 62 62 A P S S+ 0 0 112 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.181 97.3 58.2 -50.2 134.5 57.0 6.1 6.8 63 63 A G S S- 0 0 56 -3,-0.0 2,-0.1 2,-0.0 -2,-0.0 -0.764 87.5 -45.2 133.6-179.6 59.5 8.9 6.1 64 64 A K - 0 0 155 -2,-0.2 2,-0.8 1,-0.1 -3,-0.1 -0.395 44.6-112.9 -88.6 162.2 60.0 12.5 6.8 65 65 A a 0 0 70 -2,-0.1 -52,-0.2 1,-0.1 -51,-0.1 -0.846 360.0 360.0 -87.7 113.1 57.7 15.5 6.5 66 66 A H 0 0 141 -54,-2.5 -54,-0.1 -2,-0.8 -1,-0.1 0.243 360.0 360.0-119.3 360.0 59.4 17.4 3.6