==== 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 1T7B . 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) . 4183.0 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 . 17 25.8 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 . 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 . 7 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.1 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 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 . 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 0 170 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-171.8 19.4 -0.9 -13.2 2 66 A S + 0 0 75 1,-0.1 53,-1.7 52,-0.1 2,-0.3 0.792 360.0 32.0 -76.7 -30.9 17.2 2.0 -14.4 3 1 A V E +A 54 0A 57 51,-0.2 2,-0.3 52,-0.1 -1,-0.1 -0.953 66.5 175.8-128.6 150.2 16.7 3.4 -10.9 4 2 A R E -A 53 0A 64 49,-1.6 49,-2.4 -2,-0.3 2,-0.5 -0.993 30.5-124.3-150.8 152.7 18.9 3.6 -7.8 5 3 A D E + 0 0 82 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.883 60.0 114.2 -96.3 126.5 19.0 5.0 -4.3 6 4 A A E S-A 50 0A 11 44,-1.7 44,-3.0 -2,-0.5 2,-0.5 -0.978 71.0 -62.0-173.4 179.4 22.1 7.2 -3.8 7 5 A Y E -A 49 0A 5 -2,-0.3 53,-2.2 53,-0.3 42,-0.2 -0.709 53.6-128.8 -79.8 123.2 23.6 10.6 -3.3 8 6 A I B -C 59 0B 2 40,-1.0 8,-0.5 -2,-0.5 2,-0.3 -0.457 31.0-142.4 -68.9 148.8 22.6 12.8 -6.2 9 7 A A E -D 15 0C 6 49,-2.2 6,-0.2 6,-0.2 -1,-0.0 -0.882 17.2-160.7-121.7 152.0 25.7 14.5 -7.7 10 8 A Q E > -D 14 0C 76 4,-2.7 4,-2.1 -2,-0.3 3,-0.4 -0.739 57.0 -28.6-115.8 166.9 26.7 17.8 -9.2 11 9 A P T 4 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 -0.373 126.5 12.6 -63.6 131.1 29.8 18.5 -11.3 12 10 A H T 4 S- 0 0 101 -2,-0.1 54,-2.3 52,-0.1 -2,-0.0 0.238 124.8 -63.3-118.6 105.9 32.2 16.8 -10.9 13 11 A N T 4 S+ 0 0 33 -3,-0.4 2,-0.4 1,-0.2 47,-0.0 0.921 89.8 139.7 62.1 47.9 31.2 13.8 -8.8 14 12 A a E < -D 10 0C 12 -4,-2.1 -4,-2.7 51,-0.1 -1,-0.2 -0.948 48.9-125.9-122.5 141.9 30.3 16.0 -5.7 15 13 A V E -D 9 0C 24 -2,-0.4 2,-0.6 -6,-0.2 -6,-0.2 -0.267 24.2-115.4 -77.9 169.8 27.4 15.6 -3.4 16 14 A Y - 0 0 56 -8,-0.5 32,-1.9 32,-0.2 -8,-0.1 -0.959 31.8-138.9-104.5 118.0 24.9 18.3 -2.6 17 15 A E - 0 0 144 -2,-0.6 2,-0.3 30,-0.2 30,-0.1 -0.310 22.8-157.9 -71.8 164.3 25.3 19.3 1.1 18 16 A b - 0 0 16 21,-0.1 3,-0.1 1,-0.1 29,-0.0 -0.988 36.5-178.8-148.1 153.8 22.1 20.0 3.0 19 17 A A S S+ 0 0 83 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.573 82.5 41.4-116.5 -28.5 20.7 21.8 6.0 20 18 A R > - 0 0 147 1,-0.1 4,-1.1 17,-0.0 -1,-0.3 -0.939 66.5-139.1-125.9 146.8 17.0 20.7 5.5 21 19 A N H > S+ 0 0 83 -2,-0.3 4,-2.3 1,-0.2 3,-0.2 0.892 106.0 59.9 -67.4 -37.6 15.3 17.4 4.5 22 20 A E H > S+ 0 0 118 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.859 97.6 58.6 -59.8 -37.1 12.8 19.4 2.4 23 21 A Y H > S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.935 110.1 43.7 -57.2 -46.6 15.7 20.8 0.3 24 22 A c H X S+ 0 0 0 -4,-1.1 4,-3.0 2,-0.2 5,-0.3 0.873 110.5 53.3 -69.3 -37.6 16.7 17.3 -0.6 25 23 A N H X S+ 0 0 52 -4,-2.3 4,-2.5 11,-0.3 5,-0.3 0.934 113.1 44.9 -63.5 -41.0 13.2 16.1 -1.3 26 24 A D H X S+ 0 0 79 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.918 115.3 47.1 -65.8 -45.7 12.7 19.0 -3.7 27 25 A L H X S+ 0 0 18 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.910 115.6 45.4 -62.9 -44.1 16.0 18.5 -5.4 28 26 A d H ><>S+ 0 0 0 -4,-3.0 5,-2.3 1,-0.2 3,-1.0 0.948 115.4 44.0 -66.6 -49.9 15.5 14.7 -5.7 29 27 A T H ><5S+ 0 0 55 -4,-2.5 3,-2.0 -5,-0.3 -2,-0.2 0.841 105.4 62.2 -66.8 -33.4 11.9 14.8 -7.0 30 28 A K H 3<5S+ 0 0 147 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.730 106.2 49.1 -63.0 -20.9 12.7 17.6 -9.4 31 29 A N T <<5S- 0 0 64 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.145 132.5 -88.7-105.5 18.6 15.1 15.2 -11.0 32 30 A G T < 5S+ 0 0 50 -3,-2.0 -3,-0.2 1,-0.2 -2,-0.1 0.377 81.4 137.0 95.8 -4.6 12.7 12.3 -11.3 33 31 A A < - 0 0 11 -5,-2.3 -1,-0.2 -6,-0.2 19,-0.2 -0.218 59.8-125.9 -72.3 166.3 13.2 10.6 -7.9 34 32 A K S S- 0 0 158 17,-2.7 2,-0.3 1,-0.3 18,-0.1 0.880 80.9 -41.2 -77.4 -40.1 10.4 9.3 -5.7 35 33 A S E -B 51 0A 38 16,-0.9 16,-2.8 -7,-0.1 -1,-0.3 -0.951 58.1-153.9-170.3-179.5 11.6 11.3 -2.7 36 34 A G E -B 50 0A 8 -2,-0.3 2,-0.3 14,-0.2 -11,-0.3 -0.986 3.6-165.6-164.6 165.7 14.7 12.3 -0.9 37 35 A Y E -B 49 0A 90 12,-2.3 12,-2.9 -2,-0.3 2,-0.6 -0.957 34.0 -93.1-153.0 167.0 16.2 13.4 2.5 38 36 A b E -B 48 0A 5 -2,-0.3 2,-0.7 10,-0.2 10,-0.2 -0.794 30.4-153.9 -89.2 121.7 19.2 14.9 4.0 39 37 A Q E -B 47 0A 40 8,-2.8 8,-1.9 -2,-0.6 -21,-0.1 -0.873 13.3-178.9 -94.7 109.2 21.9 12.4 5.2 40 38 A W S S+ 0 0 137 -2,-0.7 6,-0.4 6,-0.2 2,-0.3 0.547 78.8 22.0 -85.0 -8.0 23.9 14.1 8.0 41 39 A V S S+ 0 0 115 4,-0.3 2,-0.3 6,-0.1 -1,-0.2 -0.956 85.3 103.7-152.9 145.3 26.0 10.9 8.2 42 40 A G S > S- 0 0 40 -2,-0.3 3,-1.7 -3,-0.1 4,-0.1 -0.941 81.5 -39.7 163.2-173.7 26.6 8.2 5.6 43 41 A K T 3 S+ 0 0 165 1,-0.3 3,-0.1 -2,-0.3 -1,-0.0 0.735 138.6 20.6 -47.2 -36.2 29.1 6.9 3.1 44 42 A Y T 3 S- 0 0 69 1,-0.5 -1,-0.3 3,-0.0 -29,-0.1 0.158 110.8-117.6-122.5 17.9 30.2 10.4 2.0 45 43 A G S < S+ 0 0 27 -3,-1.7 -1,-0.5 2,-0.1 -4,-0.3 -0.433 76.0 13.1 82.0-158.2 29.1 12.5 4.9 46 44 A N S S+ 0 0 39 -6,-0.4 2,-0.3 -2,-0.1 -6,-0.2 -0.266 85.3 114.8 -56.1 130.6 26.5 15.2 4.7 47 45 A G E - B 0 39A 0 -8,-1.9 -8,-2.8 -30,-0.1 2,-0.3 -0.910 66.4 -77.8 174.1 161.0 24.6 15.2 1.5 48 46 A c E - B 0 38A 0 -32,-1.9 -40,-1.0 -2,-0.3 2,-0.4 -0.603 38.5-158.2 -77.4 131.4 21.2 14.7 -0.2 49 47 A W E -AB 7 37A 55 -12,-2.9 -12,-2.3 -2,-0.3 2,-0.4 -0.946 7.9-157.4-112.3 128.2 20.1 11.0 -0.6 50 48 A d E -AB 6 36A 0 -44,-3.0 -44,-1.7 -2,-0.4 2,-0.5 -0.869 9.9-139.1-112.2 143.0 17.5 10.2 -3.3 51 49 A I E S- B 0 35A 37 -16,-2.8 -17,-2.7 -2,-0.4 -16,-0.9 -0.880 84.4 -5.7-100.7 122.5 15.1 7.3 -3.5 52 50 A E E S- 0 0 99 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.926 78.7-176.5 60.3 52.2 14.7 5.8 -7.0 53 51 A L E -A 4 0A 0 -49,-2.4 -49,-1.6 -3,-0.4 -1,-0.2 -0.640 30.6-112.5 -79.4 132.8 16.7 8.4 -9.0 54 52 A P E > -A 3 0A 33 0, 0.0 3,-1.4 0, 0.0 -51,-0.2 -0.294 25.6-117.9 -62.4 151.5 16.5 7.7 -12.8 55 53 A D T 3 S+ 0 0 91 -53,-1.7 -52,-0.1 1,-0.3 4,-0.1 0.352 106.0 72.2 -81.0 11.0 19.9 6.7 -14.3 56 54 A N T 3 S+ 0 0 136 -54,-0.1 -1,-0.3 2,-0.1 -54,-0.0 0.469 88.1 80.5 -94.9 -1.6 20.3 9.7 -16.7 57 55 A V S < S- 0 0 11 -3,-1.4 2,-0.1 -26,-0.1 -4,-0.0 -0.856 90.0-112.2-103.1 136.8 21.0 11.7 -13.5 58 56 A P - 0 0 81 0, 0.0 -49,-2.2 0, 0.0 2,-0.3 -0.339 30.3-168.8 -70.3 146.6 24.5 11.6 -11.9 59 57 A I B -C 8 0B 39 -51,-0.3 2,-0.4 -4,-0.1 -51,-0.2 -0.864 36.1 -89.2-128.0 162.7 25.1 10.0 -8.5 60 58 A R + 0 0 39 -53,-2.2 -53,-0.3 -2,-0.3 -46,-0.1 -0.611 51.8 177.5 -75.3 126.5 28.2 10.2 -6.3 61 59 A V - 0 0 67 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.762 42.0 -63.8-123.2 169.6 30.6 7.3 -7.2 62 60 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.258 95.3 55.0 -55.8 139.8 34.0 6.4 -5.8 63 61 A G S S- 0 0 54 -3,-0.0 2,-0.3 2,-0.0 -3,-0.0 -0.842 89.4 -33.4 133.8-168.8 36.7 9.0 -6.5 64 62 A K - 0 0 163 -2,-0.3 2,-0.5 -50,-0.0 -52,-0.1 -0.694 42.2-132.3 -95.8 137.2 37.4 12.7 -6.1 65 63 A a 0 0 61 -2,-0.3 -52,-0.2 -54,-0.1 -51,-0.1 -0.754 360.0 360.0 -81.5 125.2 34.9 15.5 -6.0 66 64 A H 0 0 146 -54,-2.3 -52,-0.1 -2,-0.5 -1,-0.0 -0.737 360.0 360.0-144.0 360.0 36.4 18.2 -8.4