==== 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 13-JUN-05 1ZYW . 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) . 4115.0 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 . 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 . 7 10.6 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 0 197 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.0 17.3 -1.3 -13.0 2 2 A S + 0 0 84 52,-0.1 53,-2.2 54,-0.0 2,-0.3 0.384 360.0 47.2 -95.2 2.6 16.5 2.2 -14.4 3 3 A V E +A 54 0A 60 51,-0.2 2,-0.3 52,-0.1 49,-0.0 -0.954 64.6 175.8-134.7 157.0 16.0 3.7 -10.9 4 4 A R E -A 53 0A 66 49,-1.3 49,-2.6 -2,-0.3 2,-0.5 -0.984 32.5-118.0-156.4 154.6 18.1 3.5 -7.7 5 5 A D E + 0 0 83 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.863 62.3 114.0 -94.2 126.4 18.1 4.9 -4.2 6 6 A A E S-A 50 0A 12 44,-1.7 44,-2.9 -2,-0.5 2,-0.5 -0.977 71.7 -62.2-172.9 173.7 21.3 6.9 -3.7 7 7 A Y E -A 49 0A 5 -2,-0.3 53,-2.4 42,-0.2 42,-0.2 -0.711 54.8-128.2 -72.8 125.0 22.9 10.3 -3.1 8 8 A I B -C 59 0B 2 40,-1.0 8,-0.8 -2,-0.5 2,-0.3 -0.441 30.5-162.8 -68.3 145.8 22.0 12.5 -6.0 9 9 A A B -D 15 0C 2 49,-2.2 6,-0.2 6,-0.2 2,-0.1 -0.882 15.3-125.0-130.0 160.7 25.1 14.2 -7.5 10 10 A D > - 0 0 46 4,-1.8 3,-1.4 -2,-0.3 4,-0.1 -0.215 50.3 -82.2 -86.9-170.1 25.8 17.1 -9.8 11 11 A S T 3 S+ 0 0 104 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.488 128.2 60.2 -77.5 2.6 27.8 16.8 -13.1 12 12 A H T 3 S- 0 0 88 2,-0.2 54,-2.8 54,-0.1 -1,-0.3 0.255 118.0-106.8-107.4 7.0 31.0 17.0 -11.0 13 13 A N S < S+ 0 0 18 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.854 75.5 137.9 67.5 40.3 30.4 13.9 -8.9 14 14 A a - 0 0 15 51,-0.1 -4,-1.8 -4,-0.1 -1,-0.3 -0.939 52.0-127.0-117.9 135.4 29.6 16.0 -5.8 15 15 A V B -D 9 0C 34 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.329 26.8-113.2 -68.9 161.1 26.8 15.3 -3.4 16 16 A Y - 0 0 74 -8,-0.8 32,-2.1 32,-0.2 -8,-0.1 -0.882 31.1-140.3 -96.2 113.9 24.3 18.1 -2.6 17 17 A E - 0 0 147 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.267 23.9-160.0 -67.7 161.8 24.7 19.1 1.0 18 18 A b - 0 0 15 21,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.993 37.6-178.0-151.1 148.8 21.6 19.9 3.0 19 19 A A S S+ 0 0 83 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.495 82.0 42.7-115.6 -17.2 20.1 21.6 6.0 20 20 A R > - 0 0 147 1,-0.1 4,-1.1 17,-0.0 -1,-0.2 -0.984 67.0-138.1-134.7 141.4 16.5 20.6 5.5 21 21 A N H > S+ 0 0 82 -2,-0.3 4,-2.4 1,-0.2 3,-0.3 0.902 107.0 57.9 -62.5 -38.6 14.7 17.4 4.5 22 22 A E H > S+ 0 0 113 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.842 97.3 59.6 -63.6 -35.3 12.3 19.4 2.2 23 23 A Y H > S+ 0 0 86 1,-0.2 4,-2.4 -3,-0.2 -1,-0.2 0.933 111.7 42.4 -54.8 -46.0 15.3 20.8 0.2 24 24 A c H X S+ 0 0 0 -4,-1.1 4,-2.9 -3,-0.3 5,-0.3 0.888 110.3 53.6 -72.0 -37.7 16.1 17.2 -0.7 25 25 A N H X S+ 0 0 50 -4,-2.4 4,-2.7 11,-0.3 5,-0.2 0.938 113.3 45.4 -62.7 -41.4 12.6 16.0 -1.3 26 26 A D H X S+ 0 0 72 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.951 114.6 46.9 -63.7 -49.8 12.2 18.9 -3.8 27 27 A L H X S+ 0 0 19 -4,-2.4 4,-0.7 -5,-0.2 -2,-0.2 0.917 116.5 44.4 -59.0 -45.2 15.5 18.3 -5.4 28 28 A d H ><>S+ 0 0 0 -4,-2.9 5,-2.3 1,-0.2 3,-0.8 0.956 115.1 45.8 -66.7 -47.9 14.9 14.6 -5.8 29 29 A T H ><5S+ 0 0 52 -4,-2.7 3,-1.9 -5,-0.3 -2,-0.2 0.838 106.3 56.9 -70.5 -33.0 11.4 14.7 -7.0 30 30 A K H 3<5S+ 0 0 136 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.723 107.2 52.9 -70.9 -16.9 11.9 17.4 -9.6 31 31 A N T <<5S- 0 0 63 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.190 132.3 -92.2 -96.9 13.7 14.5 15.1 -11.0 32 32 A G T < 5S+ 0 0 49 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.391 80.4 134.6 99.4 -3.5 12.0 12.2 -11.2 33 33 A A < - 0 0 10 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.300 61.3-123.0 -74.7 166.9 12.5 10.4 -7.9 34 34 A K S S- 0 0 153 17,-2.5 2,-0.3 1,-0.3 18,-0.1 0.878 81.4 -38.6 -72.0 -41.0 9.7 9.3 -5.7 35 35 A S E -B 51 0A 39 16,-0.8 16,-2.8 -7,-0.1 2,-0.3 -0.949 57.5-156.0-170.4 175.3 10.9 11.2 -2.6 36 36 A G E -B 50 0A 7 -2,-0.3 2,-0.3 14,-0.3 -11,-0.3 -0.984 3.9-168.5-163.1 166.5 14.1 12.3 -0.9 37 37 A Y E -B 49 0A 92 12,-2.3 12,-2.9 -2,-0.3 2,-0.5 -0.960 33.9 -91.2-154.2 165.7 15.5 13.4 2.5 38 38 A b E -B 48 0A 5 -2,-0.3 2,-0.6 10,-0.2 10,-0.2 -0.765 29.9-154.7 -86.6 125.2 18.6 14.9 4.0 39 39 A Q E -B 47 0A 31 8,-2.6 8,-2.2 -2,-0.5 -21,-0.2 -0.894 13.9-179.8 -95.6 123.4 21.2 12.4 5.3 40 40 A W S S+ 0 0 136 -2,-0.6 6,-0.4 1,-0.3 2,-0.3 0.565 80.7 25.5 -96.7 -9.8 23.3 14.0 8.1 41 41 A V S S+ 0 0 125 4,-0.3 2,-0.3 6,-0.1 -1,-0.3 -0.957 85.5 109.7-145.2 146.0 25.3 10.7 8.4 42 42 A G S > S- 0 0 41 -2,-0.3 3,-1.8 -3,-0.1 4,-0.1 -0.958 80.3 -49.5 166.1-175.1 25.7 8.1 5.7 43 43 A K T 3 S+ 0 0 170 1,-0.3 3,-0.1 -2,-0.3 -1,-0.1 0.805 140.0 22.8 -54.7 -32.6 28.2 6.6 3.2 44 44 A Y T 3 S- 0 0 82 1,-0.4 -1,-0.3 3,-0.1 -29,-0.1 0.041 110.9-122.2-121.7 22.2 29.4 10.1 2.1 45 45 A G S < S+ 0 0 27 -3,-1.8 -1,-0.4 2,-0.0 -4,-0.3 -0.330 75.4 16.9 71.9-153.3 28.3 12.1 5.1 46 46 A N S S+ 0 0 39 -6,-0.4 2,-0.2 -3,-0.1 -6,-0.2 -0.279 86.2 105.9 -57.7 131.8 25.9 15.0 4.7 47 47 A G E - B 0 39A 0 -8,-2.2 -8,-2.6 -30,-0.1 2,-0.3 -0.882 68.9 -72.2 171.5 165.5 23.9 15.0 1.5 48 48 A c E - B 0 38A 0 -32,-2.1 -40,-1.0 -2,-0.2 2,-0.4 -0.546 37.9-158.6 -76.9 136.3 20.5 14.5 -0.1 49 49 A W E -AB 7 37A 56 -12,-2.9 -12,-2.3 -2,-0.3 2,-0.4 -0.936 8.8-158.3-113.1 130.8 19.4 10.9 -0.6 50 50 A d E -AB 6 36A 0 -44,-2.9 -44,-1.7 -2,-0.4 2,-0.5 -0.885 11.0-137.0-114.6 146.0 16.8 10.1 -3.2 51 51 A I E S- B 0 35A 36 -16,-2.8 -17,-2.5 -2,-0.4 -16,-0.8 -0.873 85.3 -7.1-101.8 122.9 14.4 7.2 -3.5 52 52 A E E S- 0 0 95 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.915 79.8-177.7 59.9 52.8 14.0 5.7 -7.0 53 53 A L E -A 4 0A 0 -49,-2.6 -49,-1.3 -3,-0.4 -1,-0.2 -0.665 29.5-113.5 -82.3 128.3 16.0 8.3 -8.8 54 54 A P E > -A 3 0A 28 0, 0.0 3,-1.9 0, 0.0 -51,-0.2 -0.288 21.1-118.2 -64.6 152.0 16.1 7.6 -12.6 55 55 A D T 3 S+ 0 0 90 -53,-2.2 -52,-0.1 1,-0.3 4,-0.1 0.345 105.7 72.1 -80.7 6.6 19.3 6.7 -14.2 56 56 A N T 3 S+ 0 0 138 -54,-0.2 -1,-0.3 2,-0.1 -53,-0.1 0.497 91.7 72.3 -87.4 -3.5 19.6 9.6 -16.5 57 57 A V S < S- 0 0 17 -3,-1.9 -47,-0.1 -26,-0.1 -4,-0.0 -0.904 93.2-110.1-108.3 136.5 20.4 11.7 -13.4 58 58 A P - 0 0 61 0, 0.0 -49,-2.2 0, 0.0 2,-0.3 -0.277 26.4-164.6 -69.6 151.7 23.8 11.3 -11.7 59 59 A I B -C 8 0B 40 -51,-0.3 2,-0.3 -4,-0.1 -51,-0.2 -0.867 38.1 -88.4-119.9 161.6 24.4 9.7 -8.3 60 60 A K + 0 0 26 -53,-2.4 2,-0.3 -2,-0.3 -53,-0.2 -0.553 52.3 178.8 -72.3 127.9 27.6 9.9 -6.2 61 61 A V - 0 0 76 -2,-0.3 -1,-0.0 3,-0.1 0, 0.0 -0.815 41.5 -62.4-121.4 171.1 30.0 7.2 -7.2 62 62 A G S S+ 0 0 64 -2,-0.3 2,-0.2 0, 0.0 -1,-0.1 -0.193 97.1 55.4 -54.4 141.2 33.5 6.4 -6.0 63 63 A G S S- 0 0 59 -3,-0.0 2,-0.1 2,-0.0 -2,-0.0 -0.712 88.3 -48.1 124.4-177.9 36.0 9.2 -6.7 64 64 A K - 0 0 156 -2,-0.2 2,-0.8 1,-0.1 -3,-0.1 -0.369 46.2-107.3 -91.5 164.3 36.3 12.8 -5.9 65 65 A a 0 0 73 1,-0.1 -52,-0.2 -2,-0.1 -51,-0.1 -0.846 360.0 360.0 -83.7 115.0 34.1 15.8 -6.2 66 66 A H 0 0 139 -54,-2.8 -54,-0.1 -2,-0.8 -1,-0.1 0.262 360.0 360.0-124.3 360.0 35.7 17.5 -9.2