==== 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 12-NOV-98 1SN1 . COMPND 2 MOLECULE: PROTEIN (NEUROTOXIN BMK M1); . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR X.L.HE,H.M.LI,X.Q.LIU,Z.H.ZENG,D.C.WANG . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4105.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 41 64.1 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 . 20 31.2 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 . 2 3.1 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 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 1 1 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 V 0 0 110 0, 0.0 2,-0.3 0, 0.0 30,-0.0 0.000 360.0 360.0 360.0 167.3 3.0 23.3 10.0 2 2 A R E -A 51 0A 68 49,-1.5 49,-2.7 2,-0.1 2,-0.5 -0.984 360.0-118.7-157.9 157.7 6.6 22.4 9.0 3 3 A D E + 0 0 80 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.868 61.5 120.8 -97.5 127.9 9.1 19.5 9.3 4 4 A A E -A 48 0A 8 44,-1.8 44,-3.4 -2,-0.5 2,-0.5 -0.982 68.1 -71.6-172.7 176.4 12.1 20.8 11.2 5 5 A Y E -A 47 0A 21 53,-0.3 53,-2.0 -2,-0.3 42,-0.2 -0.760 50.6-128.4 -86.2 125.9 14.4 20.4 14.2 6 6 A I B -D 57 0B 2 40,-1.2 8,-0.6 -2,-0.5 2,-0.3 -0.501 31.5-141.3 -70.5 149.5 12.4 21.4 17.3 7 7 A A E -E 13 0C 12 49,-2.1 6,-0.2 6,-0.1 -1,-0.0 -0.882 20.3-164.2-122.7 150.3 14.4 24.0 19.4 8 8 A K E > -E 12 0C 93 4,-2.5 4,-2.1 -2,-0.3 3,-0.1 -0.840 58.2 -31.7-116.3 161.0 15.2 24.8 23.0 9 9 A P T 4 S+ 0 0 105 0, 0.0 54,-0.1 0, 0.0 -1,-0.0 -0.307 123.1 12.4 -60.2 136.5 16.7 28.2 24.0 10 10 A H T 4 S- 0 0 109 52,-0.1 54,-1.8 -3,-0.0 48,-0.0 0.212 124.5 -60.8-120.0 106.8 18.5 29.8 22.4 11 11 A N T 4 S+ 0 0 33 1,-0.2 2,-0.4 52,-0.2 47,-0.1 0.932 90.8 138.4 63.1 50.4 18.5 28.2 18.9 12 12 A a E < -E 8 0C 12 -4,-2.1 -4,-2.5 51,-0.1 -1,-0.2 -0.949 48.8-127.7-124.5 143.0 19.7 24.8 20.0 13 13 A V E -E 7 0C 22 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.1 -0.382 28.9-106.3 -81.5 167.7 18.6 21.3 19.0 14 14 A Y - 0 0 60 -8,-0.6 32,-1.3 32,-0.2 -8,-0.1 -0.892 42.8-128.2 -92.8 110.5 17.5 18.6 21.4 15 15 A E B +B 45 0A 160 -2,-0.7 2,-0.3 30,-0.2 30,-0.2 -0.240 39.8 167.6 -58.8 148.8 20.5 16.2 21.3 16 16 A b + 0 0 17 28,-0.7 3,-0.1 1,-0.1 28,-0.1 -0.998 43.0 177.0-162.9 160.1 19.7 12.5 20.6 17 17 A A S S+ 0 0 92 -2,-0.3 2,-0.4 1,-0.2 19,-0.1 0.439 76.2 70.2-132.7 -26.0 20.7 9.0 19.8 18 18 A R > - 0 0 153 1,-0.1 4,-1.4 17,-0.1 3,-0.3 -0.846 63.1-150.8-106.2 131.5 17.3 7.2 20.0 19 19 A N H > S+ 0 0 87 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 0.842 96.0 58.2 -66.4 -32.1 14.4 7.6 17.6 20 20 A E H > S+ 0 0 112 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.855 101.6 54.7 -69.5 -34.6 11.7 6.9 20.2 21 21 A Y H > S+ 0 0 107 -3,-0.3 4,-2.6 1,-0.2 5,-0.3 0.947 110.6 46.4 -61.3 -47.0 12.9 9.8 22.5 22 22 A c H X S+ 0 0 0 -4,-1.4 4,-2.7 1,-0.2 5,-0.3 0.871 109.4 53.7 -67.0 -34.5 12.5 12.2 19.6 23 23 A N H X S+ 0 0 66 -4,-1.9 4,-2.8 11,-0.3 5,-0.3 0.937 111.6 46.7 -64.6 -40.5 9.0 10.8 18.7 24 24 A D H X S+ 0 0 92 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.932 115.2 44.1 -61.4 -53.4 7.9 11.3 22.3 25 25 A L H X S+ 0 0 14 -4,-2.6 4,-0.9 2,-0.2 -2,-0.2 0.893 116.8 47.5 -62.5 -41.4 9.3 14.9 22.5 26 26 A d H ><>S+ 0 0 0 -4,-2.7 5,-2.3 -5,-0.3 3,-1.0 0.969 114.2 43.4 -67.5 -51.8 7.9 15.8 19.1 27 27 A T H ><5S+ 0 0 53 -4,-2.8 3,-1.8 1,-0.3 -1,-0.2 0.850 107.4 61.9 -65.6 -27.3 4.4 14.5 19.5 28 28 A K H 3<5S+ 0 0 142 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.824 105.5 48.1 -67.1 -23.4 4.3 16.0 23.0 29 29 A N T <<5S- 0 0 60 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.162 132.4 -92.2 -98.7 15.8 4.7 19.4 21.3 30 30 A G T < 5S+ 0 0 49 -3,-1.8 -3,-0.2 1,-0.3 2,-0.1 0.507 79.9 135.5 94.2 4.3 2.0 18.6 18.8 31 31 A A < - 0 0 9 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.453 62.1-120.0 -83.9 166.0 3.9 17.1 15.9 32 32 A K S S- 0 0 143 17,-2.0 2,-0.3 1,-0.2 18,-0.2 0.867 80.4 -45.0 -68.6 -41.4 2.8 14.1 14.0 33 33 A S E -C 49 0A 36 16,-1.0 16,-2.7 -7,-0.1 2,-0.3 -0.950 57.8-155.4-175.1-179.1 5.9 12.1 14.8 34 34 A G E -C 48 0A 7 -2,-0.3 2,-0.3 14,-0.2 -11,-0.3 -0.985 4.9-166.6-170.9 163.6 9.7 12.5 14.9 35 35 A Y E -C 47 0A 87 12,-2.2 12,-3.0 -2,-0.3 2,-0.5 -0.908 37.7 -85.1-150.7 173.0 13.0 10.8 14.8 36 36 A b E -C 46 0A 22 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.800 45.1-172.7 -91.1 127.0 16.7 11.4 15.5 37 37 A Q E -C 45 0A 73 8,-2.9 8,-2.4 -2,-0.5 2,-0.3 -0.969 18.4-138.2-129.0 125.7 18.6 13.1 12.6 38 38 A W E +C 44 0A 165 -2,-0.4 2,-0.4 6,-0.2 6,-0.3 -0.561 22.0 178.5 -79.5 138.7 22.2 13.8 12.2 39 39 A V E >> -C 43 0A 15 4,-3.0 4,-5.1 -2,-0.3 3,-1.1 -0.973 26.3-143.3-138.2 122.4 23.1 17.1 10.7 40 40 A G T 34 S+ 0 0 52 -2,-0.4 -1,-0.2 1,-0.3 4,-0.1 0.962 103.0 50.8 -51.9 -56.6 26.8 18.0 10.2 41 41 A K T 34 S+ 0 0 153 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.693 133.3 16.3 -54.7 -20.0 26.3 21.7 11.1 42 42 A Y T <4 S- 0 0 44 -3,-1.1 2,-0.2 1,-0.3 -2,-0.2 0.496 94.6-138.4-130.1 -9.5 24.4 20.6 14.3 43 43 A G E < - C 0 39A 23 -4,-5.1 -4,-3.0 -28,-0.1 2,-0.6 -0.607 67.8 -7.2 82.0-144.7 25.2 16.8 15.0 44 44 A N E S+ C 0 38A 69 -6,-0.3 -28,-0.7 -2,-0.2 2,-0.3 -0.773 76.2 158.0 -90.8 131.3 22.3 14.7 16.1 45 45 A G E -BC 15 37A 0 -8,-2.4 -8,-2.9 -2,-0.6 2,-0.4 -0.935 46.4 -92.5-142.9 160.9 19.0 16.5 16.8 46 46 A c E - C 0 36A 0 -32,-1.3 -40,-1.2 -2,-0.3 2,-0.5 -0.663 36.4-159.6 -79.2 126.5 15.3 15.6 17.0 47 47 A W E -AC 5 35A 62 -12,-3.0 -12,-2.2 -2,-0.4 2,-0.4 -0.931 7.8-156.6-109.1 125.1 13.6 16.2 13.7 48 48 A d E -AC 4 34A 0 -44,-3.4 -44,-1.8 -2,-0.5 2,-0.5 -0.833 6.7-142.4-108.4 142.8 9.8 16.6 13.9 49 49 A I E S+ C 0 33A 49 -16,-2.7 -17,-2.0 -2,-0.4 -16,-1.0 -0.859 84.0 2.3-104.0 133.8 7.2 16.1 11.2 50 50 A E E S- 0 0 89 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.892 82.6-179.6 61.1 44.6 4.2 18.4 11.0 51 51 A L E -A 2 0A 0 -49,-2.7 -49,-1.5 -3,-0.4 -1,-0.2 -0.579 35.2-101.9 -76.3 133.7 5.4 20.6 13.9 52 52 A P > - 0 0 31 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.190 27.5-118.5 -53.6 146.4 2.9 23.4 14.7 53 53 A D T 3 S+ 0 0 103 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.792 109.6 59.2 -56.1 -32.2 4.0 26.9 13.4 54 54 A N T 3 S+ 0 0 141 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.535 82.6 95.2 -80.9 -4.1 4.1 28.3 16.9 55 55 A V S < S- 0 0 15 -3,-1.7 -4,-0.0 -26,-0.1 -26,-0.0 -0.754 84.6-111.0 -90.1 129.1 6.7 25.9 18.2 56 56 A P - 0 0 86 0, 0.0 -49,-2.1 0, 0.0 2,-0.3 -0.293 37.3-167.8 -56.4 138.6 10.3 27.2 18.0 57 57 A I B -D 6 0B 44 -51,-0.3 2,-0.3 -44,-0.0 -51,-0.2 -0.836 30.1 -90.0-127.9 166.7 12.7 25.5 15.4 58 58 A R + 0 0 29 -53,-2.0 -53,-0.3 -2,-0.3 -46,-0.0 -0.614 46.8 177.0 -76.0 127.0 16.4 25.5 14.7 59 59 A V - 0 0 71 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.798 44.8 -67.9-122.3 168.2 17.4 28.2 12.3 60 60 A P S S+ 0 0 113 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.263 91.6 64.9 -58.7 144.9 20.9 29.1 11.1 61 61 A G S S- 0 0 47 -3,-0.0 2,-0.4 2,-0.0 -2,-0.0 -0.755 85.5 -38.4 135.7 179.6 23.1 30.5 13.8 62 62 A K - 0 0 170 -2,-0.2 2,-0.3 -50,-0.0 -52,-0.1 -0.643 42.9-135.8 -91.0 129.0 24.7 29.9 17.0 63 63 A a 0 0 57 -2,-0.4 -52,-0.2 -54,-0.1 -51,-0.1 -0.613 360.0 360.0 -73.7 130.6 23.1 27.9 19.8 64 64 A H 0 0 161 -54,-1.8 -52,-0.1 -2,-0.3 0, 0.0 -0.940 360.0 360.0-157.6 360.0 23.7 29.8 23.1