==== 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 08-MAY-04 1T7A . 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) . 4078.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 57.6 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 . 5 7.6 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 0 173 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.0 17.7 -1.0 -13.6 2 2 A S + 0 0 78 52,-0.1 53,-2.6 50,-0.0 2,-0.3 0.512 360.0 47.5 -87.7 -6.4 16.9 2.6 -14.8 3 3 A V E +A 54 0A 41 51,-0.2 2,-0.3 52,-0.1 49,-0.1 -0.929 61.0 179.6-133.2 158.7 16.7 4.1 -11.2 4 4 A R E -A 53 0A 68 49,-1.4 49,-2.9 -2,-0.3 2,-0.6 -0.993 30.0-117.6-155.9 156.5 18.8 3.9 -8.1 5 5 A D E + 0 0 82 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.869 62.4 106.5 -96.8 124.8 18.9 5.2 -4.5 6 6 A A E S-A 50 0A 13 44,-1.6 44,-3.0 -2,-0.6 2,-0.5 -0.979 73.5 -55.9-175.8-178.8 22.0 7.3 -3.9 7 7 A Y E -A 49 0A 4 -2,-0.3 53,-2.2 53,-0.3 42,-0.2 -0.685 54.5-129.5 -76.8 125.4 23.5 10.7 -3.3 8 8 A I B -C 59 0B 2 40,-1.2 8,-0.7 -2,-0.5 2,-0.3 -0.525 34.0-169.6 -73.1 145.4 22.6 12.9 -6.2 9 9 A A B -D 15 0C 2 49,-2.1 6,-0.2 6,-0.2 51,-0.0 -0.889 19.5-121.5-134.6 166.5 25.7 14.6 -7.7 10 10 A D > - 0 0 39 4,-1.8 3,-2.0 -2,-0.3 4,-0.2 -0.347 50.5 -83.0 -95.4-178.5 26.6 17.4 -10.1 11 11 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 55,-0.0 0.615 128.3 60.7 -63.0 -10.0 28.8 16.9 -13.2 12 12 A H T 3 S- 0 0 96 54,-0.2 54,-2.9 2,-0.2 3,-0.1 0.349 117.5-109.8 -97.2 5.0 31.9 17.2 -11.0 13 13 A N S < S+ 0 0 19 -3,-2.0 2,-0.4 1,-0.3 48,-0.1 0.856 74.0 139.5 67.6 38.0 31.0 14.2 -8.9 14 14 A a - 0 0 16 -4,-0.2 -4,-1.8 51,-0.1 -1,-0.3 -0.918 50.2-125.6-114.2 138.6 30.2 16.4 -5.9 15 15 A V B -D 9 0C 31 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.251 24.4-111.4 -74.6 167.3 27.2 15.9 -3.6 16 16 A Y - 0 0 77 -8,-0.7 32,-2.0 32,-0.2 -8,-0.1 -0.911 34.1-140.4-101.2 110.4 24.7 18.5 -2.9 17 17 A E - 0 0 144 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.285 23.0-159.3 -67.1 158.8 25.1 19.6 0.7 18 18 A b + 0 0 16 21,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.979 37.9 180.0-145.5 155.8 22.0 20.2 2.7 19 19 A A S S+ 0 0 82 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.499 82.1 44.1-121.7 -22.3 20.5 21.9 5.8 20 20 A R > - 0 0 140 1,-0.1 4,-1.2 17,-0.0 -1,-0.3 -0.968 65.9-140.6-130.4 144.3 16.9 20.9 5.3 21 21 A N H > S+ 0 0 73 -2,-0.4 4,-2.1 1,-0.2 3,-0.3 0.901 106.6 59.0 -65.0 -39.2 15.2 17.6 4.3 22 22 A E H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.866 97.7 58.6 -58.0 -39.3 12.7 19.6 2.2 23 23 A Y H > S+ 0 0 86 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.922 110.2 44.3 -56.1 -44.3 15.6 21.0 0.1 24 24 A c H X S+ 0 0 0 -4,-1.2 4,-2.7 -3,-0.3 5,-0.2 0.848 109.7 52.8 -71.2 -37.3 16.5 17.5 -0.8 25 25 A N H X S+ 0 0 67 -4,-2.1 4,-2.6 11,-0.3 5,-0.2 0.932 114.0 44.7 -65.1 -41.7 13.0 16.2 -1.5 26 26 A D H X S+ 0 0 82 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.947 114.9 47.3 -64.6 -50.3 12.5 19.1 -3.9 27 27 A L H X S+ 0 0 19 -4,-2.5 4,-0.7 -5,-0.2 -2,-0.2 0.915 116.4 44.6 -57.8 -46.3 15.9 18.7 -5.5 28 28 A d H ><>S+ 0 0 0 -4,-2.7 5,-2.3 1,-0.2 3,-0.7 0.942 114.8 45.6 -66.0 -50.2 15.5 15.0 -5.9 29 29 A T H ><5S+ 0 0 54 -4,-2.6 3,-1.7 -5,-0.2 -2,-0.2 0.833 106.7 57.3 -66.7 -33.1 11.9 15.0 -7.2 30 30 A K H 3<5S+ 0 0 139 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.762 106.9 53.1 -69.3 -19.4 12.4 17.8 -9.7 31 31 A N T <<5S- 0 0 61 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.185 132.1 -90.6 -97.6 14.7 15.1 15.5 -11.2 32 32 A G T < 5S+ 0 0 36 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.320 83.4 130.6 99.1 -9.6 12.8 12.6 -11.5 33 33 A A < - 0 0 5 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.241 61.3-125.9 -74.1 167.4 13.2 10.8 -8.2 34 34 A K S S- 0 0 131 17,-2.6 2,-0.3 1,-0.3 18,-0.1 0.827 79.7 -31.1 -81.9 -35.0 10.3 9.6 -6.0 35 35 A S E -B 51 0A 43 16,-0.8 16,-2.7 -7,-0.1 2,-0.3 -0.957 58.8-159.9-168.5 177.0 11.5 11.4 -2.9 36 36 A G E -B 50 0A 7 -2,-0.3 2,-0.3 14,-0.2 -11,-0.3 -0.987 2.9-167.2-166.9 161.6 14.6 12.6 -1.0 37 37 A Y E -B 49 0A 96 12,-2.2 12,-3.0 -2,-0.3 2,-0.4 -0.962 32.0 -94.6-151.2 166.0 16.1 13.6 2.3 38 38 A b E -B 48 0A 4 -2,-0.3 2,-0.6 10,-0.2 10,-0.2 -0.724 28.5-153.9 -89.2 128.7 19.1 15.2 3.9 39 39 A Q E +B 47 0A 25 8,-2.3 8,-2.1 -2,-0.4 -21,-0.2 -0.909 16.1 178.2-102.3 121.1 21.8 13.0 5.2 40 40 A W S S+ 0 0 141 -2,-0.6 2,-0.3 1,-0.3 6,-0.3 0.538 82.3 29.5 -94.3 -10.6 23.9 14.6 8.0 41 41 A V S S+ 0 0 123 4,-0.2 2,-0.3 6,-0.1 -1,-0.3 -0.984 83.3 114.9-145.1 140.2 25.8 11.3 8.2 42 42 A G S > S- 0 0 42 -2,-0.3 3,-1.3 -3,-0.1 4,-0.1 -0.981 75.4 -58.2 176.1-177.0 26.5 8.9 5.4 43 43 A K T 3 S+ 0 0 161 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.820 136.3 23.2 -54.2 -35.8 29.0 7.2 3.2 44 44 A Y T 3 S- 0 0 63 1,-0.4 -1,-0.3 3,-0.0 2,-0.1 0.097 113.8-115.2-119.6 20.6 30.2 10.5 1.8 45 45 A G S < S+ 0 0 30 -3,-1.3 -1,-0.4 2,-0.1 -4,-0.2 -0.467 75.8 12.3 82.8-154.6 29.1 12.8 4.7 46 46 A N S S+ 0 0 39 -6,-0.3 2,-0.2 -2,-0.1 -6,-0.2 -0.313 84.6 110.6 -61.5 134.9 26.5 15.5 4.4 47 47 A G E - B 0 39A 0 -8,-2.1 -8,-2.3 -30,-0.1 2,-0.3 -0.861 66.0 -74.8 167.7 159.0 24.4 15.4 1.3 48 48 A c E - B 0 38A 0 -32,-2.0 -40,-1.2 -2,-0.2 2,-0.5 -0.529 37.3-156.3 -74.2 133.6 21.0 14.8 -0.3 49 49 A W E -AB 7 37A 57 -12,-3.0 -12,-2.2 -2,-0.3 2,-0.4 -0.938 9.6-158.1-111.6 129.5 19.9 11.2 -0.7 50 50 A d E -AB 6 36A 0 -44,-3.0 -44,-1.6 -2,-0.5 2,-0.5 -0.876 10.7-137.3-112.3 144.4 17.4 10.4 -3.5 51 51 A I E S- B 0 35A 42 -16,-2.7 -17,-2.6 -2,-0.4 -16,-0.8 -0.864 84.4 -9.2-100.5 124.4 15.1 7.5 -3.8 52 52 A E E S- 0 0 88 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.934 79.6-174.8 54.7 56.7 14.8 6.0 -7.3 53 53 A L E -A 4 0A 0 -49,-2.9 -49,-1.4 -3,-0.4 -1,-0.2 -0.696 29.6-111.8 -82.8 126.1 16.7 8.7 -9.1 54 54 A P E > -A 3 0A 29 0, 0.0 3,-1.7 0, 0.0 -51,-0.2 -0.241 23.6-118.3 -57.6 145.6 16.6 8.1 -12.9 55 55 A D T 3 S+ 0 0 95 -53,-2.6 -52,-0.1 1,-0.3 4,-0.1 0.290 105.6 74.1 -73.9 11.6 20.0 7.1 -14.5 56 56 A N T 3 S+ 0 0 135 -54,-0.2 -1,-0.3 2,-0.1 -53,-0.1 0.471 89.8 73.6 -96.4 -3.1 20.2 10.1 -16.8 57 57 A V S < S- 0 0 15 -3,-1.7 -47,-0.1 -26,-0.1 -4,-0.0 -0.908 92.1-110.1-110.6 135.4 21.0 12.1 -13.6 58 58 A P - 0 0 57 0, 0.0 -49,-2.1 0, 0.0 2,-0.3 -0.217 28.3-165.8 -64.7 150.2 24.5 11.8 -11.9 59 59 A I B -C 8 0B 40 -51,-0.3 2,-0.5 -4,-0.1 -51,-0.2 -0.891 36.8 -88.8-129.5 160.6 25.1 10.2 -8.5 60 60 A R - 0 0 41 -53,-2.2 -53,-0.3 -2,-0.3 -46,-0.1 -0.600 51.8-177.1 -73.8 122.0 28.1 10.3 -6.3 61 61 A V - 0 0 66 -2,-0.5 -1,-0.0 1,-0.1 0, 0.0 -0.754 38.7 -68.8-116.2 165.0 30.5 7.6 -7.3 62 62 A P S S+ 0 0 106 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.216 98.2 53.2 -53.1 140.3 33.9 6.5 -5.8 63 63 A G S S- 0 0 58 -3,-0.1 2,-0.2 2,-0.0 -50,-0.0 -0.900 91.8 -44.5 130.2-159.8 36.6 9.0 -6.3 64 64 A K - 0 0 153 -2,-0.3 2,-0.7 -50,-0.0 -3,-0.1 -0.684 45.2-108.6-111.4 162.9 36.9 12.7 -5.6 65 65 A a 0 0 68 -2,-0.2 -52,-0.2 1,-0.1 -51,-0.1 -0.806 360.0 360.0 -84.6 115.6 34.7 15.8 -6.0 66 66 A H 0 0 142 -54,-2.9 -54,-0.2 -2,-0.7 -1,-0.1 0.336 360.0 360.0-122.5 360.0 36.4 17.6 -8.9