==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 28-NOV-08 2KBK . COMPND 2 MOLECULE: NEUROTOXIN BMK-M10; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR J.ZHU,H.WU . 64 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 56.2 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 . 14 21.9 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 1.6 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-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 . 8 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 10.9 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 1 0 0 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 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 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 V 0 0 111 0, 0.0 2,-0.3 0, 0.0 49,-0.1 0.000 360.0 360.0 360.0 156.8 2.1 -0.0 -1.2 2 2 A R E -A 51 0A 121 49,-1.7 49,-2.4 47,-0.0 46,-0.0 -0.994 360.0-100.4-153.8 148.5 4.3 2.7 -2.8 3 3 A D E + 0 0 83 -2,-0.3 2,-0.3 47,-0.3 46,-0.2 -0.290 55.3 132.2 -67.4 153.3 5.7 3.7 -6.1 4 4 A A E -A 48 0A 18 44,-2.3 44,-2.6 52,-0.1 2,-1.1 -0.972 62.5 -63.3-178.8-175.6 9.3 2.9 -7.0 5 5 A Y - 0 0 57 -2,-0.3 53,-2.3 42,-0.2 42,-0.2 -0.736 52.3-150.4 -95.5 90.4 11.7 1.4 -9.5 6 6 A I + 0 0 7 -2,-1.1 8,-0.4 40,-0.2 2,-0.3 -0.235 26.7 161.0 -58.6 145.4 10.7 -2.3 -9.8 7 7 A A - 0 0 23 49,-0.5 6,-0.2 6,-0.1 4,-0.1 -0.907 34.4-107.4-154.2 179.8 13.4 -4.7 -10.7 8 8 A K B > -C 12 0B 106 4,-2.8 4,-1.5 -2,-0.3 49,-0.0 -0.958 49.0 -69.2-123.7 139.4 14.5 -8.4 -10.7 9 9 A P T 4 S+ 0 0 78 0, 0.0 54,-0.1 0, 0.0 49,-0.0 -0.251 105.6 49.8 -69.8 159.0 17.0 -10.2 -8.5 10 10 A E T 4 S- 0 0 120 52,-0.1 54,-2.7 -3,-0.0 -2,-0.1 0.119 129.5 -68.3 -84.9 113.6 19.7 -10.4 -7.8 11 11 A N T 4 S+ 0 0 27 52,-0.2 2,-0.4 1,-0.2 50,-0.1 0.932 88.7 149.2 41.4 69.5 19.6 -6.6 -7.7 12 12 A a B < -C 8 0B 44 -4,-1.5 -4,-2.8 51,-0.1 -1,-0.2 -0.998 40.8-132.6-135.8 134.6 19.0 -6.2 -11.5 13 13 A V - 0 0 71 -2,-0.4 2,-0.6 -6,-0.2 -6,-0.1 -0.273 17.2-126.4 -78.0 167.7 17.2 -3.5 -13.4 14 14 A Y - 0 0 97 -8,-0.4 32,-2.1 32,-0.1 -1,-0.0 -0.872 20.5-144.6-122.1 98.2 14.6 -4.1 -16.1 15 15 A E - 0 0 128 -2,-0.6 30,-0.2 30,-0.2 2,-0.2 -0.246 22.7-173.3 -59.1 145.0 15.3 -2.3 -19.4 16 16 A d + 0 0 1 28,-0.1 28,-0.1 21,-0.1 -1,-0.1 -0.579 49.8 79.7-127.2-169.9 12.3 -1.0 -21.3 17 17 A G S S+ 0 0 35 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.0 0.207 100.0 56.9 90.7 -16.4 11.4 0.6 -24.6 18 18 A I S S+ 0 0 134 -3,-0.1 -2,-0.1 0, 0.0 -1,-0.1 0.669 113.6 31.5-114.3 -32.8 11.7 -2.8 -26.4 19 19 A T S S- 0 0 98 -4,-0.1 -3,-0.1 0, 0.0 -4,-0.0 0.832 76.5-165.7 -93.9 -41.1 9.2 -4.9 -24.5 20 20 A Q + 0 0 136 1,-0.1 -4,-0.1 3,-0.0 16,-0.0 0.935 54.2 111.5 51.8 52.5 6.7 -2.2 -23.5 21 21 A D > + 0 0 87 2,-0.1 4,-2.6 14,-0.1 5,-0.2 0.035 26.3 117.5-141.0 25.6 5.0 -4.5 -21.0 22 22 A b H > S+ 0 0 2 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.902 76.8 54.8 -62.2 -42.5 5.9 -2.8 -17.7 23 23 A N H > S+ 0 0 78 11,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.885 111.7 44.9 -58.8 -40.3 2.3 -2.1 -16.9 24 24 A K H > S+ 0 0 128 2,-0.2 4,-3.0 3,-0.2 5,-0.3 0.960 115.9 44.1 -68.8 -53.3 1.5 -5.8 -17.3 25 25 A L H X S+ 0 0 71 -4,-2.6 4,-2.3 2,-0.2 6,-0.2 0.915 116.9 47.7 -58.2 -45.2 4.5 -7.2 -15.4 26 26 A e H X>S+ 0 0 1 -4,-3.2 5,-2.6 -5,-0.2 4,-1.0 0.960 114.0 45.4 -61.1 -53.9 3.9 -4.6 -12.6 27 27 A T H ><5S+ 0 0 58 -4,-2.3 3,-1.3 -5,-0.3 -2,-0.2 0.941 113.6 49.3 -55.5 -51.8 0.2 -5.3 -12.3 28 28 A E H 3<5S+ 0 0 151 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.899 104.9 58.7 -55.4 -43.3 0.7 -9.0 -12.4 29 29 A N H 3<5S- 0 0 80 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.756 131.3 -95.4 -58.8 -24.0 3.3 -8.7 -9.7 30 30 A G T <<5S+ 0 0 47 -3,-1.3 -3,-0.2 -4,-1.0 -2,-0.2 0.417 80.3 138.0 120.9 3.9 0.7 -7.1 -7.5 31 31 A A < - 0 0 8 -5,-2.6 -1,-0.3 -6,-0.2 20,-0.2 -0.437 59.0-127.4 -79.9 155.0 1.4 -3.4 -8.2 32 32 A E S S- 0 0 113 18,-1.9 2,-0.3 17,-1.0 18,-0.2 0.883 83.4 -23.2 -68.0 -39.4 -1.4 -0.9 -8.8 33 33 A S E -B 49 0A 30 16,-2.3 16,-3.0 17,-0.2 2,-0.3 -0.911 61.2-178.8-157.8-178.0 0.2 0.3 -12.1 34 34 A G E +B 48 0A 0 14,-0.3 2,-0.3 -2,-0.3 -11,-0.2 -0.917 3.3 170.6 175.9 158.5 3.4 0.5 -14.0 35 35 A Y E -B 47 0A 103 12,-2.1 12,-1.9 -2,-0.3 2,-0.8 -0.930 46.1 -68.3-163.3-176.3 5.1 1.7 -17.2 36 36 A c E -B 46 0A 26 -2,-0.3 2,-1.4 10,-0.3 10,-0.2 -0.799 38.5-153.6 -93.9 108.2 8.4 2.2 -19.0 37 37 A Q E -B 45 0A 63 8,-2.2 8,-2.3 -2,-0.8 2,-1.5 -0.647 11.3-171.3 -83.5 90.5 10.4 5.0 -17.4 38 38 A W E S+ 0 0 180 -2,-1.4 6,-0.2 6,-0.2 -1,-0.1 -0.628 71.4 31.4 -85.2 85.0 12.5 6.3 -20.3 39 39 A G E S+ 0 0 60 -2,-1.5 -1,-0.2 4,-0.5 5,-0.2 0.568 78.6 146.5 132.0 61.8 14.9 8.6 -18.4 40 40 A G E > -B 43 0A 21 3,-1.5 3,-2.2 -3,-0.3 4,-0.1 -0.531 65.1 -86.5-113.2-178.5 15.7 7.7 -14.9 41 41 A K T 3 S+ 0 0 189 1,-0.3 3,-0.1 -2,-0.2 -1,-0.0 0.859 134.1 33.4 -54.9 -37.3 18.7 7.9 -12.5 42 42 A Y T 3 S- 0 0 171 1,-0.4 -1,-0.3 3,-0.0 2,-0.2 0.005 124.7-104.1-107.9 26.3 20.0 4.7 -13.9 43 43 A G E < S+ B 0 40A 31 -3,-2.2 -3,-1.5 2,-0.1 -4,-0.5 -0.585 79.2 0.3 90.1-152.4 18.7 5.3 -17.4 44 44 A N E S+ 0 0 73 -2,-0.2 2,-0.3 -6,-0.2 -6,-0.2 -0.620 75.8 153.3 -78.6 126.1 15.6 3.6 -19.0 45 45 A A E - B 0 37A 8 -8,-2.3 -8,-2.2 -2,-0.4 2,-0.6 -0.995 51.2 -94.8-152.7 150.8 13.9 1.2 -16.6 46 46 A d E - B 0 36A 8 -32,-2.1 -10,-0.3 -2,-0.3 -40,-0.2 -0.549 44.2-151.8 -70.4 111.6 10.4 -0.2 -16.0 47 47 A W E - B 0 35A 54 -12,-1.9 -12,-2.1 -2,-0.6 2,-0.4 -0.553 4.2-149.3 -85.6 150.1 8.8 1.9 -13.3 48 48 A e E -AB 4 34A 0 -44,-2.6 -44,-2.3 -14,-0.2 2,-0.6 -0.952 1.9-147.0-123.1 141.1 6.1 0.6 -10.9 49 49 A I E S- B 0 33A 35 -16,-3.0 -16,-2.3 -2,-0.4 -17,-1.0 -0.924 75.7 -5.5-110.9 120.3 3.2 2.4 -9.3 50 50 A K E S- 0 0 94 -2,-0.6 -18,-1.9 -18,-0.2 -1,-0.3 0.984 77.1-171.7 63.6 84.4 2.1 1.3 -5.8 51 51 A L E -A 2 0A 2 -49,-2.4 -49,-1.7 -20,-0.2 -1,-0.2 -0.902 19.9-120.1-112.5 136.7 4.2 -1.7 -4.9 52 52 A P > - 0 0 33 0, 0.0 3,-1.3 0, 0.0 -21,-0.0 -0.290 24.9-113.6 -69.8 155.1 3.7 -4.0 -1.8 53 53 A D T 3 S+ 0 0 120 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.913 116.9 61.7 -54.2 -46.6 6.4 -4.5 0.8 54 54 A S T 3 S+ 0 0 118 1,-0.2 -1,-0.3 2,-0.0 -3,-0.0 0.785 102.3 58.3 -51.7 -28.0 6.7 -8.1 -0.2 55 55 A V S < S- 0 0 31 -3,-1.3 -1,-0.2 -25,-0.1 -26,-0.0 -0.761 80.5-175.4-109.3 86.3 7.7 -6.8 -3.6 56 56 A P - 0 0 88 0, 0.0 -49,-0.5 0, 0.0 2,-0.2 -0.021 15.6-124.0 -69.7 178.8 10.8 -4.6 -3.1 57 57 A I - 0 0 62 -51,-0.2 -51,-0.2 1,-0.1 2,-0.2 -0.586 42.3 -58.1-118.6-178.3 12.6 -2.5 -5.8 58 58 A R - 0 0 53 -53,-2.3 -53,-0.2 -2,-0.2 -1,-0.1 -0.427 55.6-151.8 -64.8 128.5 16.1 -2.2 -7.2 59 59 A V - 0 0 77 -2,-0.2 2,-0.8 3,-0.1 -1,-0.1 -0.680 27.2 -91.6-103.0 157.4 18.6 -1.3 -4.5 60 60 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.534 89.0 63.0 -69.7 103.8 21.9 0.6 -4.8 61 61 A G S S- 0 0 50 -2,-0.8 2,-0.2 -50,-0.1 -3,-0.0 -0.962 85.8 -39.8 174.5-158.6 24.6 -2.0 -5.4 62 62 A K - 0 0 183 -2,-0.3 2,-0.3 -50,-0.0 -52,-0.1 -0.508 51.3-117.0 -93.2 163.8 25.8 -4.8 -7.7 63 63 A a 0 0 46 -2,-0.2 -52,-0.2 -54,-0.1 -51,-0.1 -0.787 360.0 360.0-103.2 145.0 23.8 -7.3 -9.6 64 64 A Q 0 0 185 -54,-2.7 0, 0.0 -2,-0.3 0, 0.0 -0.821 360.0 360.0-141.8 360.0 24.0 -11.1 -9.1