==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 26-FEB-03 1OMY . COMPND 2 MOLECULE: ALPHA-NEUROTOXIN TX12; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR Y.HUANG,Q.HUANG,H.CHEN,Y.TANG,H.MIYAKE,M.KUSUNOKI . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 53.1 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 . 16 25.0 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 . 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 . 2 3.1 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 . 8 12.5 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 1 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 . 2 1 2 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 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 2 A V 0 0 128 0, 0.0 2,-0.3 0, 0.0 30,-0.0 0.000 360.0 360.0 360.0 157.1 32.2 -3.7 8.5 2 3 A R E -A 51 0A 90 49,-1.0 49,-2.9 2,-0.1 2,-0.4 -0.973 360.0-104.9-168.5 170.7 31.9 -0.8 6.0 3 4 A D E + 0 0 73 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.923 54.6 134.1-109.9 136.2 30.3 2.5 5.2 4 5 A A E -A 48 0A 16 44,-2.0 44,-2.8 -2,-0.4 2,-0.7 -0.996 59.9 -79.2-170.9 168.9 27.5 2.6 2.6 5 6 A Y E -A 47 0A 30 -2,-0.3 53,-2.5 42,-0.2 42,-0.2 -0.722 52.3-132.8 -80.1 116.5 24.1 3.6 1.4 6 7 A I B -C 57 0B 2 40,-0.9 8,-0.6 -2,-0.7 2,-0.3 -0.387 25.0-147.3 -70.3 149.4 21.7 1.2 3.1 7 8 A A E -D 13 0C 6 49,-2.5 2,-0.3 6,-0.2 6,-0.2 -0.862 16.3-160.7-125.9 159.0 19.0 -0.4 0.9 8 9 A Q E > -D 12 0C 88 4,-2.9 4,-2.3 -2,-0.3 3,-0.5 -0.773 56.9 -28.2-122.1 166.8 15.4 -1.7 0.9 9 10 A N T 4 S+ 0 0 124 1,-0.3 54,-0.0 -2,-0.3 -1,-0.0 -0.421 125.0 14.2 -64.8 132.2 13.8 -4.1 -1.6 10 11 A Y T 4 S- 0 0 142 -2,-0.1 54,-2.1 52,-0.1 -1,-0.3 0.120 124.3 -63.5-122.3 106.5 14.7 -4.2 -4.3 11 12 A N T 4 S+ 0 0 32 -3,-0.5 2,-0.3 1,-0.3 -2,-0.2 0.930 90.9 137.7 63.9 48.9 18.1 -2.4 -4.5 12 13 A a E < -D 8 0C 9 -4,-2.3 -4,-2.9 51,-0.1 -1,-0.3 -0.937 47.8-130.8-123.6 145.7 16.6 0.9 -3.5 13 14 A V E -D 7 0C 11 -2,-0.3 2,-0.7 -6,-0.2 -6,-0.2 -0.305 25.3-108.1 -86.8 175.3 18.0 3.6 -1.2 14 15 A Y - 0 0 58 -8,-0.6 32,-2.2 32,-0.2 2,-0.1 -0.935 38.0-140.6-104.4 110.0 16.1 5.3 1.7 15 16 A H B +E 45 0D 136 -2,-0.7 2,-0.3 30,-0.2 30,-0.3 -0.436 30.1 167.7 -75.0 149.6 15.5 8.8 0.6 16 17 A b - 0 0 20 28,-1.3 3,-0.1 21,-0.1 -1,-0.0 -0.928 42.4-164.1-152.4 173.7 15.8 11.6 3.1 17 18 A A S S+ 0 0 65 -2,-0.3 2,-0.4 1,-0.2 19,-0.1 0.457 80.5 56.0-133.5 -27.8 16.1 15.3 3.9 18 19 A R > - 0 0 172 1,-0.1 4,-1.3 17,-0.1 3,-0.3 -0.896 64.9-142.7-119.9 144.3 17.4 15.1 7.5 19 20 A D H > S+ 0 0 92 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.841 99.9 64.6 -65.9 -35.1 20.4 13.5 9.1 20 21 A A H > S+ 0 0 51 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.884 100.4 49.6 -57.7 -43.1 18.4 12.6 12.2 21 22 A Y H > S+ 0 0 103 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.941 114.4 45.3 -61.7 -46.9 16.1 10.3 10.3 22 23 A c H X S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.872 109.3 54.5 -65.7 -38.1 19.1 8.5 8.8 23 24 A N H X S+ 0 0 68 -4,-2.7 4,-2.4 11,-0.3 5,-0.2 0.923 111.2 45.7 -63.1 -42.5 21.0 8.3 12.1 24 25 A E H X S+ 0 0 110 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.919 114.8 48.2 -64.6 -43.9 18.0 6.5 13.7 25 26 A L H < S+ 0 0 22 -4,-2.2 4,-0.4 -5,-0.2 -2,-0.2 0.903 114.2 45.4 -62.5 -45.4 17.6 4.2 10.7 26 27 A d H ><>S+ 0 0 0 -4,-3.0 5,-2.5 1,-0.2 3,-0.8 0.916 113.7 47.1 -68.1 -45.0 21.3 3.3 10.5 27 28 A T H ><5S+ 0 0 60 -4,-2.4 3,-1.9 1,-0.3 -1,-0.2 0.842 105.8 58.7 -67.8 -32.5 21.8 2.7 14.3 28 29 A K T 3<5S+ 0 0 158 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.695 106.3 52.2 -68.5 -15.2 18.6 0.6 14.5 29 30 A N T < 5S- 0 0 63 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.164 130.7 -95.4-103.9 15.2 20.4 -1.6 11.9 30 31 A G T < 5S+ 0 0 49 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.484 79.2 136.7 88.1 3.5 23.5 -1.9 14.0 31 32 A A < - 0 0 11 -5,-2.5 -1,-0.2 -6,-0.1 19,-0.2 -0.332 60.6-124.7 -81.0 165.8 25.6 0.9 12.4 32 33 A K S S- 0 0 157 17,-2.6 2,-0.3 1,-0.2 18,-0.2 0.913 82.7 -28.2 -74.5 -44.6 27.7 3.4 14.4 33 34 A S E -B 49 0A 39 16,-1.1 16,-2.3 -7,-0.1 2,-0.3 -0.935 56.9-149.2-159.0 178.6 26.0 6.5 12.9 34 35 A G E -B 48 0A 10 -2,-0.3 -11,-0.3 14,-0.2 2,-0.3 -0.990 9.9-178.8-157.5 155.9 24.1 7.7 9.8 35 36 A S E -B 47 0A 40 12,-2.0 12,-2.7 -2,-0.3 -16,-0.1 -0.931 31.2-118.1-149.8 172.0 23.5 10.9 7.9 36 37 A b - 0 0 2 -2,-0.3 10,-0.2 10,-0.2 2,-0.1 -0.703 31.3-166.9-117.2 78.2 21.6 12.3 4.8 37 38 A P - 0 0 36 0, 0.0 8,-1.0 0, 0.0 7,-0.7 -0.443 12.0-151.5 -67.2 135.8 24.3 13.6 2.4 38 39 A Y S S+ 0 0 132 5,-0.2 6,-1.1 6,-0.2 2,-0.3 0.945 79.5 34.8 -72.3 -50.2 22.7 15.7 -0.4 39 40 A L S S+ 0 0 138 4,-0.2 2,-0.3 5,-0.1 -1,-0.1 -0.794 79.9 96.4-107.7 150.3 25.3 15.0 -3.1 40 41 A G S S- 0 0 44 -2,-0.3 3,-0.2 1,-0.1 0, 0.0 -0.942 91.1 -49.3 160.4-173.3 27.1 11.7 -3.6 41 42 A E S S+ 0 0 172 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.840 139.3 28.1 -55.9 -31.7 26.9 8.5 -5.7 42 43 A H S S- 0 0 46 3,-0.1 3,-0.5 -3,-0.1 -1,-0.3 -0.973 94.3-137.8-131.6 113.4 23.3 8.4 -4.6 43 44 A K S S+ 0 0 126 -2,-0.4 -4,-0.2 1,-0.2 -5,-0.2 -0.430 76.0 4.3 -76.2 146.6 21.8 11.9 -3.8 44 45 A F S S+ 0 0 89 -6,-1.1 -28,-1.3 -7,-0.7 2,-0.3 0.936 98.6 130.0 46.7 59.7 19.5 12.6 -0.8 45 46 A A B -E 15 0D 0 -8,-1.0 2,-0.2 -3,-0.5 -30,-0.2 -0.987 65.6 -94.2-141.9 149.4 19.9 9.0 0.6 46 47 A c - 0 0 0 -32,-2.2 -40,-0.9 -2,-0.3 2,-0.5 -0.462 36.3-164.1 -68.5 129.3 20.8 7.6 4.0 47 48 A Y E -AB 5 35A 66 -12,-2.7 -12,-2.0 -2,-0.2 2,-0.3 -0.968 5.1-158.6-117.3 123.1 24.5 6.8 4.4 48 49 A d E -AB 4 34A 0 -44,-2.8 -44,-2.0 -2,-0.5 2,-0.4 -0.796 4.8-147.8-105.7 146.2 25.5 4.6 7.3 49 50 A K E S+ B 0 33A 100 -16,-2.3 -17,-2.6 -2,-0.3 -16,-1.1 -0.926 79.9 6.6-113.2 132.8 29.0 4.3 8.9 50 51 A D E S+ 0 0 72 -2,-0.4 -1,-0.2 -19,-0.2 -47,-0.2 0.938 84.7 179.7 64.5 49.2 30.3 1.0 10.4 51 52 A L E -A 2 0A 0 -49,-2.9 -49,-1.0 -3,-0.3 -1,-0.2 -0.609 34.1-101.5 -84.9 139.4 27.3 -1.0 9.1 52 53 A P > - 0 0 31 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.335 29.6-120.4 -60.3 138.2 27.2 -4.8 9.7 53 54 A D T 3 S+ 0 0 115 1,-0.3 -2,-0.1 -3,-0.0 -3,-0.0 0.716 109.2 58.8 -52.3 -25.7 28.2 -6.9 6.7 54 55 A N T 3 S+ 0 0 129 2,-0.1 -1,-0.3 0, 0.0 3,-0.0 0.527 79.4 102.3 -86.2 -6.1 24.8 -8.6 6.6 55 56 A V S < S- 0 0 10 -3,-2.2 2,-0.1 -26,-0.1 -4,-0.0 -0.621 82.2-108.8 -78.7 132.6 22.7 -5.5 6.1 56 57 A P - 0 0 84 0, 0.0 -49,-2.5 0, 0.0 2,-0.3 -0.381 40.3-169.7 -64.9 136.0 21.6 -5.0 2.5 57 58 A I B -C 6 0B 46 -51,-0.3 2,-0.4 -2,-0.1 -51,-0.2 -0.833 30.0 -91.1-124.5 161.8 23.3 -2.1 0.7 58 59 A R + 0 0 47 -53,-2.5 -53,-0.2 -2,-0.3 3,-0.1 -0.582 47.9 177.1 -75.0 123.9 22.7 -0.3 -2.6 59 60 A V - 0 0 75 -2,-0.4 -1,-0.0 1,-0.1 0, 0.0 -0.717 43.4 -60.4-119.8 172.6 24.7 -1.9 -5.5 60 61 A P S S+ 0 0 124 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.223 93.5 65.7 -53.6 138.6 24.9 -1.0 -9.3 61 62 A G S S- 0 0 50 -3,-0.1 2,-0.3 2,-0.0 -2,-0.0 -0.589 85.6 -55.9 132.5 166.1 21.5 -1.4 -10.9 62 63 A K - 0 0 177 -2,-0.2 2,-0.3 1,-0.1 -52,-0.1 -0.578 49.4-116.8 -82.9 137.1 18.0 0.0 -11.1 63 64 A a 0 0 63 -2,-0.3 -52,-0.2 -54,-0.0 -51,-0.1 -0.555 360.0 360.0 -70.0 131.1 15.8 0.3 -8.0 64 65 A H 0 0 147 -54,-2.1 -52,-0.0 -2,-0.3 -1,-0.0 -0.783 360.0 360.0-147.9 360.0 12.7 -2.0 -8.5