==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 08-OCT-06 2E0H . COMPND 2 MOLECULE: ALPHA-NEUROTOXIN TX12; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR X.T.TONG,X.CHEN,H.M.WU . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4303.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 62.5 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 . 11 17.2 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 1.6 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 . 9 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.8 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 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 . 1 0 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 . 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 0 129 0, 0.0 2,-0.3 0, 0.0 50,-0.1 0.000 360.0 360.0 360.0 125.9 -12.6 -0.2 5.3 2 2 A R E -A 51 0A 60 49,-1.6 49,-2.6 2,-0.0 2,-0.3 -0.935 360.0 -86.4-154.0 178.5 -11.5 0.1 1.6 3 3 A D E + 0 0 81 -2,-0.3 2,-0.3 46,-0.2 46,-0.2 -0.655 53.2 166.5 -85.5 154.1 -8.8 -0.9 -0.8 4 4 A A E -A 48 0A 4 44,-2.4 44,-2.9 -2,-0.3 2,-1.0 -0.920 50.1-118.5-164.4 141.6 -5.8 1.3 -0.9 5 5 A Y E -A 47 0A 43 -2,-0.3 53,-2.1 42,-0.2 42,-0.2 -0.795 55.0-134.2 -70.5 105.3 -2.3 1.6 -2.2 6 6 A I B -C 57 0B 1 40,-1.9 8,-0.4 -2,-1.0 40,-0.3 -0.471 24.5-163.4 -74.4 142.7 -1.0 2.0 1.4 7 7 A A - 0 0 10 49,-0.6 6,-0.2 6,-0.1 51,-0.0 -0.755 16.8-152.2-119.3 165.2 1.5 4.8 2.1 8 8 A Q S S- 0 0 89 4,-2.1 -1,-0.1 -2,-0.2 2,-0.1 0.863 75.5 -16.1 -97.5 -70.4 3.9 5.6 5.0 9 9 A N S S- 0 0 122 3,-0.2 54,-0.0 55,-0.2 4,-0.0 -0.507 132.2 -0.6 175.2 93.6 4.6 9.3 5.4 10 10 A Y S S- 0 0 129 -2,-0.1 54,-2.5 52,-0.1 3,-0.1 0.456 116.7 -56.4-132.2 126.7 3.8 10.8 2.9 11 11 A N S S+ 0 0 17 1,-0.2 2,-0.4 52,-0.2 50,-0.1 0.694 94.0 128.5 65.4 21.1 2.3 9.2 -0.2 12 12 A a - 0 0 20 52,-0.2 -4,-2.1 51,-0.1 -3,-0.2 -0.921 56.2-128.8-112.7 132.2 5.4 6.9 -0.4 13 13 A V - 0 0 42 -2,-0.4 -6,-0.1 -6,-0.2 2,-0.1 -0.402 25.9-106.2 -81.4 154.4 5.0 3.1 -0.7 14 14 A Y - 0 0 54 -8,-0.4 2,-2.4 1,-0.1 -1,-0.1 -0.290 44.0 -85.4 -79.7 166.6 6.8 0.6 1.6 15 15 A H - 0 0 145 1,-0.1 2,-2.2 6,-0.1 3,-0.2 -0.393 47.3-172.6 -79.5 71.8 9.8 -1.5 0.5 16 16 A b + 0 0 17 -2,-2.4 3,-0.1 1,-0.2 -1,-0.1 -0.417 21.0 157.5 -68.7 80.1 7.8 -4.5 -1.0 17 17 A A S S+ 0 0 57 -2,-2.2 2,-0.3 1,-0.3 -1,-0.2 0.888 76.4 18.1 -64.3 -42.8 10.7 -6.8 -1.7 18 18 A R S >> S- 0 0 185 -3,-0.2 3,-1.7 1,-0.1 4,-0.8 -0.991 81.5-120.1-131.0 140.0 8.2 -9.7 -1.6 19 19 A D H >> S+ 0 0 71 -2,-0.3 4,-1.9 1,-0.3 3,-1.4 0.887 115.0 63.3 -39.9 -49.4 4.4 -9.6 -2.0 20 20 A A H 3> S+ 0 0 64 1,-0.3 4,-3.1 2,-0.2 -1,-0.3 0.822 91.9 63.4 -46.1 -43.6 4.3 -11.2 1.5 21 21 A Y H <> S+ 0 0 83 -3,-1.7 4,-2.6 1,-0.2 -1,-0.3 0.887 107.7 42.6 -49.5 -45.5 6.0 -8.0 3.0 22 22 A c H S+ 0 0 0 -4,-2.9 5,-2.0 1,-0.2 3,-0.3 0.902 112.2 45.0 -47.9 -52.9 -1.3 -4.5 5.6 27 27 A T H ><5S+ 0 0 58 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 0.867 106.5 60.7 -66.6 -32.6 -2.5 -7.1 8.2 28 28 A K H 3<5S+ 0 0 157 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.879 100.2 56.2 -57.7 -38.1 -0.3 -5.4 10.8 29 29 A N T 3<5S- 0 0 61 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.472 127.9-105.2 -71.0 -3.9 -2.5 -2.3 10.2 30 30 A G T < 5S+ 0 0 63 -3,-2.0 -3,-0.2 1,-0.2 -2,-0.2 0.636 78.4 134.7 84.6 17.7 -5.5 -4.5 11.0 31 31 A A < - 0 0 14 -5,-2.0 19,-0.2 -6,-0.2 -1,-0.2 -0.223 66.2-106.9 -84.9-176.3 -6.6 -4.9 7.4 32 32 A K S S- 0 0 120 17,-2.1 2,-0.3 1,-0.3 18,-0.2 0.953 75.8 -53.4 -73.5 -57.9 -7.7 -8.0 5.6 33 33 A S E -B 49 0A 46 16,-0.9 16,-2.1 -7,-0.1 -1,-0.3 -0.945 49.5-152.7-179.9 163.3 -4.8 -8.8 3.3 34 34 A G E -B 48 0A 8 -2,-0.3 2,-0.3 14,-0.2 14,-0.3 -0.867 5.3-170.2-147.4 178.7 -2.5 -7.1 0.6 35 35 A S E -B 47 0A 52 12,-2.2 12,-2.6 -2,-0.3 -15,-0.0 -0.939 27.1-109.0-171.1 163.2 -0.4 -7.8 -2.4 36 36 A b - 0 0 13 -2,-0.3 2,-1.6 10,-0.2 3,-0.2 -0.873 10.9-150.2-116.1 102.6 2.1 -6.0 -4.6 37 37 A P + 0 0 23 0, 0.0 7,-2.0 0, 0.0 8,-1.5 -0.559 33.3 158.4 -64.6 92.1 1.4 -5.0 -8.2 38 38 A Y S S+ 0 0 61 -2,-1.6 2,-1.5 6,-0.3 6,-0.5 0.946 83.0 25.7 -69.2 -74.7 5.0 -5.1 -9.5 39 39 A L S S+ 0 0 176 -3,-0.2 2,-0.3 4,-0.2 -1,-0.2 -0.543 124.9 66.2 -88.3 65.2 4.0 -5.6 -13.1 40 40 A G S > S- 0 0 28 -2,-1.5 3,-1.1 -3,-0.4 4,-0.1 -0.905 93.5 -18.8-164.4-172.7 0.6 -3.8 -12.6 41 41 A E T 3 S+ 0 0 128 1,-0.3 2,-1.3 -2,-0.3 4,-0.3 -0.025 128.3 8.0 -46.0 140.2 -1.1 -0.6 -11.7 42 42 A H T 3 S- 0 0 80 1,-0.1 -1,-0.3 2,-0.1 -4,-0.1 -0.094 110.3-114.1 70.9 -35.0 1.1 2.1 -10.0 43 43 A K S < S+ 0 0 158 -2,-1.3 -5,-0.2 -3,-1.1 -4,-0.2 0.929 89.1 8.8 73.0 101.0 4.1 -0.3 -10.8 44 44 A F S S+ 0 0 112 -7,-2.0 -6,-0.3 -6,-0.5 2,-0.2 0.966 94.9 142.6 58.8 61.0 5.7 -1.8 -7.6 45 45 A A - 0 0 1 -8,-1.5 2,-0.6 -4,-0.3 -1,-0.2 -0.684 53.8-117.9-111.4 173.3 3.1 -0.6 -5.1 46 46 A c - 0 0 0 -40,-0.3 -40,-1.9 -2,-0.2 2,-0.4 -0.955 27.0-162.3-113.7 105.5 1.7 -2.2 -2.0 47 47 A Y E -AB 5 35A 55 -12,-2.6 -12,-2.2 -2,-0.6 2,-0.3 -0.770 7.6-169.8 -84.1 131.6 -2.1 -2.8 -2.3 48 48 A d E -AB 4 34A 0 -44,-2.9 -44,-2.4 -2,-0.4 2,-0.3 -0.888 8.8-145.9-121.2 153.1 -3.9 -3.4 1.0 49 49 A K E S+ B 0 33A 50 -16,-2.1 -17,-2.1 -2,-0.3 -16,-0.9 -0.939 77.8 14.5-126.7 139.5 -7.5 -4.5 1.4 50 50 A D E S+ 0 0 58 -2,-0.3 -47,-0.2 1,-0.2 -1,-0.2 0.758 79.9 167.0 59.0 31.3 -10.0 -3.6 4.1 51 51 A L E -A 2 0A 0 -49,-2.6 -49,-1.6 -3,-0.2 -1,-0.2 -0.644 42.8-113.2 -71.0 123.3 -7.7 -0.7 5.1 52 52 A P > - 0 0 47 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.360 21.8-118.0 -64.3 141.2 -9.7 1.5 7.4 53 53 A D T 3 S+ 0 0 108 1,-0.3 -2,-0.1 -2,-0.0 4,-0.0 0.780 107.4 77.9 -57.5 -29.5 -10.4 5.0 5.8 54 54 A N T 3 S+ 0 0 150 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.836 84.5 71.9 -40.3 -43.7 -8.4 6.7 8.6 55 55 A V S < S- 0 0 34 -3,-2.3 -4,-0.0 1,-0.1 0, 0.0 -0.715 91.5-128.4 -81.8 125.4 -5.3 5.5 6.8 56 56 A P - 0 0 61 0, 0.0 -49,-0.6 0, 0.0 2,-0.3 -0.102 16.7-119.1 -70.1 171.2 -4.8 7.6 3.6 57 57 A I B -C 6 0B 65 -51,-0.1 2,-1.2 -53,-0.1 -51,-0.2 -0.754 29.6 -98.4-107.3 156.1 -4.2 6.2 0.1 58 58 A R - 0 0 44 -53,-2.1 -53,-0.2 -2,-0.3 -52,-0.1 -0.639 46.9-152.6 -71.0 98.7 -1.3 6.7 -2.3 59 59 A V - 0 0 69 -2,-1.2 2,-2.6 1,-0.1 0, 0.0 -0.433 28.6-100.3 -73.0 152.5 -2.8 9.5 -4.5 60 60 A P S S+ 0 0 139 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.365 98.5 59.7 -74.2 67.6 -1.5 9.7 -8.1 61 61 A G S S- 0 0 41 -2,-2.6 -3,-0.0 1,-0.4 0, 0.0 -0.515 90.2 -5.7-153.4-135.6 0.9 12.6 -7.4 62 62 A K - 0 0 160 -2,-0.2 -1,-0.4 -50,-0.0 2,-0.3 0.120 42.8-149.1 -65.2 176.9 3.9 13.5 -5.2 63 63 A a 0 0 68 -51,-0.1 -52,-0.2 -5,-0.1 -51,-0.1 -0.921 360.0 360.0-146.3 131.1 5.6 11.6 -2.4 64 64 A H 0 0 154 -54,-2.5 -52,-0.2 -2,-0.3 -55,-0.2 -0.918 360.0 360.0-112.1 360.0 7.3 13.5 0.5