==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 31-JUL-00 1FH3 . COMPND 2 MOLECULE: LQH III ALPHA-LIKE TOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: LEIURUS QUINQUESTRIATUS HEBRAEUS; . AUTHOR I.KRIMM,X.TRIVELLI,J.M.LANCELIN . 67 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 56.7 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 . 17 25.4 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 . 1 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 14.9 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 . 1 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 119 0, 0.0 2,-0.3 0, 0.0 31,-0.0 0.000 360.0 360.0 360.0 171.9 6.5 10.6 5.2 2 2 A R E -A 52 0A 45 50,-1.3 49,-1.5 2,-0.0 50,-0.8 -0.832 360.0-119.7-148.2-178.8 4.9 7.8 7.2 3 3 A D E +A 50 0A 96 -2,-0.3 2,-0.3 47,-0.2 47,-0.2 -0.977 54.8 134.3-128.9 132.1 5.3 4.1 7.4 4 4 A G E -A 49 0A 8 45,-2.6 45,-3.0 -2,-0.4 2,-0.4 -0.967 61.2 -72.5-161.6 175.4 2.0 2.3 6.5 5 5 A Y E -A 48 0A 70 -2,-0.3 54,-0.8 43,-0.3 2,-0.4 -0.748 53.3-135.9 -77.3 128.0 0.1 -0.4 4.7 6 6 A I E +AB 47 58A 4 41,-1.0 41,-1.7 -2,-0.4 8,-0.9 -0.743 29.6 170.5 -91.0 139.9 0.0 0.8 1.1 7 7 A A - 0 0 0 50,-0.6 52,-0.1 -2,-0.4 6,-0.1 0.213 43.1 -90.4-102.6-129.1 -3.2 0.5 -0.8 8 8 A Q S > S- 0 0 56 50,-0.3 4,-0.8 59,-0.1 2,-0.6 -0.838 77.3 -43.6-145.3 154.5 -3.8 2.0 -4.3 9 9 A P T 4 S- 0 0 59 0, 0.0 58,-0.6 0, 0.0 50,-0.1 -0.607 115.5 -3.7 -68.6 110.1 -5.2 5.5 -4.5 10 10 A E T 4 S- 0 0 65 -2,-0.6 56,-1.0 48,-0.3 49,-0.1 0.830 117.1 -16.2-145.6 162.2 -7.4 5.5 -2.4 11 11 A N T 4 S+ 0 0 6 47,-1.6 48,-0.2 1,-0.2 2,-0.1 0.731 98.7 97.1 76.2 27.0 -9.4 3.5 0.2 12 12 A a < - 0 0 1 -4,-0.8 2,-0.3 46,-0.6 48,-0.3 -0.270 68.2-126.7-119.0-158.2 -8.3 0.2 -1.2 13 13 A V - 0 0 13 -6,-0.1 -6,-0.3 -2,-0.1 2,-0.2 -0.819 19.0-135.5-138.1 168.1 -5.6 -2.3 -0.4 14 14 A Y - 0 0 56 -8,-0.9 2,-0.4 -2,-0.3 -6,-0.1 -0.419 25.1-122.4 -97.1-170.3 -3.1 -3.6 -3.0 15 15 A H - 0 0 117 -2,-0.2 2,-0.3 -8,-0.1 32,-0.1 -0.945 24.1-145.2-131.8 151.7 -2.5 -7.3 -2.9 16 16 A b - 0 0 6 -2,-0.4 5,-0.1 30,-0.3 21,-0.1 -0.719 12.4-129.8-116.7 163.4 1.0 -8.6 -2.4 17 17 A F > - 0 0 112 -2,-0.3 3,-2.3 3,-0.1 6,-0.3 -0.989 43.8-109.2-113.4 112.9 2.6 -11.6 -3.8 18 18 A P T 3 S+ 0 0 115 0, 0.0 3,-0.1 0, 0.0 4,-0.1 -0.273 110.3 52.7 -57.7 130.7 4.2 -13.3 -0.8 19 19 A G T 3 S- 0 0 62 2,-0.1 18,-0.1 1,-0.1 -3,-0.0 -0.501 109.6-116.1 132.6 -56.7 7.9 -12.8 -1.0 20 20 A S S X> S+ 0 0 28 -3,-2.3 4,-2.8 16,-0.1 3,-0.6 -0.145 75.3 132.1 119.4 -23.9 7.3 -9.1 -1.4 21 21 A S H 3> S+ 0 0 90 1,-0.3 4,-1.4 2,-0.2 5,-0.1 0.640 71.3 25.8 -39.3 -61.8 8.8 -9.2 -4.9 22 22 A G H 3> S+ 0 0 23 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.892 123.4 50.0 -71.6 -39.7 6.3 -7.4 -7.1 23 23 A c H <> S+ 0 0 1 -3,-0.6 4,-2.5 -6,-0.3 -2,-0.2 0.826 105.6 57.6 -77.6 -29.3 4.8 -5.1 -4.5 24 24 A D H X S+ 0 0 41 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.941 108.9 46.0 -58.5 -49.4 8.2 -4.0 -3.3 25 25 A T H X S+ 0 0 80 -4,-1.4 4,-1.9 -5,-0.2 -2,-0.2 0.868 111.2 53.0 -63.9 -34.3 9.0 -2.8 -6.8 26 26 A L H X S+ 0 0 40 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.901 108.4 50.7 -65.2 -40.8 5.5 -1.1 -6.9 27 27 A d H X>S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-2.1 0.923 110.3 49.5 -60.0 -44.6 6.3 0.7 -3.7 28 28 A K H <5S+ 0 0 109 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.849 108.7 50.8 -69.0 -34.6 9.7 1.9 -5.1 29 29 A E H <5S+ 0 0 149 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.757 113.6 45.9 -76.4 -21.4 8.2 3.2 -8.3 30 30 A K H <5S- 0 0 80 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.879 130.5 -96.3 -84.1 -41.3 5.6 5.2 -6.3 31 31 A G T <5S+ 0 0 34 -4,-3.0 2,-0.4 1,-0.3 -3,-0.2 0.678 75.5 132.5 133.1 48.0 8.3 6.3 -4.0 32 32 A G < - 0 0 3 -5,-2.1 -1,-0.3 -8,-0.2 19,-0.2 -0.969 47.9-142.9-116.6 137.8 8.7 4.3 -0.8 33 33 A T S S+ 0 0 101 17,-0.9 2,-0.3 -2,-0.4 18,-0.2 0.396 85.5 13.9 -88.4 -0.1 12.2 3.3 0.1 34 34 A S E +C 50 0A 45 16,-1.1 16,-2.5 -7,-0.1 2,-0.3 -0.913 66.6 174.0-159.4 164.2 11.2 -0.1 1.4 35 35 A G E +C 49 0A 1 -2,-0.3 2,-0.3 14,-0.3 14,-0.2 -0.853 1.6 173.2-164.1 169.7 8.0 -2.0 1.0 36 36 A H E -C 48 0A 96 12,-1.2 12,-1.9 -2,-0.3 2,-0.2 -0.807 38.5 -86.9-164.6-171.4 7.0 -5.5 2.1 37 37 A b E +C 47 0A 38 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.560 48.8 159.7 -98.9 174.6 3.8 -7.6 2.1 38 38 A G E -C 46 0A 24 8,-1.3 8,-2.0 -2,-0.2 2,-0.4 -0.930 33.9-122.4-173.6-178.0 1.4 -7.4 5.0 39 39 A F E -C 45 0A 111 -2,-0.3 2,-0.5 6,-0.2 6,-0.2 -0.964 13.5-160.2-134.8 142.4 -2.2 -8.2 5.8 40 40 A K E >> -C 44 0A 90 4,-3.0 4,-1.6 -2,-0.4 3,-0.7 -0.951 19.7-137.7-126.2 107.4 -4.6 -5.6 7.2 41 41 A V T 34 S+ 0 0 123 -2,-0.5 2,-0.1 1,-0.2 -2,-0.0 -0.502 89.8 55.9 -70.1 124.0 -7.6 -7.3 8.7 42 42 A G T 34 S+ 0 0 73 -2,-0.3 -1,-0.2 0, 0.0 -3,-0.0 -0.643 124.4 16.3 144.9 -81.3 -10.4 -5.2 7.6 43 43 A H T <4 S- 0 0 74 -3,-0.7 2,-0.3 1,-0.3 -2,-0.2 0.938 106.1-122.8 -87.3 -59.3 -10.0 -5.4 3.9 44 44 A G E < + C 0 40A 12 -4,-1.6 -4,-3.0 -29,-0.0 -1,-0.3 -0.969 66.1 18.6 156.0-140.4 -7.6 -8.3 3.5 45 45 A L E + C 0 39A 60 -2,-0.3 2,-0.2 -6,-0.2 -6,-0.2 -0.352 68.6 160.8 -65.7 143.6 -4.2 -8.8 1.9 46 46 A A E - C 0 38A 0 -8,-2.0 -8,-1.3 -33,-0.2 -30,-0.3 -0.820 33.2-117.3-151.3-174.6 -2.3 -5.5 1.4 47 47 A c E -AC 6 37A 0 -41,-1.7 -41,-1.0 -2,-0.2 2,-0.3 -0.732 23.2-131.2-125.7-180.0 1.2 -4.3 0.9 48 48 A W E -AC 5 36A 69 -12,-1.9 -12,-1.2 -43,-0.3 2,-0.3 -0.924 14.7-166.6-132.4 151.2 3.4 -2.1 3.1 49 49 A d E -AC 4 35A 0 -45,-3.0 -45,-2.6 -2,-0.3 2,-0.4 -0.987 6.9-156.5-140.4 136.4 5.5 0.9 2.3 50 50 A N E S+AC 3 34A 50 -16,-2.5 -16,-1.1 -2,-0.3 -17,-0.9 -0.927 80.3 10.2-106.0 135.7 8.1 2.7 4.4 51 51 A A E S+ 0 0 30 -49,-1.5 -1,-0.2 -2,-0.4 -48,-0.2 0.813 78.7 155.1 66.0 40.6 8.8 6.3 3.6 52 52 A L E -A 2 0A 0 -50,-0.8 -50,-1.3 -3,-0.3 -1,-0.3 -0.755 45.5-117.3 -81.9 138.9 6.0 7.0 1.2 53 53 A P > - 0 0 41 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.346 22.2-111.5 -70.2 165.5 5.1 10.7 1.2 54 54 A D T 3 S+ 0 0 121 1,-0.3 -2,-0.0 -2,-0.1 0, 0.0 0.510 114.4 71.8 -81.4 -5.2 1.6 11.8 2.3 55 55 A N T 3 S+ 0 0 143 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.119 96.4 58.2 -91.7 16.7 0.8 12.7 -1.3 56 56 A V S < S- 0 0 24 -3,-1.1 2,-0.3 -4,-0.0 -48,-0.0 -0.837 87.6-162.3-130.6 162.2 0.7 9.0 -1.9 57 57 A G - 0 0 10 -2,-0.3 -50,-0.6 1,-0.1 3,-0.1 -0.883 18.1-161.8-163.0-177.4 -1.8 7.2 0.2 58 58 A I B -B 6 0A 51 -2,-0.3 -47,-1.6 1,-0.2 -46,-0.6 -0.063 48.0 -9.0-142.3-152.5 -3.1 4.1 1.6 59 59 A I + 0 0 33 -54,-0.8 2,-0.3 -48,-0.2 -1,-0.2 -0.610 59.9 155.6 -75.3 132.6 -5.9 2.1 3.3 60 60 A V - 0 0 66 -48,-0.3 2,-0.3 -2,-0.3 4,-0.0 -0.883 25.5-159.5-145.8 160.8 -8.8 4.4 4.3 61 61 A E + 0 0 104 -2,-0.3 -50,-0.1 2,-0.1 -49,-0.1 -0.914 60.6 92.6-142.7 151.1 -12.4 3.4 4.8 62 62 A G S S+ 0 0 74 -2,-0.3 -1,-0.0 -51,-0.1 -51,-0.0 -0.256 101.2 27.7 152.2 -42.9 -15.0 6.0 4.6 63 63 A E S S- 0 0 114 1,-0.2 2,-0.3 -52,-0.0 -52,-0.1 0.704 98.7-107.7-104.7 -92.9 -15.7 5.5 0.9 64 64 A K - 0 0 144 -54,-0.1 -1,-0.2 -3,-0.0 2,-0.1 -0.782 58.2 -50.8 165.8 177.8 -15.0 2.0 -0.7 65 65 A a - 0 0 64 -2,-0.3 -54,-0.2 1,-0.1 -53,-0.1 -0.426 52.6-178.8 -80.7 152.2 -12.1 1.2 -3.0 66 66 A H 0 0 89 -56,-1.0 -56,-0.2 1,-0.5 -1,-0.1 0.134 360.0 360.0-110.5-132.6 -11.4 3.3 -6.0 67 67 A S 0 0 94 -58,-0.6 -1,-0.5 -2,-0.1 -59,-0.1 -0.440 360.0 360.0 -61.4 360.0 -8.6 2.6 -8.5