==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 18-MAY-97 1LQQ . COMPND 2 MOLECULE: LQQIII; . SOURCE 2 ORGANISM_SCIENTIFIC: LEIURUS QUINQUESTRIATUS . AUTHOR C.LANDON,P.SODANO,F.VOVELLE,M.PTAK . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4128.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 57.8 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 . 12 18.8 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 . 2 3.1 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 . 8 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.2 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 . 2 3.1 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 0 1 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 . 0 0 1 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 0 105 0, 0.0 2,-0.3 0, 0.0 52,-0.1 0.000 360.0 360.0 360.0 169.5 -0.5 -12.2 -4.6 2 2 A R E -A 51 0A 63 49,-2.2 49,-3.3 50,-0.2 2,-0.5 -0.950 360.0-120.0-157.5 175.4 -0.5 -8.6 -6.1 3 3 A D E + 0 0 61 -2,-0.3 2,-0.3 46,-0.2 46,-0.2 -0.999 61.8 113.9-122.6 119.6 1.2 -5.2 -6.5 4 4 A A E S-A 48 0A 12 44,-1.7 44,-2.1 -2,-0.5 2,-0.8 -0.972 74.6 -64.2-171.2-178.6 -1.2 -2.5 -5.2 5 5 A Y E -A 47 0A 7 53,-0.5 53,-3.1 -2,-0.3 42,-0.2 -0.750 60.5-131.1 -81.9 114.9 -1.9 0.2 -2.6 6 6 A I - 0 0 4 40,-2.5 40,-0.3 -2,-0.8 8,-0.2 -0.414 21.8-134.7 -70.3 145.0 -2.2 -1.9 0.6 7 7 A A - 0 0 15 49,-0.3 6,-0.2 48,-0.1 50,-0.1 -0.354 16.2-162.8 -93.2 177.3 -5.4 -1.2 2.6 8 8 A K S S- 0 0 131 4,-0.9 -1,-0.1 -2,-0.1 5,-0.1 0.637 70.8 -43.9-120.9 -68.8 -5.9 -0.7 6.3 9 9 A N S S+ 0 0 126 3,-0.1 2,-0.1 55,-0.1 -2,-0.1 0.498 131.3 21.8-135.1 -58.4 -9.6 -1.1 7.2 10 10 A Y S S- 0 0 147 54,-0.3 54,-1.8 48,-0.0 48,-0.0 -0.399 127.0 -65.2-120.6 57.9 -11.9 0.8 4.7 11 11 A N S S+ 0 0 43 1,-0.3 2,-0.3 45,-0.2 -4,-0.1 0.921 96.1 131.0 60.5 51.1 -9.8 1.1 1.6 12 12 A a - 0 0 19 51,-0.2 -4,-0.9 47,-0.1 -1,-0.3 -0.904 40.9-150.6-125.3 151.4 -7.2 3.4 3.1 13 13 A V - 0 0 23 -2,-0.3 2,-0.7 -6,-0.2 -6,-0.1 -0.298 30.7 -88.1-111.2-168.3 -3.4 3.0 2.9 14 14 A Y - 0 0 76 -8,-0.2 2,-2.1 -2,-0.1 -8,-0.1 -0.939 35.3-143.1-107.9 106.3 -0.4 3.9 5.0 15 15 A E + 0 0 142 -2,-0.7 2,-0.3 30,-0.1 30,-0.1 -0.542 39.5 170.3 -76.7 88.1 0.6 7.4 3.9 16 16 A b - 0 0 10 -2,-2.1 29,-0.2 21,-0.2 3,-0.1 -0.728 37.5-172.1-104.6 151.9 4.3 6.7 4.2 17 17 A F S S+ 0 0 162 -2,-0.3 2,-0.5 1,-0.1 3,-0.1 0.172 72.1 79.8-121.6 10.0 7.4 8.8 3.2 18 18 A R >> - 0 0 182 1,-0.2 3,-1.5 2,-0.0 4,-1.4 -0.776 59.8-163.9-125.4 88.8 10.0 6.1 3.9 19 19 A D H 3> S+ 0 0 84 -2,-0.5 4,-2.7 1,-0.3 3,-0.2 0.821 94.0 59.1 -33.4 -42.9 10.2 3.6 1.1 20 20 A S H 3> S+ 0 0 78 2,-0.2 4,-1.7 1,-0.2 5,-0.3 0.939 96.3 58.8 -56.2 -50.2 12.1 1.4 3.7 21 21 A Y H <> S+ 0 0 120 -3,-1.5 4,-3.3 1,-0.2 3,-0.4 0.905 110.2 45.1 -48.4 -41.1 9.1 1.5 6.1 22 22 A c H X>S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 5,-0.6 0.974 103.4 61.8 -66.8 -53.1 7.2 -0.1 3.2 23 23 A N H <5S+ 0 0 88 -4,-2.7 -1,-0.2 11,-0.4 -2,-0.2 0.719 117.8 32.9 -41.4 -28.0 10.1 -2.6 2.5 24 24 A D H X5S+ 0 0 113 -4,-1.7 4,-2.7 -3,-0.4 -1,-0.2 0.841 118.9 52.6 -95.6 -54.2 9.4 -3.8 6.0 25 25 A L H X5S+ 0 0 32 -4,-3.3 4,-0.8 -5,-0.3 -2,-0.2 0.909 112.3 40.2 -47.6 -58.0 5.5 -3.2 6.1 26 26 A d H >X>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 3,-1.2 0.948 117.4 46.3 -62.8 -50.8 4.5 -5.0 2.9 27 27 A T H >4 S+ 0 0 51 3,-0.5 3,-0.9 4,-0.0 4,-0.1 -0.252 93.3 87.7 157.7 -55.1 -2.8 11.1 -6.9 41 41 A K T 3 S+ 0 0 162 1,-0.3 3,-0.1 2,-0.1 18,-0.0 0.830 123.8 3.7 -34.7 -48.0 -6.0 9.2 -7.3 42 42 A Y T 3 S- 0 0 56 1,-0.4 2,-0.4 20,-0.1 -1,-0.3 0.133 109.5-123.7-125.9 14.5 -5.6 8.2 -3.6 43 43 A G < - 0 0 29 -3,-0.9 -4,-2.7 2,-0.0 -3,-0.5 -0.612 64.3 -11.4 84.1-133.0 -2.5 10.3 -2.8 44 44 A N E S+ B 0 38A 11 -2,-0.4 2,-0.3 -6,-0.3 -6,-0.3 -0.686 72.5 151.8-102.1 157.6 0.6 8.5 -1.4 45 45 A A E - B 0 37A 0 -8,-3.0 -8,-2.2 -2,-0.2 2,-0.6 -0.981 48.3 -83.4-170.4 178.6 0.6 4.9 -0.1 46 46 A c E - B 0 36A 0 -40,-0.3 -40,-2.5 -2,-0.3 2,-0.9 -0.885 34.7-152.0-103.2 129.8 2.5 1.8 0.4 47 47 A W E -AB 5 35A 66 -12,-3.0 -12,-2.1 -2,-0.6 2,-0.4 -0.877 12.8-156.2-101.0 104.5 2.8 -0.3 -2.7 48 48 A d E -AB 4 34A 0 -44,-2.1 -44,-1.7 -2,-0.9 2,-0.5 -0.734 9.4-137.9 -87.9 141.9 3.1 -3.8 -1.5 49 49 A Y E S- B 0 33A 109 -16,-2.0 -16,-2.3 -2,-0.4 -17,-2.2 -0.887 79.4 -10.1-106.8 124.4 4.8 -6.0 -4.0 50 50 A A E S- 0 0 18 -2,-0.5 -1,-0.2 -48,-0.4 -47,-0.2 0.886 87.4-174.5 56.6 42.7 3.5 -9.5 -4.5 51 51 A L E -A 2 0A 0 -49,-3.3 -49,-2.2 -3,-0.4 -1,-0.2 -0.474 31.1 -99.9 -62.3 136.1 1.4 -8.8 -1.4 52 52 A P - 0 0 21 0, 0.0 3,-0.4 0, 0.0 -50,-0.2 0.263 30.6-107.3 -37.3 176.7 -0.5 -12.1 -0.6 53 53 A D S S+ 0 0 102 1,-0.2 -2,-0.1 -52,-0.1 -3,-0.0 0.744 106.2 71.4 -92.0 -22.3 -4.1 -12.6 -1.5 54 54 A N S S+ 0 0 118 1,-0.1 -1,-0.2 2,-0.1 -3,-0.0 0.316 80.1 85.8 -76.2 5.5 -5.8 -12.3 1.9 55 55 A V S S- 0 0 15 -3,-0.4 2,-0.5 -4,-0.0 -48,-0.1 -0.812 73.2-145.3-113.4 95.2 -5.1 -8.5 2.0 56 56 A P - 0 0 97 0, 0.0 -49,-0.3 0, 0.0 -45,-0.2 -0.381 24.0-157.4 -56.9 107.4 -7.9 -6.5 0.3 57 57 A I - 0 0 39 -2,-0.5 2,-0.4 -51,-0.2 -51,-0.2 -0.155 15.1-108.8 -77.2-177.7 -5.8 -3.7 -1.1 58 58 A R + 0 0 6 -53,-3.1 -53,-0.5 1,-0.1 -16,-0.1 -0.954 47.5 144.8-127.2 141.8 -7.4 -0.3 -2.0 59 59 A V + 0 0 86 -2,-0.4 -1,-0.1 3,-0.1 -47,-0.1 0.006 34.7 118.5-153.8 39.9 -8.3 1.6 -5.2 60 60 A P S S- 0 0 64 0, 0.0 3,-0.1 0, 0.0 -18,-0.0 0.929 79.2-106.1 -84.0 -49.2 -11.6 3.5 -4.8 61 61 A G S S+ 0 0 23 -19,-0.0 2,-0.3 0, 0.0 -3,-0.0 -0.322 98.6 29.2 148.2 -46.2 -10.7 7.2 -5.3 62 62 A K S S- 0 0 174 -20,-0.0 -3,-0.1 -50,-0.0 -20,-0.1 -0.992 83.0-118.5-137.3 144.1 -11.0 8.3 -1.7 63 63 A a 0 0 59 -2,-0.3 -52,-0.2 -3,-0.1 -51,-0.2 -0.379 360.0 360.0 -75.6 161.4 -10.4 6.3 1.5 64 64 A H 0 0 143 -54,-1.8 -54,-0.3 -2,-0.1 -55,-0.1 -0.589 360.0 360.0-164.9 360.0 -13.4 6.0 3.8