==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (TOXIN/PEPTIDE) 23-AUG-98 2BTX . COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR T.SCHERF,M.BALASS,S.FUCHS,E.KATCHALSKI-KATZIR,J.ANGLISTER . 87 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 40.2 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 16.1 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 1.1 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 . 11 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.7 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+4), 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 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 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 . 0 0 2 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 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 1 A I 0 0 94 0, 0.0 15,-0.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-159.9 7.5 14.8 -1.7 2 2 A V E -A 15 0A 35 60,-0.2 62,-0.4 13,-0.2 63,-0.4 -0.921 360.0-162.0-130.4 157.2 4.4 12.9 -0.3 3 3 A a E -A 14 0A 3 11,-1.5 11,-1.8 -2,-0.3 2,-0.3 -0.960 20.2-117.5-136.5 157.3 3.2 9.3 -0.5 4 4 A H E -A 13 0A 24 -2,-0.3 2,-0.6 9,-0.3 9,-0.2 -0.646 21.9-141.8 -92.5 151.4 -0.2 7.5 0.1 5 5 A T + 0 0 13 7,-1.1 38,-0.2 -2,-0.3 7,-0.2 -0.883 31.7 160.5-119.4 111.7 -0.6 5.0 2.9 6 6 A T S S+ 0 0 2 36,-1.1 72,-0.2 -2,-0.6 -1,-0.1 0.638 82.1 50.8 -93.8 -20.5 -2.7 2.0 2.2 7 7 A A S S+ 0 0 55 35,-0.6 -1,-0.1 0, 0.0 -2,-0.1 0.751 119.0 29.4 -92.2 -24.8 -1.1 0.0 5.0 8 8 A T S S+ 0 0 103 2,-0.1 -2,-0.1 0, 0.0 35,-0.0 0.701 126.6 6.2 -98.9 -94.5 -1.5 2.6 7.8 9 9 A S S S- 0 0 66 3,-0.1 3,-0.0 1,-0.0 0, 0.0 0.186 98.6 -83.3 -69.2-157.5 -4.5 5.0 7.5 10 10 A P S S- 0 0 77 0, 0.0 2,-0.2 0, 0.0 68,-0.1 0.978 87.1 -52.2 -75.8 -70.4 -7.0 4.4 4.7 11 11 A I S S+ 0 0 56 -4,-0.1 2,-0.3 -7,-0.0 -5,-0.1 -0.646 77.3 133.8-173.5 108.2 -5.4 6.1 1.8 12 12 A S - 0 0 47 -2,-0.2 -7,-1.1 -7,-0.2 2,-1.1 -0.982 51.5-115.6-157.7 145.6 -4.1 9.7 1.8 13 13 A A E +A 4 0A 33 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.3 -0.720 43.6 165.3 -91.0 102.2 -0.9 11.3 0.6 14 14 A V E -A 3 0A 68 -11,-1.8 -11,-1.5 -2,-1.1 -2,-0.1 -0.893 43.2-103.8-115.5 146.3 0.9 12.7 3.6 15 15 A T E -A 2 0A 102 -2,-0.4 -13,-0.2 -13,-0.2 29,-0.1 -0.289 42.4-135.0 -59.4 147.7 4.5 13.9 3.7 16 16 A b - 0 0 41 -15,-0.6 3,-0.1 4,-0.1 -1,-0.1 -0.623 18.9 -93.1-106.6 169.3 6.7 11.3 5.5 17 17 A P > - 0 0 83 0, 0.0 3,-0.5 0, 0.0 2,-0.2 -0.085 60.1 -67.4 -70.0 174.3 9.4 11.7 8.1 18 18 A P T 3 S+ 0 0 134 0, 0.0 3,-0.1 0, 0.0 2,-0.1 -0.418 113.4 49.8 -66.3 132.2 13.2 12.0 7.3 19 19 A G T 3 S+ 0 0 43 1,-0.2 2,-0.8 -2,-0.2 3,-0.1 -0.521 82.9 83.8 137.5 -67.3 14.6 8.8 5.9 20 20 A E < - 0 0 73 -3,-0.5 26,-0.4 1,-0.2 -1,-0.2 -0.533 55.9-169.8 -69.6 108.6 12.3 7.7 3.0 21 21 A N - 0 0 117 -2,-0.8 2,-0.2 25,-0.3 25,-0.2 0.635 69.6 -1.1 -76.8 -9.8 13.6 9.8 0.1 22 22 A L E S-B 45 0B 28 23,-1.8 23,-2.2 -3,-0.1 39,-0.2 -0.850 81.3 -87.6-156.4-166.8 10.5 8.8 -1.9 23 23 A a E -BC 44 60B 0 37,-2.1 37,-1.4 21,-0.3 2,-0.3 -0.529 37.0-164.6-106.8 178.1 7.3 6.7 -2.0 24 24 A Y E -BC 43 59B 31 19,-1.7 19,-1.8 35,-0.3 2,-0.4 -0.954 18.8-130.5-156.0 175.8 6.8 3.1 -2.9 25 25 A R E -BC 42 58B 87 33,-0.8 33,-0.7 -2,-0.3 17,-0.3 -0.909 23.4-171.3-136.0 110.5 4.3 0.4 -3.9 26 26 A K E -B 41 0B 35 15,-0.8 15,-1.5 -2,-0.4 2,-0.3 -0.634 3.3-177.5-100.4 163.0 4.3 -3.0 -2.1 27 27 A M + 0 0 47 -2,-0.2 29,-1.3 13,-0.2 13,-0.1 -0.994 24.1 119.9-154.5 148.5 2.4 -6.1 -3.1 28 28 A W - 0 0 67 -2,-0.3 2,-0.2 27,-0.2 27,-0.0 -0.289 64.5 -65.4-168.8 -99.0 2.0 -9.5 -1.6 29 29 A c - 0 0 33 9,-0.2 9,-0.1 -2,-0.1 -2,-0.0 -0.763 40.9-122.7-178.8 127.4 -1.2 -11.2 -0.3 30 30 A D > - 0 0 42 -2,-0.2 3,-1.1 1,-0.1 9,-0.0 0.072 62.0 -54.1 -68.7-174.2 -3.5 -10.4 2.7 31 31 A A T 3 S+ 0 0 88 1,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.787 140.2 15.0 -30.1 -49.6 -4.3 -12.8 5.6 32 32 A F T 3 S- 0 0 182 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.468 94.7-128.3-113.9 -0.4 -5.5 -15.5 3.2 33 33 A c < - 0 0 71 -3,-1.1 5,-0.1 3,-0.0 -2,-0.1 0.961 39.4-164.1 52.1 76.9 -4.2 -14.5 -0.2 34 34 A S > - 0 0 67 3,-0.3 3,-0.9 1,-0.1 -4,-0.1 -0.175 35.9 -91.3 -86.6-175.6 -7.6 -14.8 -2.0 35 35 A S T 3 S+ 0 0 128 1,-0.3 3,-0.1 -2,-0.0 -1,-0.1 0.479 110.8 86.8 -76.5 1.5 -8.3 -14.9 -5.8 36 36 A R T 3 S- 0 0 171 1,-0.3 44,-0.4 45,-0.0 -1,-0.3 0.383 102.5-117.0 -81.4 7.7 -8.6 -11.1 -5.7 37 37 A G < - 0 0 16 -3,-0.9 -1,-0.3 42,-0.1 -3,-0.3 -0.519 48.7 -50.1 88.5-160.4 -4.9 -10.9 -6.3 38 38 A K - 0 0 74 1,-0.2 42,-1.0 -2,-0.2 -9,-0.2 0.056 63.6 -98.6 -90.8-150.2 -2.6 -9.3 -3.7 39 39 A V - 0 0 1 40,-0.2 2,-0.2 41,-0.1 -1,-0.2 -0.332 22.9-122.3-114.2-158.9 -3.1 -6.0 -2.1 40 40 A V + 0 0 3 -2,-0.1 2,-1.0 -13,-0.1 -13,-0.2 -0.668 31.1 171.3-152.0 84.6 -1.5 -2.6 -2.9 41 41 A E E +B 26 0B 22 -15,-1.5 -15,-0.8 -2,-0.2 -14,-0.1 -0.602 11.9 166.7-101.7 75.9 0.3 -1.2 0.1 42 42 A L E +B 25 0B 2 -2,-1.0 -36,-1.1 -17,-0.3 -35,-0.6 -0.156 14.5 120.8 -76.5 179.5 2.2 1.9 -1.2 43 43 A G E -B 24 0B 4 -19,-1.8 -19,-1.7 -38,-0.2 2,-0.3 -0.925 59.3 -33.7 162.9-136.2 3.8 4.5 1.2 44 44 A b E +B 23 0B 20 -21,-0.3 2,-0.3 -2,-0.3 -21,-0.3 -0.826 50.6 159.7-118.4 160.8 7.3 5.9 1.9 45 45 A A E -B 22 0B 10 -23,-2.2 -23,-1.8 -2,-0.3 -24,-0.2 -0.964 48.5-113.1-171.4 155.1 10.7 4.3 1.8 46 46 A A S S- 0 0 47 -26,-0.4 -25,-0.3 -2,-0.3 2,-0.3 0.948 97.0 -25.2 -61.9 -45.4 14.4 5.2 1.6 47 47 A T S S- 0 0 85 -3,-0.1 -1,-0.2 -26,-0.1 11,-0.0 -0.972 102.1 -46.1-159.0 166.1 14.7 3.6 -1.9 48 48 A d - 0 0 77 -2,-0.3 11,-0.1 1,-0.2 -24,-0.1 -0.157 55.5-163.8 -43.1 100.7 12.9 0.8 -3.9 49 49 A P + 0 0 33 0, 0.0 -1,-0.2 0, 0.0 10,-0.1 0.294 31.8 148.4 -77.0 9.5 12.8 -1.7 -1.0 50 50 A S - 0 0 58 1,-0.1 6,-0.1 7,-0.1 8,-0.0 -0.033 23.5-178.9 -41.9 148.0 12.1 -4.7 -3.3 51 51 A K - 0 0 111 4,-1.2 -1,-0.1 1,-0.0 5,-0.0 0.291 31.5 -72.4-125.0-112.4 13.7 -7.9 -1.9 52 52 A K S S+ 0 0 172 4,-0.0 -2,-0.0 0, 0.0 -1,-0.0 0.704 96.9 30.3-123.6 -70.5 13.9 -11.5 -3.0 53 53 A P S S- 0 0 88 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.942 125.5 -33.0 -67.4 -96.7 11.0 -14.0 -2.9 54 54 A Y S S+ 0 0 176 2,-0.0 2,-1.9 1,-0.0 -27,-0.1 0.401 93.1 120.6-112.0 4.5 7.5 -12.4 -3.4 55 55 A E - 0 0 79 1,-0.1 2,-1.3 -29,-0.1 -4,-1.2 -0.459 43.9-174.5 -69.0 89.5 7.9 -9.0 -1.8 56 56 A E + 0 0 129 -2,-1.9 2,-0.2 -29,-1.3 -29,-0.2 -0.679 13.1 164.3 -90.6 91.8 7.1 -7.1 -5.0 57 57 A V - 0 0 10 -2,-1.3 -31,-0.3 -31,-0.2 2,-0.2 -0.646 12.1-178.4-104.4 165.1 7.7 -3.5 -4.1 58 58 A T E -C 25 0B 70 -33,-0.7 -33,-0.8 -2,-0.2 2,-0.3 -0.700 17.8-117.1-141.6-165.2 8.1 -0.4 -6.3 59 59 A d E -C 24 0B 30 -35,-0.3 -35,-0.3 -2,-0.2 2,-0.2 -0.826 13.5-168.5-135.2 178.0 8.8 3.3 -6.1 60 60 A e E +C 23 0B 8 -37,-1.4 -37,-2.1 -2,-0.3 5,-0.1 -0.702 14.9 163.6-170.7 111.9 7.2 6.7 -6.8 61 61 A S + 0 0 84 -2,-0.2 -59,-0.1 -39,-0.2 3,-0.1 0.577 53.7 91.3-109.9 -13.1 8.9 10.1 -6.7 62 62 A T S > S- 0 0 98 1,-0.1 3,-1.2 3,-0.1 2,-0.4 -0.208 96.9 -72.1 -75.6 175.0 6.4 12.2 -8.7 63 63 A D T 3 S- 0 0 125 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 -0.515 115.7 -13.0 -69.4 123.4 3.6 14.1 -6.9 64 64 A K T 3 S+ 0 0 142 -62,-0.4 -1,-0.3 -2,-0.4 -61,-0.1 0.935 87.1 151.0 51.7 47.3 1.0 11.6 -5.7 65 65 A e < + 0 0 22 -3,-1.2 -1,-0.1 -63,-0.4 -2,-0.1 0.345 51.6 80.5 -91.6 10.8 2.6 8.9 -7.9 66 66 A N + 0 0 0 -4,-0.1 2,-1.5 -6,-0.1 -1,-0.2 0.172 53.0 123.0-100.1 19.6 1.4 6.1 -5.4 67 67 A P - 0 0 75 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.594 52.5-153.2 -82.2 89.0 -2.2 5.8 -6.7 68 68 A H - 0 0 6 -2,-1.5 2,-0.8 -28,-0.1 3,-0.3 0.009 26.2 -97.1 -52.4 171.3 -2.4 2.1 -7.6 69 69 A P S S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 13,-0.1 -0.837 84.3 99.3 -99.1 101.3 -4.9 1.1 -10.2 70 70 A K + 0 0 19 -2,-0.8 2,-1.9 11,-0.1 13,-0.3 0.476 34.8 110.9-153.3 -25.0 -8.2 -0.2 -8.7 71 71 A Q + 0 0 134 -3,-0.3 11,-0.1 11,-0.3 -1,-0.1 -0.391 63.0 89.9 -64.9 88.0 -11.0 2.5 -8.6 72 72 A R S S- 0 0 210 -2,-1.9 2,-0.1 9,-0.1 0, 0.0 -0.722 73.2-120.2 178.7 128.4 -13.2 0.9 -11.3 73 73 A P 0 0 112 0, 0.0 9,-0.1 0, 0.0 -2,-0.0 -0.446 360.0 360.0 -73.8 145.3 -16.0 -1.7 -11.3 74 74 A G 0 0 152 7,-0.1 7,-0.0 -2,-0.1 8,-0.0 -0.003 360.0 360.0 -45.9 360.0 -15.5 -4.8 -13.3 75 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 76 1 B M 0 0 142 0, 0.0 2,-0.3 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 77.8 -12.4 -4.0 3.1 77 2 B R - 0 0 87 7,-0.2 2,-0.5 -38,-0.0 9,-0.3 -0.957 360.0-108.8-153.8 176.1 -9.1 -3.1 1.5 78 3 B Y + 0 0 41 -2,-0.3 5,-0.1 -72,-0.2 -38,-0.1 -0.460 63.4 164.6-104.8 53.4 -7.4 -1.0 -1.3 79 4 B Y > - 0 0 14 -2,-0.5 3,-0.8 -40,-0.2 -40,-0.2 0.106 55.8 -87.7 -64.6-175.0 -6.8 -4.3 -3.1 80 5 B E T 3 S+ 0 0 78 -42,-1.0 -1,-0.1 -44,-0.4 3,-0.1 -0.014 121.8 48.6 -86.9 32.3 -5.8 -4.5 -6.7 81 6 B S T 3 S+ 0 0 72 1,-0.5 2,-0.3 -44,-0.1 -1,-0.2 0.267 119.3 0.9-153.5 14.5 -9.4 -4.6 -8.0 82 7 B S < - 0 0 28 -3,-0.8 -1,-0.5 -11,-0.1 -11,-0.3 -0.950 48.2-150.8 174.5 173.4 -11.2 -1.7 -6.2 83 8 B L + 0 0 22 -13,-0.3 2,-0.5 -2,-0.3 -12,-0.1 0.571 65.1 94.2-137.2 -31.8 -10.5 1.2 -3.8 84 9 B K S S- 0 0 163 1,-0.1 -7,-0.2 -6,-0.1 -1,-0.1 -0.558 95.2 -96.5 -70.6 117.9 -13.6 2.0 -1.7 85 10 B S - 0 0 78 -2,-0.5 -1,-0.1 -9,-0.2 -7,-0.1 -0.017 48.8-153.6 -35.1 110.5 -13.4 0.0 1.5 86 11 B Y - 0 0 53 -9,-0.3 -1,-0.1 1,-0.2 -4,-0.0 -0.771 14.7-150.5 -97.8 140.8 -15.6 -3.0 0.7 87 12 B P 0 0 101 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.970 360.0 360.0 -72.3 -56.6 -17.4 -5.0 3.3 88 13 B D 0 0 207 -12,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.956 360.0 360.0 177.3 360.0 -17.4 -8.4 1.6