==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (TOXIN/PEPTIDE) 23-AUG-98 1BXP . 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) . 5800.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 42.5 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 . 12 13.8 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 . 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-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 . 14 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), 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+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 . 1 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 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 89 0, 0.0 15,-0.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 138.8 6.5 14.4 -4.2 2 2 A V E -A 15 0A 22 60,-0.9 63,-0.8 13,-0.2 60,-0.4 -0.863 360.0-148.4-124.1 159.7 4.0 12.7 -1.8 3 3 A a E -A 14 0A 1 11,-1.6 11,-2.1 -2,-0.3 2,-0.2 -0.941 11.9-129.4-127.9 152.2 3.1 9.0 -1.2 4 4 A H E -A 13 0A 34 -2,-0.3 2,-0.6 9,-0.3 9,-0.2 -0.659 15.0-142.5 -96.6 154.6 -0.1 7.3 -0.2 5 5 A T > + 0 0 14 7,-1.0 4,-0.5 -2,-0.2 3,-0.3 -0.882 30.7 160.9-123.3 109.8 -0.4 4.8 2.6 6 6 A T T 4 S+ 0 0 1 36,-0.7 72,-0.2 -2,-0.6 -1,-0.1 0.619 78.6 62.4 -92.5 -17.6 -2.6 1.8 2.2 7 7 A A T 4 S+ 0 0 51 35,-0.6 -1,-0.2 -3,-0.1 34,-0.1 0.310 94.1 62.2 -93.1 11.6 -0.8 0.0 5.0 8 8 A T T 4 S- 0 0 90 -3,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.870 118.6 -80.1 -99.5 -58.0 -1.6 2.5 7.8 9 9 A S S < S+ 0 0 85 -4,-0.5 -3,-0.0 0, 0.0 0, 0.0 0.090 104.3 10.7-171.2 -59.5 -5.4 2.4 8.1 10 10 A P S S- 0 0 72 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.706 92.3 -99.2-100.2 -96.2 -7.2 4.5 5.5 11 11 A I + 0 0 54 -4,-0.1 2,-0.3 -3,-0.0 -5,-0.2 -0.521 48.4 148.6 166.2 121.2 -5.2 5.9 2.5 12 12 A S - 0 0 55 -2,-0.2 2,-1.0 -7,-0.2 -7,-1.0 -0.962 44.7-114.8-165.6 146.6 -3.8 9.3 2.0 13 13 A A E +A 4 0A 37 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.3 -0.731 39.6 174.6 -90.4 104.2 -0.8 11.0 0.2 14 14 A V E -A 3 0A 63 -11,-2.1 -11,-1.6 -2,-1.0 2,-0.1 -0.862 38.8-103.7-109.8 143.4 1.4 12.6 2.9 15 15 A T E -A 2 0A 92 -2,-0.4 -13,-0.2 -13,-0.2 29,-0.1 -0.370 33.6-174.1 -60.7 132.5 4.8 14.2 2.1 16 16 A b + 0 0 15 -15,-0.7 6,-0.2 1,-0.1 29,-0.2 -0.280 36.3 129.9-127.3 51.0 7.6 11.8 3.2 17 17 A P + 0 0 90 0, 0.0 2,-1.9 0, 0.0 -1,-0.1 0.773 49.4 88.2 -74.4 -28.3 10.7 13.9 2.6 18 18 A P S S- 0 0 102 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.487 121.7 -28.2 -74.4 84.3 12.2 13.3 6.1 19 19 A G S S+ 0 0 44 -2,-1.9 2,-0.5 1,-0.1 -3,-0.1 -0.597 123.3 83.9 110.8 -72.6 14.1 10.1 5.3 20 20 A E - 0 0 68 -2,-0.7 26,-0.4 1,-0.2 -1,-0.1 -0.518 59.1-164.4 -68.8 115.4 12.1 8.5 2.5 21 21 A N S S- 0 0 107 -2,-0.5 2,-0.2 24,-0.3 25,-0.2 0.576 71.7 -10.8 -78.5 -5.5 13.4 10.2 -0.7 22 22 A L E S-B 45 0B 29 23,-1.8 23,-1.9 -6,-0.2 39,-0.2 -0.790 82.7 -77.8-162.3-154.6 10.3 8.9 -2.5 23 23 A a E -BC 44 60B 0 37,-1.4 37,-1.2 21,-0.3 2,-0.3 -0.563 29.8-148.7-115.9-176.3 7.4 6.5 -2.3 24 24 A Y E -B 43 0B 28 19,-2.0 19,-1.4 35,-0.3 2,-0.6 -0.941 6.4-150.1-158.6 134.7 6.9 2.8 -2.7 25 25 A R E -B 42 0B 87 -2,-0.3 33,-0.4 17,-0.3 2,-0.3 -0.899 23.0-174.2-107.2 118.7 4.1 0.5 -3.9 26 26 A K E +B 41 0B 35 -2,-0.6 15,-1.9 15,-0.5 2,-0.3 -0.754 6.2 178.0-110.4 160.7 4.1 -2.9 -2.2 27 27 A M + 0 0 15 -2,-0.3 29,-1.3 13,-0.2 13,-0.1 -0.993 20.7 124.8-155.3 153.1 1.9 -6.0 -2.9 28 28 A W - 0 0 84 -2,-0.3 2,-0.3 27,-0.1 27,-0.0 -0.255 61.5 -60.0-168.9 -96.1 1.7 -9.5 -1.6 29 29 A c - 0 0 42 9,-0.2 9,-0.1 4,-0.1 4,-0.1 -0.906 36.0-135.1-172.9 143.8 -1.4 -11.2 -0.2 30 30 A D - 0 0 34 -2,-0.3 3,-0.3 2,-0.2 47,-0.0 -0.008 65.4 -48.4 -90.7-158.5 -3.9 -10.7 2.7 31 31 A A S S+ 0 0 100 1,-0.2 2,-0.4 2,-0.0 -1,-0.0 0.895 137.5 11.1 -39.5 -48.5 -5.2 -13.2 5.2 32 32 A F S S- 0 0 171 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.909 89.3-115.1-137.7 110.3 -6.0 -15.5 2.2 33 33 A c - 0 0 95 -2,-0.4 5,-0.1 -3,-0.3 -4,-0.1 -0.130 44.3-155.9 -43.0 94.9 -4.7 -14.8 -1.3 34 34 A S > - 0 0 64 3,-0.4 3,-1.7 -2,-0.4 -1,-0.0 -0.221 29.7-103.1 -72.2 169.0 -8.1 -14.2 -2.8 35 35 A S T 3 S+ 0 0 125 1,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.619 116.1 76.7 -69.6 -7.0 -8.7 -14.7 -6.6 36 36 A R T 3 S- 0 0 146 1,-0.3 2,-0.3 2,-0.0 -1,-0.3 0.583 107.3-118.6 -79.1 -6.7 -8.6 -10.8 -6.8 37 37 A G < - 0 0 31 -3,-1.7 -3,-0.4 42,-0.1 -1,-0.3 -0.767 48.0 -41.4 105.8-152.3 -4.8 -11.0 -6.5 38 38 A K - 0 0 62 -2,-0.3 42,-0.9 1,-0.2 -9,-0.2 0.115 66.6 -97.5 -91.4-146.9 -2.8 -9.4 -3.7 39 39 A V - 0 0 0 40,-0.2 -1,-0.2 41,-0.1 40,-0.2 -0.199 26.4-115.7-114.1-149.4 -3.4 -6.0 -2.1 40 40 A V + 0 0 0 -13,-0.1 2,-0.8 -2,-0.1 -13,-0.2 -0.612 36.0 166.1-156.9 84.3 -1.8 -2.6 -2.8 41 41 A E E +B 26 0B 23 -15,-1.9 -15,-0.5 -2,-0.2 -14,-0.1 -0.688 13.6 158.2-107.1 82.3 0.2 -1.3 0.2 42 42 A L E +B 25 0B 1 -2,-0.8 -36,-0.7 -17,-0.3 -35,-0.6 -0.062 5.9 135.5 -86.6-164.3 2.3 1.6 -1.1 43 43 A G E -B 24 0B 3 -19,-1.4 -19,-2.0 -38,-0.2 2,-0.3 -0.980 52.8 -42.4 159.2-145.8 3.8 4.4 1.1 44 44 A b E +B 23 0B 25 -2,-0.3 2,-0.3 -21,-0.3 -21,-0.3 -0.814 53.0 157.4-116.4 159.8 7.1 6.2 1.6 45 45 A A E -B 22 0B 9 -23,-1.9 -23,-1.8 -2,-0.3 -24,-0.3 -0.988 48.2-120.0-170.9 163.9 10.7 4.9 1.7 46 46 A A S S- 0 0 49 -26,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.808 98.6 -13.8 -83.3 -29.4 14.3 5.7 1.3 47 47 A T S S- 0 0 95 -3,-0.1 -1,-0.3 -25,-0.1 -23,-0.0 -0.899 92.5 -73.1-170.3 138.8 14.8 3.2 -1.5 48 48 A d - 0 0 51 -2,-0.3 11,-0.1 -3,-0.2 2,-0.1 -0.094 65.7-168.6 -39.7 97.0 12.7 0.2 -2.9 49 49 A P + 0 0 51 0, 0.0 8,-0.2 0, 0.0 -1,-0.1 -0.314 44.5 39.4 -88.0 173.7 13.4 -2.1 0.0 50 50 A S + 0 0 40 1,-0.1 7,-0.4 -2,-0.1 0, 0.0 0.789 52.2 149.0 54.0 119.4 12.8 -5.9 0.3 51 51 A K + 0 0 165 5,-0.1 -1,-0.1 0, 0.0 5,-0.1 -0.011 43.6 83.9-172.3 48.0 13.4 -7.9 -2.8 52 52 A K S S+ 0 0 186 3,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.708 92.0 25.2-124.2 -48.9 14.6 -11.4 -1.9 53 53 A P S S- 0 0 73 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.875 122.1 -56.6 -86.3 -90.9 11.6 -13.8 -1.3 54 54 A Y S S+ 0 0 197 2,-0.0 2,-0.5 0, 0.0 -4,-0.0 0.277 85.3 130.6-140.6 7.9 8.3 -12.8 -3.0 55 55 A E - 0 0 76 1,-0.1 2,-1.3 -29,-0.0 -27,-0.1 -0.528 43.5-157.0 -69.5 116.4 7.7 -9.2 -1.7 56 56 A E + 0 0 118 -29,-1.3 -1,-0.1 -2,-0.5 -5,-0.1 -0.464 24.1 171.9 -93.3 66.8 6.9 -7.1 -4.9 57 57 A V - 0 0 22 -2,-1.3 -31,-0.3 -7,-0.4 2,-0.2 -0.342 6.9-175.7 -71.4 157.0 7.8 -3.7 -3.4 58 58 A T - 0 0 42 -33,-0.4 2,-0.3 2,-0.0 -11,-0.1 -0.813 12.8-132.4-141.3-176.6 7.9 -0.7 -5.9 59 59 A d + 0 0 42 -35,-0.3 -35,-0.3 -2,-0.2 2,-0.2 -0.923 15.9 176.7-138.8 167.9 8.8 3.0 -5.9 60 60 A e B -C 23 0B 15 -37,-1.2 -37,-1.4 -2,-0.3 2,-0.5 -0.742 7.9-173.2-172.4 119.8 7.5 6.3 -7.1 61 61 A S + 0 0 71 -2,-0.2 2,-0.3 -39,-0.2 -58,-0.1 -0.711 51.9 84.3-119.9 83.7 8.8 9.9 -6.7 62 62 A T S > S- 0 0 77 -2,-0.5 3,-1.4 -60,-0.4 -60,-0.9 -0.987 93.6 -45.1-166.5 169.0 6.2 12.4 -8.0 63 63 A D T 3 S- 0 0 119 -2,-0.3 -60,-0.1 1,-0.3 -2,-0.1 -0.159 122.1 -35.9 -45.1 95.2 3.0 14.3 -7.0 64 64 A K T 3 S+ 0 0 103 -2,-0.5 -1,-0.3 -62,-0.2 -61,-0.2 0.965 81.8 170.3 48.5 63.2 1.2 11.3 -5.4 65 65 A e < + 0 0 29 -3,-1.4 -1,-0.2 -63,-0.8 -2,-0.1 0.113 53.1 89.7 -91.9 26.3 2.6 8.8 -7.8 66 66 A N + 0 0 1 -64,-0.2 2,-0.6 -4,-0.1 -1,-0.2 -0.024 48.9 140.1-110.4 33.0 1.3 5.8 -5.7 67 67 A P - 0 0 69 0, 0.0 -42,-0.0 0, 0.0 -64,-0.0 -0.638 29.1-174.9 -78.4 117.8 -2.2 5.5 -7.3 68 68 A H - 0 0 22 -2,-0.6 2,-2.2 -28,-0.1 3,-0.3 -0.320 49.2 -68.4 -98.4-172.0 -3.1 1.8 -7.6 69 69 A P S S+ 0 0 42 0, 0.0 13,-1.3 0, 0.0 3,-0.2 -0.537 87.3 130.2 -78.6 81.0 -6.2 0.3 -9.2 70 70 A K + 0 0 70 -2,-2.2 2,-2.1 11,-0.2 13,-0.4 0.823 64.6 28.8 -99.4 -81.8 -8.5 1.6 -6.6 71 71 A Q S S- 0 0 119 -3,-0.3 -1,-0.2 11,-0.2 11,-0.0 -0.451 83.3-146.7 -83.0 71.6 -11.6 3.5 -7.8 72 72 A R - 0 0 181 -2,-2.1 11,-0.1 -3,-0.2 -1,-0.0 -0.123 22.1-159.4 -41.2 101.1 -11.9 1.6 -11.1 73 73 A P 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.062 360.0 360.0 -73.7-170.7 -13.3 4.5 -13.2 74 74 A G 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.699 360.0 360.0 110.4 360.0 -15.2 4.0 -16.5 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 0 146 0, 0.0 2,-0.3 0, 0.0 9,-0.0 0.000 360.0 360.0 360.0 46.8 -12.1 -4.0 3.4 77 2 B R - 0 0 93 9,-0.1 2,-1.2 -38,-0.0 9,-0.4 -0.996 360.0-132.9-153.6 151.5 -9.0 -3.6 1.3 78 3 B Y + 0 0 39 -2,-0.3 5,-0.2 -72,-0.2 -72,-0.1 -0.463 57.1 166.4 -97.3 58.4 -7.3 -1.2 -1.1 79 4 B Y > - 0 0 0 -2,-1.2 3,-0.8 3,-0.2 2,-0.4 0.119 55.6 -82.7 -65.6-173.3 -6.6 -4.3 -3.2 80 5 B E T 3 S+ 0 0 75 -42,-0.9 -10,-0.1 1,-0.2 -1,-0.1 -0.067 125.5 28.2 -84.9 36.8 -5.5 -4.3 -6.8 81 6 B S T 3 S+ 0 0 37 1,-0.4 -1,-0.2 -2,-0.4 2,-0.2 0.226 115.5 40.0 176.8 35.9 -9.1 -3.9 -8.1 82 7 B S < - 0 0 17 -13,-1.3 -1,-0.4 -3,-0.8 -11,-0.2 -0.819 38.4-171.1 173.8 145.1 -11.3 -2.0 -5.5 83 8 B L + 0 0 34 -13,-0.4 -5,-0.1 -2,-0.2 -12,-0.1 -0.070 67.1 87.7-140.4 38.0 -11.3 0.9 -3.1 84 9 B K S S- 0 0 161 -7,-0.3 -6,-0.1 -14,-0.1 -1,-0.1 -0.176 99.8-104.7-130.3 43.8 -14.5 0.6 -1.1 85 10 B S - 0 0 72 -8,-0.2 -7,-0.1 1,-0.2 -2,-0.0 0.876 50.8-165.9 36.1 50.7 -13.6 -1.7 1.8 86 11 B Y - 0 0 48 -9,-0.4 -1,-0.2 1,-0.2 -9,-0.1 -0.520 13.9-162.0 -70.0 126.3 -15.5 -4.5 0.0 87 12 B P 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.973 360.0 360.0 -72.9 -58.1 -16.1 -7.4 2.4 88 13 B D 0 0 177 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.876 360.0 360.0 -81.2 360.0 -16.9 -10.1 -0.1