==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/PEPTIDE 05-APR-01 1HAJ . COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR T.SCHERF,R.KASHER,M.BALASS,M.FRIDKIN,S.FUCHS, . 87 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5619.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 41 47.1 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 . 26 29.9 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 . 7 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 4.6 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 . 1 1 0 1 1 0 0 0 1 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 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 I 0 0 67 0, 0.0 15,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-176.9 -16.0 4.6 1.1 2 2 A V E +A 15 0A 24 13,-0.3 62,-2.3 19,-0.1 63,-0.4 -0.975 360.0 178.1-123.5 130.0 -12.6 6.3 0.5 3 3 A a E -A 14 0A 3 11,-1.7 11,-1.4 -2,-0.4 2,-0.4 -0.821 30.9-103.9-125.9 165.7 -9.3 4.4 0.3 4 4 A H E -A 13 0A 30 -2,-0.3 39,-0.6 9,-0.2 2,-0.3 -0.739 34.7-166.0 -92.8 135.7 -5.7 5.2 -0.3 5 5 A T E -A 12 0A 40 7,-4.0 7,-1.4 -2,-0.4 38,-0.2 -0.875 22.9-172.9-121.5 154.7 -4.1 4.6 -3.7 6 6 A T + 0 0 3 36,-0.8 2,-0.5 -2,-0.3 5,-0.1 0.097 56.1 110.0-129.1 18.3 -0.5 4.5 -5.0 7 7 A A S S+ 0 0 79 5,-0.1 2,-0.2 35,-0.1 70,-0.1 -0.198 76.3 51.4 -90.2 43.4 -1.2 4.1 -8.7 8 8 A T S S- 0 0 48 -2,-0.5 3,-0.0 1,-0.2 0, 0.0 -0.833 102.7 -80.9-154.4-169.1 0.0 7.6 -9.5 9 9 A S S S+ 0 0 68 -2,-0.2 2,-0.2 1,-0.1 -1,-0.2 0.997 114.7 26.6 -69.2 -65.3 3.0 9.9 -8.9 10 10 A P S S- 0 0 80 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.613 95.6-104.3 -94.3 155.8 1.9 11.0 -5.3 11 11 A I + 0 0 47 72,-0.2 2,-0.2 -2,-0.2 -5,-0.2 -0.668 51.4 158.5 -83.9 129.7 -0.2 8.8 -3.0 12 12 A S E -A 5 0A 59 -7,-1.4 -7,-4.0 -2,-0.4 2,-0.4 -0.701 33.0-119.9-135.2-173.2 -3.8 9.9 -2.7 13 13 A A E +A 4 0A 42 -9,-0.3 -9,-0.2 -2,-0.2 2,-0.2 -0.993 25.8 176.0-140.9 131.5 -7.2 8.6 -1.7 14 14 A V E -A 3 0A 100 -11,-1.4 -11,-1.7 -2,-0.4 2,-0.6 -0.543 37.0 -93.5-119.9-172.8 -10.5 8.4 -3.7 15 15 A T E -A 2 0A 86 -13,-0.2 -13,-0.3 -2,-0.2 6,-0.0 -0.921 36.8-130.1-111.3 111.0 -14.0 7.1 -3.3 16 16 A b - 0 0 9 -15,-1.2 3,-0.2 -2,-0.6 29,-0.0 -0.365 26.9-130.2 -60.2 128.8 -14.5 3.5 -4.6 17 17 A P > - 0 0 84 0, 0.0 2,-1.9 0, 0.0 3,-1.8 -0.109 52.7 -50.7 -73.1 175.7 -17.6 3.4 -6.9 18 18 A P T 3 S+ 0 0 145 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.199 130.4 53.2 -49.7 79.0 -20.5 0.8 -6.6 19 19 A G T 3 S+ 0 0 57 -2,-1.9 2,-0.4 1,-0.3 -3,-0.0 0.165 97.5 52.5-177.4 -41.6 -18.1 -2.2 -6.5 20 20 A E < + 0 0 72 -3,-1.8 -1,-0.3 1,-0.1 26,-0.3 -0.953 37.8 160.9-120.9 136.6 -15.5 -1.8 -3.8 21 21 A N + 0 0 109 24,-0.8 2,-0.2 -2,-0.4 25,-0.2 0.495 62.8 67.0-123.4 -17.7 -16.1 -1.1 -0.2 22 22 A L E -B 45 0B 36 23,-2.9 23,-4.0 39,-0.1 2,-0.2 -0.693 68.2-139.2-107.3 161.5 -12.8 -2.3 1.3 23 23 A a E -BC 44 60B 0 37,-1.8 37,-1.4 21,-0.3 2,-0.3 -0.668 13.1-153.3-112.8 169.3 -9.2 -1.0 1.0 24 24 A Y E -BC 43 59B 58 19,-2.5 19,-1.5 -20,-0.3 2,-0.4 -0.999 12.5-168.6-149.5 146.2 -5.9 -2.8 0.6 25 25 A R E -BC 42 58B 47 33,-1.5 33,-3.2 -2,-0.3 2,-0.3 -0.963 17.5-152.8-135.2 112.7 -2.2 -2.3 1.3 26 26 A K E -BC 41 57B 30 15,-0.5 15,-2.2 -2,-0.4 2,-0.3 -0.638 14.0-178.7 -89.8 145.8 0.3 -4.7 -0.2 27 27 A M E +BC 40 56B 21 29,-2.9 29,-1.9 -2,-0.3 2,-0.2 -0.993 14.2 146.0-146.4 136.1 3.7 -5.4 1.4 28 28 A W E -B 39 0B 56 11,-0.8 11,-3.8 -2,-0.3 2,-0.6 -0.809 50.1-105.4-170.4 122.8 6.6 -7.6 0.4 29 29 A c E -B 38 0B 51 9,-0.4 9,-0.4 -2,-0.2 4,-0.2 -0.364 32.6-150.7 -58.4 110.0 10.4 -7.1 0.9 30 30 A D E -B 37 0B 24 7,-3.7 2,-4.1 -2,-0.6 7,-0.8 -0.516 56.4 -65.2 -76.5 147.7 11.9 -6.2 -2.4 31 31 A A S S+ 0 0 107 1,-0.3 -1,-0.2 -2,-0.1 5,-0.1 0.106 136.6 62.5 -35.6 58.2 15.5 -7.4 -2.6 32 32 A F + 0 0 102 -2,-4.1 -1,-0.3 3,-0.1 -2,-0.2 0.153 50.6 149.9-172.5 23.8 16.3 -5.0 0.2 33 33 A c S S+ 0 0 85 1,-0.2 5,-0.2 4,-0.2 -2,-0.1 0.760 84.2 50.9 -39.4 -26.7 14.2 -6.2 3.2 34 34 A S S S+ 0 0 131 3,-0.1 -1,-0.2 -5,-0.1 -3,-0.1 0.970 133.6 5.0 -76.5 -57.8 17.1 -4.7 5.2 35 35 A S S S+ 0 0 85 -3,-0.1 -3,-0.1 2,-0.0 -2,-0.1 0.893 149.6 4.7 -90.0 -80.4 17.2 -1.2 3.5 36 36 A R S S+ 0 0 106 -5,-0.1 2,-0.3 1,-0.1 45,-0.2 0.966 91.1 136.7 -69.4 -81.6 14.2 -1.0 1.1 37 37 A G E +B 30 0B 0 -7,-0.8 -7,-3.7 43,-0.1 -4,-0.2 -0.563 46.0 51.2 80.4-140.2 12.4 -4.2 1.7 38 38 A K E S-B 29 0B 73 -9,-0.4 42,-2.2 -2,-0.3 -9,-0.4 -0.168 77.2-141.6 -45.2 105.3 8.7 -4.5 2.0 39 39 A V E -BD 28 79B 1 -11,-3.8 -11,-0.8 40,-0.3 2,-0.5 -0.482 14.3-135.7 -70.5 137.3 7.4 -2.7 -1.0 40 40 A V E +BD 27 78B 0 38,-3.8 38,-1.7 -13,-0.2 2,-0.3 -0.881 27.0 174.4-104.7 125.1 4.3 -0.7 -0.2 41 41 A E E -B 26 0B 41 -15,-2.2 -15,-0.5 -2,-0.5 2,-0.3 -0.793 9.3-160.9-121.7 163.7 1.2 -0.8 -2.5 42 42 A L E +B 25 0B 4 -2,-0.3 -36,-0.8 -17,-0.2 2,-0.3 -0.990 22.6 123.7-146.7 153.8 -2.3 0.7 -2.2 43 43 A G E -B 24 0B 4 -19,-1.5 -19,-2.5 -39,-0.6 -39,-0.2 -0.888 46.9 -93.3 166.7 163.6 -5.7 0.2 -3.7 44 44 A b E +B 23 0B 24 -2,-0.3 -21,-0.3 -21,-0.3 2,-0.3 -0.580 39.7 167.7 -95.8 159.8 -9.4 -0.4 -3.1 45 45 A A E -B 22 0B 20 -23,-4.0 -23,-2.9 -2,-0.2 -24,-0.8 -0.970 38.5-136.6-160.8 171.0 -11.2 -3.8 -3.2 46 46 A A S S+ 0 0 55 -2,-0.3 2,-0.2 -26,-0.3 -23,-0.1 0.672 87.9 35.3-107.3 -27.5 -14.4 -5.6 -2.3 47 47 A T S S- 0 0 108 -25,-0.1 -25,-0.0 -26,-0.0 -26,-0.0 -0.570 73.9-124.0-118.2-177.5 -13.0 -8.8 -0.8 48 48 A d - 0 0 81 -2,-0.2 11,-0.0 11,-0.1 -24,-0.0 -0.764 29.8-172.3-134.6 88.5 -9.9 -9.7 1.4 49 49 A P - 0 0 76 0, 0.0 2,-0.3 0, 0.0 8,-0.2 -0.184 10.2-141.5 -74.2 170.1 -7.7 -12.4 -0.1 50 50 A S + 0 0 116 6,-0.1 2,-0.3 8,-0.1 6,-0.1 -0.944 23.2 160.0-134.3 155.0 -4.8 -14.1 1.6 51 51 A K - 0 0 99 -2,-0.3 6,-0.1 6,-0.1 5,-0.0 -0.933 45.3 -57.8-159.3 179.7 -1.3 -15.3 0.5 52 52 A K > - 0 0 155 -2,-0.3 3,-3.9 1,-0.1 0, 0.0 -0.406 54.7-107.5 -69.9 143.6 2.2 -16.3 1.7 53 53 A P G > S+ 0 0 92 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.765 116.1 76.5 -40.3 -31.4 4.2 -13.7 3.7 54 54 A Y G 3 S+ 0 0 151 1,-0.3 2,-0.2 -26,-0.1 -2,-0.0 0.804 116.0 14.0 -52.4 -29.0 6.3 -13.3 0.5 55 55 A E G < S+ 0 0 55 -3,-3.9 2,-0.3 -27,-0.1 -1,-0.3 -0.734 84.4 161.4-152.2 95.0 3.4 -11.3 -0.8 56 56 A E E < -C 27 0B 101 -29,-1.9 -29,-2.9 -3,-0.5 2,-0.4 -0.843 19.8-159.1-118.1 155.7 0.7 -10.1 1.7 57 57 A V E -C 26 0B 26 -2,-0.3 2,-0.7 -31,-0.3 -31,-0.3 -0.992 13.6-139.3-136.8 127.4 -2.0 -7.5 1.5 58 58 A T E -C 25 0B 62 -33,-3.2 -33,-1.5 -2,-0.4 2,-0.4 -0.765 22.2-167.2 -89.7 116.9 -3.8 -5.8 4.4 59 59 A d E -C 24 0B 34 -2,-0.7 2,-0.3 -35,-0.2 -35,-0.2 -0.852 7.1-179.5-106.4 138.9 -7.5 -5.3 3.7 60 60 A e E -C 23 0B 29 -37,-1.4 -37,-1.8 -2,-0.4 6,-0.1 -0.882 31.0-141.4-132.8 164.3 -9.8 -3.2 5.8 61 61 A S S S+ 0 0 89 -2,-0.3 2,-0.2 -39,-0.2 -39,-0.1 -0.075 76.3 77.8-115.7 31.7 -13.5 -2.2 5.9 62 62 A T S S- 0 0 83 -61,-0.0 3,-0.5 -39,-0.0 2,-0.3 -0.652 84.2 -83.9-127.6-175.4 -13.0 1.5 6.9 63 63 A D S S- 0 0 56 1,-0.2 -60,-0.2 -2,-0.2 -2,-0.1 -0.655 104.2 -2.5 -94.7 151.4 -12.0 4.8 5.4 64 64 A K S S+ 0 0 120 -62,-2.3 -1,-0.2 -2,-0.3 -61,-0.1 0.803 93.5 131.2 38.9 34.6 -8.4 5.9 4.9 65 65 A e + 0 0 31 -3,-0.5 -1,-0.2 -63,-0.4 -2,-0.1 0.495 55.1 63.5 -91.4 -8.2 -7.6 2.7 6.7 66 66 A N S S+ 0 0 1 -4,-0.1 -1,-0.2 -42,-0.1 -23,-0.2 -0.348 72.0 140.7-114.9 52.7 -5.0 1.6 4.1 67 67 A P - 0 0 46 0, 0.0 -42,-0.0 0, 0.0 -2,-0.0 -0.404 62.8 -71.3 -88.8 168.4 -2.3 4.3 4.4 68 68 A H > - 0 0 9 1,-0.1 3,-1.0 -2,-0.1 15,-0.1 -0.274 36.7-134.8 -57.9 140.3 1.5 3.8 4.3 69 69 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 11,-0.1 0.777 108.3 41.6 -68.3 -26.5 2.9 2.1 7.4 70 70 A K T 3 S+ 0 0 92 12,-0.1 2,-0.2 2,-0.1 13,-0.2 0.246 83.8 136.5-103.6 10.7 5.7 4.6 7.7 71 71 A Q < - 0 0 84 -3,-1.0 11,-0.0 1,-0.1 0, 0.0 -0.415 65.1-112.6 -62.7 125.1 3.5 7.6 6.8 72 72 A R - 0 0 184 -2,-0.2 2,-0.2 1,-0.1 -1,-0.1 -0.451 33.8-136.7 -62.7 110.5 4.3 10.5 9.2 73 73 A P 0 0 129 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.471 360.0 360.0 -72.4 137.9 1.1 10.9 11.4 74 74 A G 0 0 139 -2,-0.2 -2,-0.1 0, 0.0 0, 0.0 -0.410 360.0 360.0 106.4 360.0 -0.1 14.4 12.0 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 75 B W 0 0 149 0, 0.0 2,-0.2 0, 0.0 -68,-0.1 0.000 360.0 360.0 360.0 173.2 5.8 2.5 -10.1 77 76 B R B -E 86 0C 70 9,-2.3 9,-2.1 -70,-0.1 2,-0.3 -0.747 360.0 -95.9-147.5-166.8 5.2 2.1 -6.4 78 77 B Y E -D 40 0B 2 -38,-1.7 -38,-3.8 -2,-0.2 2,-0.2 -0.919 23.8-134.1-125.3 152.9 6.7 2.9 -3.0 79 78 B Y E -D 39 0B 12 5,-0.5 3,-0.4 -2,-0.3 -40,-0.3 -0.602 28.8-111.7-100.1 162.4 8.8 0.9 -0.5 80 79 B E S S+ 0 0 48 -42,-2.2 -41,-0.1 1,-0.2 -43,-0.1 0.786 109.6 74.6 -62.0 -27.5 8.4 0.6 3.2 81 80 B S S S- 0 0 43 -45,-0.2 2,-0.3 -43,-0.1 -1,-0.2 0.942 113.0 -10.3 -50.2 -58.1 11.6 2.6 3.6 82 81 B S - 0 0 43 -3,-0.4 -3,-0.3 2,-0.2 -1,-0.1 -0.879 61.7-113.0-139.9 172.0 10.0 6.0 2.7 83 82 B L S S+ 0 0 40 -2,-0.3 -72,-0.2 -13,-0.2 -3,-0.1 0.365 79.5 116.9 -87.0 4.1 6.8 7.5 1.2 84 83 B E S S- 0 0 128 1,-0.1 -5,-0.5 -5,-0.1 -2,-0.2 -0.337 74.3 -97.6 -72.0 155.5 8.8 8.5 -1.9 85 84 B P - 0 0 62 0, 0.0 -7,-0.2 0, 0.0 -1,-0.1 -0.333 34.4-159.2 -72.0 153.2 7.9 7.1 -5.3 86 85 B Y B -E 77 0C 53 -9,-2.1 -9,-2.3 -2,-0.0 0, 0.0 -0.914 11.5-133.6-142.2 113.3 9.9 4.2 -6.7 87 86 B P 0 0 90 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.218 360.0 360.0 -61.8 151.3 10.2 3.3 -10.4 88 87 B D 0 0 164 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.063 360.0 360.0 -92.4 360.0 9.8 -0.4 -11.4