==== 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 1HAA . 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) . 5804.0 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 . 1 1.1 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 . 6 6.9 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 . 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 71 0, 0.0 15,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-177.3 -15.9 4.6 1.0 2 2 A V E +A 15 0A 35 13,-0.3 62,-2.3 19,-0.1 63,-0.3 -0.980 360.0 178.4-125.4 131.6 -12.5 6.1 0.5 3 3 A a E -A 14 0A 3 11,-1.8 11,-1.4 -2,-0.4 2,-0.4 -0.808 30.7-103.8-126.0 167.4 -9.2 4.3 0.4 4 4 A H E -A 13 0A 32 -2,-0.3 2,-0.3 9,-0.2 20,-0.3 -0.756 34.7-165.6 -94.7 136.6 -5.5 5.2 -0.1 5 5 A T E -A 12 0A 39 7,-4.1 7,-1.4 -2,-0.4 38,-0.2 -0.881 23.6-175.0-122.3 154.9 -3.9 4.5 -3.5 6 6 A T + 0 0 1 36,-1.3 37,-0.1 -2,-0.3 5,-0.1 0.077 64.7 95.5-131.1 19.1 -0.3 4.4 -4.6 7 7 A A S S+ 0 0 69 35,-0.2 4,-0.1 5,-0.1 36,-0.0 0.839 75.4 66.9 -80.3 -35.3 -0.8 3.9 -8.4 8 8 A T S S- 0 0 55 2,-0.2 3,-0.0 4,-0.1 4,-0.0 0.093 106.5 -89.2 -69.8-168.5 -0.6 7.6 -9.3 9 9 A S S S+ 0 0 73 76,-0.1 2,-0.1 2,-0.0 -1,-0.0 0.996 112.2 25.1 -69.2 -68.3 2.6 9.6 -9.0 10 10 A P S S- 0 0 76 0, 0.0 2,-0.4 0, 0.0 -2,-0.2 -0.397 100.0 -94.5 -87.3 169.6 2.1 10.7 -5.3 11 11 A I + 0 0 42 72,-0.2 2,-0.2 -2,-0.1 -5,-0.2 -0.732 56.4 150.3 -90.4 131.6 -0.0 8.8 -2.8 12 12 A S E -A 5 0A 59 -7,-1.4 -7,-4.1 -2,-0.4 2,-0.4 -0.791 36.5-118.0-143.2-175.1 -3.6 9.9 -2.4 13 13 A A E +A 4 0A 47 -9,-0.3 -9,-0.2 -2,-0.2 2,-0.2 -0.998 27.0 174.0-138.7 133.9 -7.1 8.6 -1.5 14 14 A V E -A 3 0A 103 -11,-1.4 -11,-1.8 -2,-0.4 2,-0.7 -0.610 38.9 -89.7-124.2-174.2 -10.3 8.4 -3.6 15 15 A T E -A 2 0A 86 -13,-0.2 -13,-0.3 -2,-0.2 6,-0.0 -0.896 40.7-127.1-106.1 111.7 -13.8 7.0 -3.3 16 16 A b - 0 0 9 -15,-1.2 3,-0.1 -2,-0.7 7,-0.0 -0.297 29.8-117.1 -56.9 133.5 -14.1 3.5 -4.6 17 17 A P > - 0 0 81 0, 0.0 2,-3.4 0, 0.0 3,-1.5 -0.004 53.1 -61.4 -63.8 175.5 -17.0 3.2 -7.2 18 18 A P T 3 S+ 0 0 145 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.266 129.9 55.4 -60.9 68.9 -20.1 1.0 -6.7 19 19 A G T 3 S+ 0 0 53 -2,-3.4 2,-0.4 1,-0.4 -3,-0.0 0.288 94.8 55.4-164.6 -41.1 -18.0 -2.1 -6.5 20 20 A E < + 0 0 58 -3,-1.5 -1,-0.4 1,-0.1 26,-0.3 -0.919 37.9 160.6-114.8 136.7 -15.3 -1.9 -3.8 21 21 A N + 0 0 109 24,-0.6 2,-0.2 -2,-0.4 25,-0.2 0.505 62.0 67.5-123.2 -18.8 -15.9 -1.1 -0.1 22 22 A L E -B 45 0B 33 23,-2.4 23,-3.9 39,-0.1 2,-0.2 -0.677 68.5-139.1-105.6 161.4 -12.7 -2.4 1.4 23 23 A a E -BC 44 60B 0 37,-1.9 37,-1.5 21,-0.3 2,-0.3 -0.665 12.0-149.4-112.6 169.4 -9.1 -1.2 1.1 24 24 A Y E -BC 43 59B 70 19,-2.7 19,-1.6 -20,-0.3 2,-0.4 -1.000 10.7-168.1-145.2 146.4 -5.8 -3.0 0.7 25 25 A R E -BC 42 58B 49 33,-1.3 33,-2.7 -2,-0.3 2,-0.3 -0.944 14.7-157.5-135.2 109.9 -2.2 -2.6 1.7 26 26 A K E -BC 41 57B 36 15,-0.7 15,-2.0 -2,-0.4 2,-0.3 -0.635 11.4-177.4 -89.9 146.5 0.5 -4.9 0.2 27 27 A M E +BC 40 56B 50 29,-2.4 29,-1.3 -2,-0.3 2,-0.2 -0.982 16.6 141.3-147.5 132.6 3.8 -5.5 1.8 28 28 A W E -B 39 0B 84 11,-0.8 11,-3.9 -2,-0.3 2,-0.4 -0.797 52.9-103.1-170.6 121.2 6.9 -7.5 0.8 29 29 A c E -B 38 0B 46 9,-0.4 9,-0.4 -2,-0.2 4,-0.2 -0.309 33.1-143.6 -55.0 113.2 10.6 -6.7 1.2 30 30 A D E -B 37 0B 18 7,-3.7 2,-4.6 -2,-0.4 7,-0.9 -0.491 55.2 -67.5 -73.6 145.4 12.0 -5.6 -2.1 31 31 A A S S+ 0 0 105 1,-0.3 -1,-0.2 -2,-0.1 5,-0.1 0.090 135.5 60.9 -36.1 56.6 15.6 -6.9 -2.5 32 32 A F > + 0 0 99 -2,-4.6 3,-0.8 3,-0.1 -1,-0.3 0.105 51.9 153.0-172.9 29.1 16.6 -4.5 0.3 33 33 A c T 3 S+ 0 0 79 1,-0.3 5,-0.2 -4,-0.2 -2,-0.1 0.744 83.0 53.0 -41.2 -24.9 14.6 -5.7 3.4 34 34 A S T 3 S+ 0 0 125 3,-0.1 -1,-0.3 -5,-0.1 -3,-0.1 0.935 133.0 5.5 -77.2 -48.7 17.6 -4.2 5.3 35 35 A S S < S+ 0 0 76 -3,-0.8 -2,-0.1 2,-0.0 -3,-0.1 0.841 148.9 7.1 -97.1 -79.7 17.4 -0.8 3.6 36 36 A R S S+ 0 0 102 1,-0.1 45,-0.3 -5,-0.1 2,-0.3 0.967 89.9 140.5 -69.1 -82.5 14.4 -0.6 1.3 37 37 A G E +B 30 0B 1 -7,-0.9 -7,-3.7 43,-0.1 -4,-0.2 -0.567 42.0 51.1 84.2-146.8 12.5 -3.8 2.1 38 38 A K E S-B 29 0B 80 -9,-0.4 42,-2.0 -2,-0.3 -9,-0.4 -0.077 75.6-139.3 -39.6 107.0 8.8 -4.2 2.4 39 39 A V E -BD 28 79B 0 -11,-3.9 -11,-0.8 40,-0.3 2,-0.6 -0.509 15.2-139.3 -71.0 134.1 7.3 -2.7 -0.7 40 40 A V E -BD 27 78B 0 38,-3.9 38,-1.7 -2,-0.2 2,-0.3 -0.889 22.4-178.9-105.3 121.5 4.2 -0.8 0.1 41 41 A E E -B 26 0B 46 -15,-2.0 -15,-0.7 -2,-0.6 2,-0.4 -0.810 6.2-162.6-114.7 155.0 1.2 -1.0 -2.2 42 42 A L E +B 25 0B 4 -2,-0.3 -36,-1.3 -17,-0.2 2,-0.3 -1.000 24.9 120.0-141.7 139.3 -2.2 0.8 -1.9 43 43 A G E -B 24 0B 3 -19,-1.6 -19,-2.7 -2,-0.4 -39,-0.2 -0.957 48.9 -94.7 177.2 166.3 -5.6 0.2 -3.5 44 44 A b E +B 23 0B 29 -2,-0.3 2,-0.3 -21,-0.3 -21,-0.3 -0.548 35.3 177.9 -95.1 162.1 -9.3 -0.5 -3.0 45 45 A A E -B 22 0B 20 -23,-3.9 -23,-2.4 -2,-0.2 -24,-0.6 -0.982 34.9-137.0-162.0 151.6 -11.0 -3.9 -3.1 46 46 A A S S+ 0 0 49 -2,-0.3 2,-0.3 -26,-0.3 -1,-0.1 0.857 90.0 2.8 -79.0 -37.9 -14.4 -5.5 -2.6 47 47 A T S S- 0 0 104 -25,-0.1 -1,-0.1 -26,-0.1 13,-0.1 -0.843 79.7 -96.8-140.3 176.4 -13.2 -8.4 -0.6 48 48 A d - 0 0 72 -2,-0.3 3,-0.1 11,-0.1 -24,-0.0 -0.796 44.7-167.5-102.9 92.8 -10.0 -9.8 0.9 49 49 A P - 0 0 91 0, 0.0 8,-0.1 0, 0.0 10,-0.1 0.019 34.3 -68.4 -68.0-179.4 -8.6 -12.5 -1.6 50 50 A S - 0 0 114 6,-0.1 2,-0.3 1,-0.0 7,-0.1 0.160 48.8-155.1 -58.9-175.0 -5.9 -15.0 -0.8 51 51 A K - 0 0 114 5,-0.1 5,-0.2 -3,-0.1 -1,-0.0 -0.885 12.7-122.7-169.8 135.7 -2.2 -14.0 -0.2 52 52 A K - 0 0 142 3,-1.1 5,-0.0 -2,-0.3 0, 0.0 -0.478 35.1-108.2 -81.2 152.6 1.2 -15.6 -0.5 53 53 A P S S+ 0 0 122 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.788 119.3 31.1 -48.1 -30.5 3.6 -15.9 2.5 54 54 A Y S S+ 0 0 200 1,-0.2 2,-1.9 -26,-0.1 -27,-0.2 0.902 118.5 46.3 -91.9 -75.7 5.7 -13.2 0.7 55 55 A E S S+ 0 0 66 -27,-0.1 -3,-1.1 -29,-0.1 2,-0.3 -0.508 81.0 167.8 -73.3 83.5 3.4 -10.9 -1.3 56 56 A E E -C 27 0B 77 -2,-1.9 -29,-2.4 -29,-1.3 2,-0.4 -0.693 21.8-158.6-100.7 153.8 0.7 -10.3 1.4 57 57 A V E -C 26 0B 26 -2,-0.3 2,-0.7 -31,-0.2 -31,-0.3 -0.984 8.5-146.6-135.9 124.1 -2.0 -7.8 1.4 58 58 A T E -C 25 0B 69 -33,-2.7 -33,-1.3 -2,-0.4 2,-0.4 -0.798 17.9-164.0 -93.3 115.6 -3.9 -6.5 4.4 59 59 A d E -C 24 0B 33 -2,-0.7 2,-0.3 -35,-0.2 -35,-0.2 -0.812 8.1-176.5-101.3 138.3 -7.6 -5.7 3.6 60 60 A e E -C 23 0B 34 -37,-1.5 -37,-1.9 -2,-0.4 2,-0.2 -0.875 29.1-135.0-130.5 162.9 -9.7 -3.6 5.9 61 61 A S S S+ 0 0 86 -2,-0.3 2,-0.3 -39,-0.2 -39,-0.1 -0.415 74.1 79.1-114.9 55.6 -13.4 -2.4 6.0 62 62 A T S > S- 0 0 82 -2,-0.2 3,-1.0 -60,-0.0 4,-0.1 -0.977 83.1 -85.3-153.8 163.0 -13.0 1.3 6.9 63 63 A D T 3 S- 0 0 59 -2,-0.3 -60,-0.2 1,-0.3 -2,-0.1 -0.371 108.4 -1.0 -71.6 151.9 -12.1 4.6 5.3 64 64 A K T 3 S+ 0 0 141 -62,-2.3 -1,-0.3 1,-0.2 -61,-0.2 0.815 92.2 135.8 34.9 41.4 -8.4 5.6 5.0 65 65 A e < + 0 0 28 -3,-1.0 -1,-0.2 -63,-0.3 -2,-0.1 0.552 55.6 62.6 -90.9 -12.3 -7.7 2.3 6.7 66 66 A N S S+ 0 0 1 -4,-0.1 -1,-0.2 -42,-0.1 -42,-0.1 -0.426 71.2 152.4-113.2 57.9 -4.9 1.3 4.3 67 67 A P - 0 0 43 0, 0.0 -2,-0.0 0, 0.0 -42,-0.0 -0.439 56.7 -78.6 -84.3 160.1 -2.2 4.1 5.0 68 68 A H > - 0 0 7 1,-0.2 3,-2.2 -2,-0.1 15,-0.0 -0.304 35.9-128.8 -57.4 134.3 1.5 3.7 4.6 69 69 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.2 0, 0.0 11,-0.1 0.778 113.4 31.0 -55.5 -26.6 3.1 1.8 7.5 70 70 A K T 3 S+ 0 0 147 12,-0.2 2,-0.1 2,-0.1 -2,-0.1 0.003 89.6 145.0-120.5 25.6 5.6 4.7 7.7 71 71 A Q < - 0 0 80 -3,-2.2 9,-0.0 1,-0.1 12,-0.0 -0.409 57.9-105.1 -68.0 139.9 3.3 7.5 6.5 72 72 A R - 0 0 195 -2,-0.1 -1,-0.1 1,-0.1 -4,-0.1 -0.472 37.5-128.0 -67.9 129.2 3.8 10.9 8.1 73 73 A P 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 -0.247 360.0 360.0 -74.0 164.9 1.0 11.8 10.6 74 74 A G 0 0 154 -2,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.477 360.0 360.0 140.7 360.0 -1.0 15.0 10.5 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 75 B W 0 0 149 0, 0.0 2,-0.2 0, 0.0 -70,-0.1 0.000 360.0 360.0 360.0 158.1 5.4 1.6 -9.8 77 76 B R B -E 86 0C 35 9,-2.3 9,-2.6 -36,-0.1 2,-0.3 -0.780 360.0 -90.9-150.0-167.5 4.9 1.7 -6.1 78 77 B Y E -D 40 0B 1 -38,-1.7 -38,-3.9 -2,-0.2 2,-0.2 -0.871 27.1-131.1-119.7 154.5 6.5 2.8 -2.8 79 78 B Y E > -D 39 0B 26 5,-0.5 3,-1.1 -2,-0.3 -40,-0.3 -0.578 23.2-118.6 -98.1 162.6 8.8 1.0 -0.4 80 79 B E T 3 S+ 0 0 59 -42,-2.0 -41,-0.1 1,-0.2 -43,-0.1 0.785 110.3 67.8 -70.1 -27.9 8.4 0.9 3.4 81 80 B S T 3 S+ 0 0 49 -45,-0.3 2,-0.3 -43,-0.1 -1,-0.2 0.630 116.4 6.2 -67.3 -13.9 11.7 2.6 3.9 82 81 B S < - 0 0 39 -3,-1.1 -12,-0.2 2,-0.1 -11,-0.0 -0.925 61.0-125.0-156.0 179.9 10.2 5.8 2.4 83 82 B L S S+ 0 0 47 -2,-0.3 -72,-0.2 -5,-0.1 -3,-0.1 0.275 74.3 107.3-115.6 5.3 7.0 7.5 1.1 84 83 B E S S- 0 0 126 1,-0.1 -5,-0.5 -5,-0.1 -2,-0.1 -0.458 79.1 -91.7 -84.9 159.5 8.4 8.5 -2.3 85 84 B P - 0 0 57 0, 0.0 -7,-0.2 0, 0.0 -1,-0.1 -0.402 36.6-162.8 -70.7 143.2 7.4 6.8 -5.7 86 85 B Y B -E 77 0C 53 -9,-2.6 -9,-2.3 -2,-0.1 2,-0.0 -0.887 3.5-163.0-134.9 104.6 9.5 3.9 -6.8 87 86 B P 0 0 93 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.190 360.0 360.0 -77.6 173.3 9.4 2.7 -10.5 88 87 B D 0 0 170 -2,-0.0 0, 0.0 -12,-0.0 0, 0.0 0.380 360.0 360.0-149.3 360.0 10.6 -0.7 -11.8