==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER RECEPTOR, TOXIN 06-MAR-02 1L4W . COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR A.O.SAMSON,T.SCHERF,E.RODRIGUEZ,M.EISENSTEIN,J.ANGLISTER . 99 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6645.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 52 52.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 30.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.0 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 1.0 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 . 12 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 2 0 2 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 . 2 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 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,-1.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 168.0 -10.9 12.8 3.7 2 2 A V E -A 15 0A 42 13,-0.2 63,-0.4 21,-0.0 62,-0.3 -0.558 360.0-176.9 -97.7 163.9 -7.5 11.4 4.7 3 3 A a E -A 14 0A 1 11,-0.6 11,-2.0 60,-0.2 2,-0.2 -0.974 18.2-137.3-164.5 149.7 -5.8 8.5 3.1 4 4 A H E +A 13 0A 40 -2,-0.3 9,-0.3 9,-0.3 2,-0.3 -0.447 22.0 177.1 -98.8 174.8 -2.7 6.2 3.3 5 5 A T E -A 12 0A 28 7,-2.3 7,-3.0 -2,-0.2 2,-0.6 -0.966 29.9-124.0-172.0 161.2 -0.5 4.9 0.6 6 6 A T E S+A 11 0A 14 36,-1.2 77,-0.8 -2,-0.3 5,-0.1 -0.904 73.5 84.9-119.2 98.9 2.6 2.9 -0.1 7 7 A A + 0 0 12 -2,-0.6 75,-3.6 3,-0.5 89,-0.3 0.397 66.9 61.2-159.5 -46.5 5.2 4.8 -2.1 8 8 A T S S- 0 0 42 73,-0.4 88,-0.6 2,-0.3 74,-0.1 0.371 105.8 -61.7 -76.1-145.2 7.7 7.1 -0.3 9 9 A S S S+ 0 0 58 86,-0.1 87,-0.1 2,-0.1 3,-0.1 0.999 121.7 5.8 -67.2 -65.0 10.3 6.2 2.3 10 10 A P S S- 0 0 76 0, 0.0 -3,-0.5 0, 0.0 -2,-0.3 -0.224 120.2 -45.7 -98.8-165.5 7.8 4.9 4.9 11 11 A I E -A 6 0A 72 -5,-0.1 2,-0.2 -4,-0.1 -5,-0.2 -0.402 65.4-134.1 -63.9 136.6 4.0 4.5 4.4 12 12 A S E -A 5 0A 5 -7,-3.0 -7,-2.3 -4,-0.1 2,-0.3 -0.653 21.2-172.1 -95.6 151.9 2.6 7.6 2.8 13 13 A A E +A 4 0A 56 -9,-0.3 2,-0.3 -2,-0.2 -9,-0.3 -0.905 14.8 150.6-149.0 116.9 -0.5 9.5 3.9 14 14 A V E -A 3 0A 78 -11,-2.0 -11,-0.6 -2,-0.3 2,-0.3 -0.925 41.3-106.6-140.6 165.0 -2.3 12.3 2.2 15 15 A T E -A 2 0A 82 -2,-0.3 -13,-0.2 -13,-0.2 29,-0.0 -0.746 28.4-127.3 -95.7 140.6 -5.8 13.8 1.8 16 16 A b - 0 0 11 -15,-1.3 29,-0.0 -2,-0.3 -1,-0.0 -0.775 20.2-170.7 -90.7 106.5 -7.8 13.4 -1.4 17 17 A P + 0 0 123 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.909 66.0 58.7 -62.4 -47.1 -9.0 16.9 -2.6 18 18 A P S S- 0 0 61 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 0.154 110.2 -80.1 -71.4-166.4 -11.3 15.7 -5.4 19 19 A G S S+ 0 0 66 1,-0.1 2,-1.4 2,-0.1 3,-0.2 0.793 110.0 87.8 -69.1 -28.0 -14.3 13.4 -5.2 20 20 A E + 0 0 92 1,-0.2 26,-0.2 24,-0.1 -1,-0.1 -0.587 42.7 134.3 -76.0 94.2 -12.1 10.3 -5.1 21 21 A N + 0 0 34 -2,-1.4 2,-0.2 24,-0.1 -1,-0.2 0.316 29.0 123.7-121.2 2.0 -11.4 10.0 -1.4 22 22 A L E -B 45 0B 51 23,-1.7 23,-3.0 -3,-0.2 2,-0.7 -0.477 55.0-141.0 -70.0 133.2 -11.9 6.3 -1.0 23 23 A a E -BC 44 60B 0 37,-2.8 37,-1.4 21,-0.2 2,-0.3 -0.852 19.0-162.7 -99.3 111.4 -9.0 4.4 0.4 24 24 A Y E -BC 43 59B 65 19,-1.7 19,-1.7 -2,-0.7 2,-0.6 -0.680 13.2-149.9 -96.3 149.9 -8.5 1.0 -1.2 25 25 A R E -BC 42 58B 17 33,-0.6 33,-0.9 -2,-0.3 2,-0.2 -0.787 20.0-171.2-118.6 83.2 -6.5 -1.8 0.1 26 26 A K E +BC 41 57B 34 15,-1.8 15,-2.1 -2,-0.6 2,-0.3 -0.552 10.7 167.3 -78.9 139.1 -5.1 -3.8 -2.8 27 27 A M E +BC 40 56B 37 29,-1.7 29,-2.6 -2,-0.2 13,-0.2 -0.929 5.4 150.7-156.7 130.0 -3.4 -7.1 -2.2 28 28 A W E -B 39 0B 61 11,-0.9 11,-0.9 -2,-0.3 2,-0.6 -0.501 50.5 -65.8-135.4-157.8 -2.2 -10.0 -4.3 29 29 A c E +B 38 0B 35 25,-0.3 2,-0.2 9,-0.3 9,-0.2 -0.906 47.6 157.1-110.5 120.8 0.5 -12.7 -4.3 30 30 A D E S-B 37 0B 69 7,-1.1 7,-1.5 -2,-0.6 -2,-0.0 -0.691 81.9 -32.1-140.9 83.4 4.1 -11.8 -4.6 31 31 A A B S+d 37 0B 13 5,-0.3 7,-0.2 -2,-0.2 -2,-0.1 -0.082 118.8 88.3 96.1 -30.4 6.4 -14.4 -3.1 32 32 A F S S+ 0 0 106 5,-1.6 6,-0.2 1,-0.2 -3,-0.1 0.909 100.2 40.8 -64.7 -31.6 4.1 -15.6 -0.3 33 33 A c S S+ 0 0 97 4,-0.3 -1,-0.2 0, 0.0 5,-0.1 0.852 136.1 22.0 -76.5 -35.3 2.9 -17.9 -3.1 34 34 A S S S- 0 0 110 3,-0.2 -2,-0.2 0, 0.0 -5,-0.0 0.902 134.4 -59.0 -92.6 -74.8 6.5 -18.3 -4.0 35 35 A S S S+ 0 0 101 2,-0.1 -3,-0.2 -4,-0.1 -4,-0.1 0.528 114.0 44.0-142.9 -52.1 8.7 -17.4 -1.0 36 36 A R S S- 0 0 147 1,-0.2 2,-0.3 53,-0.0 -5,-0.3 0.960 96.0 -74.3 -73.8 -90.7 8.4 -13.9 0.5 37 37 A G E -Bd 30 31B 0 -7,-1.5 -5,-1.6 51,-0.0 -7,-1.1 -0.947 45.0 -64.9-161.6-176.8 4.9 -12.5 0.9 38 38 A K E -BE 29 87B 91 49,-1.8 49,-2.4 -2,-0.3 -9,-0.3 -0.563 55.2-113.4 -81.0 145.0 1.6 -11.1 -0.5 39 39 A V E -BE 28 86B 2 -11,-0.9 -11,-0.9 47,-0.3 2,-0.4 -0.510 29.0-166.6 -81.8 149.7 1.8 -7.7 -2.1 40 40 A V E +BE 27 85B 1 45,-1.3 45,-1.7 -13,-0.2 2,-0.4 -0.974 9.2 177.9-140.5 123.9 0.1 -4.7 -0.6 41 41 A E E -B 26 0B 70 -15,-2.1 -15,-1.8 -2,-0.4 2,-0.4 -0.984 13.6-155.6-128.5 121.7 -0.6 -1.3 -2.2 42 42 A L E +B 25 0B 4 -2,-0.4 -36,-1.2 -17,-0.2 2,-0.3 -0.792 29.8 146.8 -96.1 134.0 -2.4 1.5 -0.3 43 43 A G E -B 24 0B 5 -19,-1.7 -19,-1.7 -2,-0.4 2,-0.5 -0.945 44.6-110.6-156.4 177.7 -4.2 4.2 -2.4 44 44 A b E +B 23 0B 43 -2,-0.3 -21,-0.2 -21,-0.2 2,-0.2 -0.973 40.7 159.9-122.0 119.5 -7.0 6.6 -2.9 45 45 A A E -B 22 0B 22 -23,-3.0 -23,-1.7 -2,-0.5 -24,-0.1 -0.737 36.5-152.3-129.5 178.6 -9.7 6.0 -5.6 46 46 A A S S+ 0 0 62 -26,-0.2 -25,-0.1 -2,-0.2 -1,-0.1 0.570 96.2 40.4-122.6 -29.4 -13.2 7.0 -6.5 47 47 A T S S- 0 0 122 -25,-0.1 -27,-0.0 -27,-0.1 -1,-0.0 -0.383 77.4-162.8-121.1 53.3 -14.4 4.0 -8.5 48 48 A d - 0 0 28 1,-0.1 11,-0.1 12,-0.1 3,-0.1 -0.105 19.0-153.3 -39.8 100.8 -12.9 1.1 -6.4 49 49 A P - 0 0 97 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.078 25.4 -74.0 -70.4-173.4 -13.2 -1.7 -9.0 50 50 A S - 0 0 89 1,-0.1 6,-0.1 6,-0.0 5,-0.0 -0.699 25.4-153.4 -90.2 137.4 -13.5 -5.5 -8.4 51 51 A K >> + 0 0 78 -2,-0.3 4,-2.4 6,-0.2 3,-0.7 0.211 68.6 107.2 -90.8 13.7 -10.5 -7.5 -7.2 52 52 A K T 34 + 0 0 161 1,-0.2 -1,-0.2 2,-0.2 4,-0.0 0.879 55.4 81.3 -60.1 -40.8 -11.9 -10.7 -8.7 53 53 A P T 34 S- 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.819 130.0 -53.6 -32.0 -50.8 -9.3 -10.7 -11.6 54 54 A Y T <4 S+ 0 0 178 -3,-0.7 -25,-0.3 1,-0.0 2,-0.2 0.247 113.9 50.0 175.8 29.0 -6.7 -12.2 -9.2 55 55 A E S < S- 0 0 67 -4,-2.4 2,-0.3 -27,-0.1 -27,-0.2 -0.809 71.4 -93.9-154.9-163.3 -6.4 -10.2 -6.0 56 56 A E E -C 27 0B 114 -29,-2.6 -29,-1.7 -2,-0.2 2,-0.2 -0.814 25.3-179.2-124.6 165.2 -8.1 -8.4 -3.1 57 57 A V E -C 26 0B 22 -2,-0.3 2,-0.8 -31,-0.2 -31,-0.2 -0.728 14.8-155.4-170.0 115.3 -9.3 -4.8 -2.5 58 58 A T E -C 25 0B 73 -33,-0.9 2,-0.7 -2,-0.2 -33,-0.6 -0.838 14.9-157.0 -98.7 108.9 -10.9 -3.2 0.5 59 59 A d E +C 24 0B 63 -2,-0.8 2,-0.3 -35,-0.2 -35,-0.2 -0.763 24.4 161.3 -89.3 114.2 -12.9 -0.2 -0.5 60 60 A e E -C 23 0B 29 -37,-1.4 -37,-2.8 -2,-0.7 5,-0.1 -0.946 32.6-155.8-133.0 152.0 -13.4 2.2 2.4 61 61 A S + 0 0 70 -2,-0.3 2,-0.3 -39,-0.3 -39,-0.1 -0.278 57.5 101.5-123.9 49.6 -14.3 5.9 2.7 62 62 A T S > S- 0 0 88 -39,-0.1 3,-1.8 -61,-0.1 -39,-0.1 -0.942 85.7 -66.7-131.9 153.0 -12.9 7.1 6.0 63 63 A D T 3 S- 0 0 98 -2,-0.3 -60,-0.2 1,-0.3 -48,-0.1 -0.054 113.7 -24.1 -38.9 123.0 -9.8 9.1 7.0 64 64 A K T 3 S+ 0 0 111 -62,-0.3 -1,-0.3 -50,-0.2 -61,-0.2 0.831 85.4 159.9 30.8 56.1 -6.8 6.9 6.2 65 65 A e < + 0 0 28 -3,-1.8 -1,-0.2 -63,-0.4 -2,-0.1 0.256 50.3 84.5 -86.9 11.9 -9.0 3.8 6.4 66 66 A N + 0 0 0 -4,-0.1 -1,-0.2 -42,-0.1 -42,-0.1 -0.475 60.5 155.0-112.6 60.5 -6.4 1.8 4.4 67 67 A P - 0 0 47 0, 0.0 5,-0.1 0, 0.0 -2,-0.0 -0.297 45.9 -93.9 -81.5 169.0 -4.0 0.7 7.1 68 68 A H - 0 0 9 3,-0.4 -43,-0.0 1,-0.1 -28,-0.0 -0.500 21.5-152.3 -84.8 154.4 -1.7 -2.4 7.0 69 69 A P S S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 18,-0.0 0.940 95.3 27.4 -87.5 -64.1 -2.6 -5.8 8.5 70 70 A K S S+ 0 0 97 1,-0.2 2,-0.7 2,-0.1 17,-0.1 0.824 122.6 60.7 -69.3 -30.7 0.7 -7.5 9.4 71 71 A Q S S+ 0 0 38 1,-0.1 -3,-0.4 18,-0.1 -1,-0.2 -0.872 85.0 63.5-104.2 109.5 2.2 -4.0 9.9 72 72 A R S S+ 0 0 171 -2,-0.7 2,-1.0 -5,-0.1 -1,-0.1 -0.011 83.0 65.9 176.6 -52.1 0.5 -1.9 12.6 73 73 A P 0 0 101 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 -0.309 360.0 360.0 -89.0 51.7 0.9 -3.6 16.0 74 74 A G 0 0 144 -2,-1.0 -3,-0.0 16,-0.0 0, 0.0 0.835 360.0 360.0 -71.1 360.0 4.6 -3.1 16.2 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 76 180 B E 0 0 211 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.5 20.3 15.3 -1.3 77 181 B E + 0 0 124 21,-0.0 0, 0.0 0, 0.0 0, 0.0 0.857 360.0 167.9 -96.9 -78.4 18.6 13.3 -4.0 78 182 B R - 0 0 207 20,-0.1 20,-0.1 2,-0.0 19,-0.0 0.782 14.1-165.4 61.6 118.5 15.1 12.3 -3.1 79 183 B G - 0 0 51 1,-0.2 19,-0.2 3,-0.0 18,-0.1 0.538 30.8 -77.3-100.0-114.9 13.0 10.9 -5.8 80 184 B W - 0 0 158 17,-0.9 2,-0.3 -73,-0.1 -1,-0.2 0.203 65.7 -53.3-122.5-118.0 9.2 10.4 -5.8 81 185 B K + 0 0 98 -73,-0.1 -73,-0.4 -75,-0.1 2,-0.4 -0.879 57.1 150.3-141.7 108.3 7.0 7.7 -4.2 82 186 B H E +F 96 0C 82 -75,-3.6 14,-2.1 14,-1.5 -75,-0.3 -0.979 13.0 156.5-140.7 124.3 7.6 3.9 -4.7 83 187 B W E -F 95 0C 21 -77,-0.8 12,-0.2 -2,-0.4 2,-0.2 -0.917 26.9-163.3-140.8 169.6 6.8 1.1 -2.2 84 188 B V E -F 94 0C 28 10,-2.0 10,-1.5 -2,-0.3 2,-0.6 -0.729 13.1-173.0-157.0 95.3 6.0 -2.6 -2.0 85 189 B Y E -E 40 0B 9 -45,-1.7 -45,-1.3 -2,-0.2 2,-0.5 -0.853 10.7-155.9 -98.7 118.9 4.4 -3.8 1.3 86 190 B Y E > -E 39 0B 23 -2,-0.6 3,-1.2 3,-0.3 2,-0.3 -0.836 16.0-126.5 -98.6 126.9 4.1 -7.5 1.6 87 191 B T E 3 S+E 38 0B 21 -49,-2.4 -49,-1.8 -2,-0.5 -55,-0.0 -0.531 91.0 50.7 -69.9 127.3 1.5 -9.1 3.9 88 192 B C T 3 S+ 0 0 41 -2,-0.3 -1,-0.2 -51,-0.2 -51,-0.0 -0.101 106.2 40.7 144.0 -44.1 3.2 -11.5 6.2 89 193 B C < - 0 0 20 -3,-1.2 -3,-0.3 3,-0.1 -18,-0.1 -0.978 43.3-173.2-145.9 129.4 6.1 -9.6 7.6 90 194 B P S S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 -19,-0.1 0.689 90.8 59.3 -91.6 -23.5 6.6 -6.1 8.9 91 195 B D S S+ 0 0 149 1,-0.2 -20,-0.0 2,-0.0 -2,-0.0 0.460 100.6 60.3 -84.6 -1.4 10.4 -6.4 9.4 92 196 B T S S+ 0 0 58 -6,-0.2 -6,-0.3 -3,-0.1 -1,-0.2 -0.356 73.0 162.6-121.3 51.6 10.8 -7.2 5.7 93 197 B P - 0 0 59 0, 0.0 2,-0.8 0, 0.0 -8,-0.2 -0.449 33.6-139.2 -72.9 143.2 9.4 -4.0 4.1 94 198 B Y E -F 84 0C 34 -10,-1.5 -10,-2.0 -2,-0.1 2,-0.3 -0.876 26.2-173.6-107.8 100.9 10.2 -3.3 0.4 95 199 B L E -F 83 0C 72 -2,-0.8 2,-0.4 -12,-0.2 -12,-0.2 -0.747 10.7-173.1 -98.9 143.9 10.9 0.4 0.0 96 200 B D E +F 82 0C 66 -14,-2.1 -14,-1.5 -88,-0.6 3,-0.1 -0.938 30.0 128.6-139.4 113.0 11.6 2.2 -3.2 97 201 B I S S- 0 0 64 -2,-0.4 -17,-0.9 1,-0.2 2,-0.3 0.637 73.3 -20.5-126.2 -56.2 12.6 5.9 -3.4 98 202 B T + 0 0 38 -19,-0.2 -1,-0.2 -20,-0.1 -20,-0.1 -0.955 50.3 157.4-163.3 142.5 15.7 6.4 -5.6 99 203 B E 0 0 176 -2,-0.3 -1,-0.0 -3,-0.1 0, 0.0 -0.428 360.0 360.0-170.1 85.1 18.6 4.3 -7.0 100 204 B E 0 0 212 -2,-0.1 -1,-0.0 0, 0.0 0, 0.0 0.757 360.0 360.0 -70.0 360.0 20.4 5.5 -10.1