==== 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 TOXIN 13-JUL-94 1KBA . COMPND 2 MOLECULE: KAPPA-BUNGAROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR J.C.DEWAN,G.A.GRANT,J.C.SACCHETTINI . 132 2 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 82 62.1 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 . 45 34.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.5 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 . 16 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 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 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 1 1 2 1 2 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 . 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 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 R 0 0 110 0, 0.0 13,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-153.0 24.8 6.5 3.5 2 2 A T E +A 13 0A 36 11,-0.2 61,-2.5 17,-0.1 62,-0.4 -0.962 360.0 176.0-124.4 149.9 28.2 5.5 4.8 3 3 A a E -A 12 0A 0 9,-2.4 9,-1.6 -2,-0.4 39,-0.2 -0.947 34.3 -95.5-143.5 161.6 29.3 5.8 8.5 4 4 A L E -A 11 0A 21 -2,-0.3 2,-0.4 37,-0.2 18,-0.2 -0.432 37.2-134.5 -76.2 155.4 32.3 4.9 10.5 5 5 A I E >> -A 10 0A 52 5,-1.2 4,-2.1 1,-0.1 5,-0.5 -0.961 19.9-108.2-118.9 133.3 32.3 1.6 12.5 6 6 A S T >45S+ 0 0 34 34,-1.9 3,-0.9 -2,-0.4 -1,-0.1 0.562 96.1 28.3 -7.3-108.1 33.4 1.0 16.2 7 7 A P T 345S+ 0 0 122 0, 0.0 -1,-0.2 0, 0.0 31,-0.0 0.835 138.4 21.3 -40.5 -65.3 36.6 -0.8 16.9 8 8 A S T 345S- 0 0 70 2,-0.0 -2,-0.2 -4,-0.0 -4,-0.0 0.424 92.7-138.7 -85.4 -11.7 38.4 0.1 13.8 9 9 A S T <<5 + 0 0 56 -4,-2.1 -3,-0.2 -3,-0.9 -5,-0.1 0.932 50.8 142.6 49.8 64.6 36.4 3.1 12.9 10 10 A T E < -A 5 0A 57 -5,-0.5 -5,-1.2 -7,-0.1 2,-0.3 -0.678 52.9 -76.8-122.6-176.6 36.3 2.3 9.1 11 11 A P E +A 4 0A 83 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.583 44.2 168.4 -93.1 147.1 33.6 2.8 6.5 12 12 A Q E -A 3 0A 78 -9,-1.6 -9,-2.4 -2,-0.3 2,-0.5 -0.972 33.4-116.6-148.9 151.2 30.5 0.6 6.0 13 13 A T E -A 2 0A 109 -2,-0.3 -11,-0.2 -11,-0.2 29,-0.0 -0.835 27.7-132.7 -98.2 116.6 27.5 1.2 4.0 14 14 A b - 0 0 14 -13,-2.2 2,-0.1 -2,-0.5 -1,-0.1 -0.015 16.3-124.7 -60.8 166.7 24.1 1.6 5.7 15 15 A P > - 0 0 77 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.442 50.7 -63.2-103.9 179.3 21.0 -0.2 4.7 16 16 A N T 3 S+ 0 0 163 1,-0.2 3,-0.1 -2,-0.1 28,-0.0 -0.480 128.6 28.8 -62.7 138.7 17.7 1.5 3.8 17 17 A G T 3 S+ 0 0 39 1,-0.1 2,-1.5 -2,-0.1 -1,-0.2 -0.044 93.1 97.4 105.4 -35.6 16.5 3.2 6.9 18 18 A Q < + 0 0 62 -3,-1.6 26,-0.3 1,-0.2 -4,-0.1 -0.734 38.9 143.9 -94.4 81.7 19.9 3.8 8.4 19 19 A D + 0 0 85 -2,-1.5 2,-0.4 24,-0.2 -1,-0.2 0.465 54.4 67.7 -94.4 -12.8 20.1 7.3 7.2 20 20 A I E -B 43 0B 6 23,-1.7 23,-2.9 -3,-0.2 2,-0.3 -0.936 65.1-150.0-120.6 137.0 22.0 8.5 10.3 21 21 A a E -BC 42 59B 0 38,-2.0 38,-1.8 -2,-0.4 2,-0.3 -0.713 19.5-167.1 -97.8 153.0 25.5 7.9 11.7 22 22 A F E -BC 41 58B 16 19,-2.2 19,-1.3 -2,-0.3 2,-0.4 -0.958 23.4-161.4-142.7 161.7 26.4 7.9 15.4 23 23 A L E -BC 40 57B 34 34,-2.2 34,-0.8 -2,-0.3 2,-0.5 -0.993 21.7-175.4-133.0 117.1 29.2 7.9 17.9 24 24 A K E -BC 39 56B 23 15,-1.5 15,-1.1 -2,-0.4 2,-0.8 -0.934 12.3-168.2-127.9 124.7 28.2 6.9 21.3 25 25 A A E -BC 38 55B 10 30,-3.1 29,-2.6 -2,-0.5 30,-1.1 -0.843 18.8-178.5-103.7 103.6 30.4 6.9 24.4 26 26 A Q E -BC 37 53B 40 11,-3.8 11,-4.4 -2,-0.8 2,-0.4 -0.824 19.8-128.2-115.8 155.7 29.0 5.0 27.3 27 27 A c - 0 0 36 25,-2.5 2,-0.1 -2,-0.4 -2,-0.0 -0.775 14.1-169.3 -97.1 129.5 30.0 4.3 30.9 28 28 A D > - 0 0 49 -2,-0.4 3,-2.1 7,-0.3 4,-0.2 -0.362 56.5 -81.6 -92.9 178.4 30.2 0.9 32.7 29 29 A K T 3 S+ 0 0 192 1,-0.3 3,-0.2 -2,-0.1 -1,-0.0 0.627 136.0 52.3 -57.2 -13.9 30.7 0.7 36.5 30 30 A F T >>> + 0 0 97 1,-0.1 4,-2.1 5,-0.1 3,-1.0 -0.008 65.8 124.7-116.5 32.6 34.4 1.3 35.6 31 31 A c H <>5S+ 0 0 12 -3,-2.1 4,-0.6 1,-0.2 -1,-0.1 0.972 70.8 60.2 -54.9 -53.6 34.1 4.3 33.4 32 32 A S H 345S+ 0 0 119 1,-0.2 -1,-0.2 -4,-0.2 -2,-0.1 0.645 118.5 22.7 -48.2 -24.9 36.7 6.1 35.6 33 33 A I H <45S+ 0 0 139 -3,-1.0 -1,-0.2 2,-0.1 -2,-0.2 0.776 134.1 32.0-112.4 -31.8 39.6 3.7 35.0 34 34 A R H <5S- 0 0 181 -4,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.914 104.1-131.8 -83.6 -63.2 38.8 1.9 31.8 35 35 A G << - 0 0 16 -5,-0.8 -7,-0.3 -4,-0.6 -1,-0.2 -0.643 37.7 -42.6 126.2 174.1 37.0 4.8 30.1 36 36 A P - 0 0 38 0, 0.0 2,-0.6 0, 0.0 -9,-0.2 -0.228 55.9-113.6 -69.3 158.1 33.8 4.9 28.3 37 37 A V E -B 26 0B 71 -11,-4.4 -11,-3.8 2,-0.0 2,-0.2 -0.908 33.9-151.1-100.1 110.5 32.7 2.3 25.8 38 38 A I E +B 25 0B 82 -2,-0.6 2,-0.3 -13,-0.3 -13,-0.2 -0.523 18.3 174.9 -86.9 145.4 32.5 3.7 22.3 39 39 A E E +B 24 0B 80 -15,-1.1 -15,-1.5 -2,-0.2 2,-0.3 -0.821 2.2 172.5-155.0 112.3 30.3 2.5 19.6 40 40 A Q E +B 23 0B 11 -2,-0.3 -34,-1.9 -17,-0.2 2,-0.3 -0.900 24.2 90.4-121.5 155.1 29.8 4.0 16.1 41 41 A G E S-B 22 0B 6 -19,-1.3 -19,-2.2 -2,-0.3 2,-0.8 -0.995 70.4 -21.6 161.8-157.5 27.9 2.9 13.0 42 42 A b E +B 21 0B 12 -2,-0.3 -21,-0.2 -21,-0.2 2,-0.2 -0.703 52.0 175.7 -90.3 111.0 24.6 3.2 11.2 43 43 A V E -B 20 0B 25 -23,-2.9 -23,-1.7 -2,-0.8 -24,-0.2 -0.672 28.2-150.7-108.2 166.9 21.5 4.0 13.1 44 44 A A S S+ 0 0 49 -26,-0.3 2,-0.3 -2,-0.2 -25,-0.1 0.557 90.0 14.7-102.3 -19.4 17.9 4.6 11.7 45 45 A T S S- 0 0 94 -25,-0.1 -1,-0.1 -27,-0.0 -25,-0.1 -0.817 92.5 -97.7-138.8 174.2 17.1 7.0 14.5 46 46 A d - 0 0 10 -2,-0.3 70,-0.3 -3,-0.1 3,-0.1 -0.925 47.3-115.9-101.5 117.6 19.2 8.8 17.1 47 47 A P - 0 0 35 0, 0.0 3,-0.1 0, 0.0 -4,-0.0 -0.215 33.3-104.1 -55.6 128.9 19.2 6.8 20.3 48 48 A Q - 0 0 105 1,-0.1 2,-0.8 67,-0.0 67,-0.1 -0.342 46.4 -94.9 -54.9 137.1 17.6 8.7 23.1 49 49 A F - 0 0 50 64,-0.2 64,-0.2 65,-0.1 2,-0.2 -0.461 38.3-153.7 -66.6 95.0 20.2 10.0 25.5 50 50 A R > - 0 0 126 -2,-0.8 3,-1.8 1,-0.1 -1,-0.0 -0.509 23.0-122.7 -71.9 135.0 20.8 7.5 28.5 51 51 A S T 3 S+ 0 0 132 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.722 106.4 68.6 -49.8 -29.9 22.0 9.2 31.7 52 52 A N T 3 S+ 0 0 63 2,-0.0 -25,-2.5 -26,-0.0 2,-0.4 0.303 79.4 105.0 -72.2 5.4 25.1 6.8 31.6 53 53 A Y E < -C 26 0B 8 -3,-1.8 -27,-0.2 -27,-0.2 3,-0.1 -0.731 56.8-159.4 -99.5 150.9 26.7 8.4 28.6 54 54 A R E S- 0 0 92 -29,-2.6 73,-1.4 -2,-0.4 2,-0.2 0.579 82.2 -23.7 -91.0 -10.5 29.6 10.6 28.4 55 55 A S E -CD 25 126B 23 -30,-1.1 -30,-3.1 71,-0.2 -1,-0.3 -0.679 44.1-149.0 160.1 148.3 28.1 11.6 25.0 56 56 A L E -CD 24 125B 4 69,-2.1 69,-2.8 -32,-0.2 2,-0.3 -0.812 12.6-173.1-123.8 147.4 26.1 11.1 21.9 57 57 A L E -CD 23 124B 25 -34,-0.8 -34,-2.2 -2,-0.3 2,-0.4 -0.920 5.3-178.7-146.8 117.9 26.8 12.5 18.4 58 58 A d E +CD 22 123B 0 65,-2.3 65,-0.7 -2,-0.3 2,-0.3 -0.991 10.4 167.7-130.3 117.8 24.2 12.0 15.7 59 59 A e E -CD 21 122B 4 -38,-1.8 -38,-2.0 -2,-0.4 2,-1.0 -0.998 33.6-145.9-140.2 133.2 25.0 13.3 12.2 60 60 A T S S+ 0 0 29 61,-0.7 2,-0.2 60,-0.5 -40,-0.1 -0.822 70.5 89.4 -94.4 90.4 23.4 12.9 8.7 61 61 A T S > S- 0 0 54 -2,-1.0 3,-1.6 -59,-0.2 4,-0.3 -0.880 90.1 -79.4-177.8 145.5 26.6 13.1 6.5 62 62 A D T 3 S- 0 0 82 1,-0.3 -59,-0.3 -2,-0.2 -2,-0.1 -0.496 109.4 -11.8 -71.2 139.4 28.8 10.3 5.4 63 63 A N T 3 S+ 0 0 45 -61,-2.5 -1,-0.3 -51,-0.2 -60,-0.2 0.824 90.7 139.5 53.3 29.3 31.3 9.2 8.0 64 64 A e < + 0 0 21 -3,-1.6 2,-2.7 -62,-0.4 -2,-0.1 0.867 42.7 91.6 -76.0 -24.9 30.3 12.2 9.9 65 65 A N 0 0 0 -4,-0.3 -1,-0.2 -6,-0.3 -43,-0.1 -0.313 360.0 360.0 -70.7 72.2 30.4 10.2 13.2 66 66 A H 0 0 186 -2,-2.7 -43,-0.1 -43,-0.1 -57,-0.0 -0.957 360.0 360.0-144.1 360.0 34.0 10.8 14.1 67 !* 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 68 1 B R 0 0 91 0, 0.0 13,-3.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-141.3 29.1 22.5 34.4 69 2 B T E -G 80 0C 40 11,-0.3 61,-3.3 17,-0.1 2,-0.4 -0.995 360.0-175.3-121.0 119.6 30.7 25.1 32.2 70 3 B f E -G 79 0C 0 9,-3.0 9,-1.3 -2,-0.5 39,-0.1 -0.927 30.0 -98.9-118.9 156.5 29.6 24.6 28.7 71 4 B L E -G 78 0C 16 -2,-0.4 2,-0.5 7,-0.2 18,-0.2 -0.209 40.1-133.4 -64.0 144.8 30.7 26.3 25.5 72 5 B I > - 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