==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/PEPTIDE 02-MAY-01 1HC9 . COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN ISOFORM V31; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR M.HAREL,R.KASHER,J.L.SUSSMAN . 173 4 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10370.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 48.6 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 . 48 27.7 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 0.6 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-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 . 8 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 2 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 3 0 2 2 0 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 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 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 41 0, 0.0 15,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 152.2 10.5 42.9 27.8 2 2 A V E -A 15 0A 38 13,-0.2 62,-3.4 19,-0.1 63,-0.4 -0.939 360.0-177.7-110.1 129.5 8.5 45.5 25.9 3 3 A a E -A 14 0A 0 11,-2.7 11,-2.9 -2,-0.5 2,-0.2 -0.909 30.9-108.7-130.5 155.7 9.2 45.9 22.1 4 4 A H E -A 13 0A 8 -2,-0.3 2,-0.4 9,-0.2 20,-0.3 -0.507 38.4-161.0 -74.3 147.1 8.1 47.9 19.1 5 5 A T E > -A 12 0A 18 7,-2.4 7,-1.1 -2,-0.2 3,-0.6 -0.998 26.5-158.1-136.0 138.7 6.0 45.9 16.6 6 6 A T T 3 S+ 0 0 21 36,-1.9 37,-0.1 -2,-0.4 5,-0.1 0.319 80.6 91.2 -93.2 7.8 5.2 46.4 12.9 7 7 A A T 3 S+ 0 0 75 35,-0.3 2,-0.2 5,-0.1 -1,-0.2 0.694 85.5 58.8 -73.8 -17.5 2.2 44.2 13.3 8 8 A T S < S- 0 0 48 -3,-0.6 4,-0.1 4,-0.1 -3,-0.0 -0.706 86.3-109.7-113.7 164.9 0.2 47.3 14.1 9 9 A S S S+ 0 0 59 -2,-0.2 2,-0.2 1,-0.1 150,-0.1 -0.949 109.5 28.4-137.7 112.4 -0.6 50.6 12.4 10 10 A P S S- 0 0 100 0, 0.0 -1,-0.1 0, 0.0 149,-0.1 0.567 114.3-103.1 -72.4 171.2 0.7 52.8 13.7 11 11 A I + 0 0 21 147,-0.4 2,-0.2 -2,-0.2 -5,-0.2 -0.375 55.0 170.9 -58.4 135.3 3.7 51.0 15.0 12 12 A S E -A 5 0A 50 -7,-1.1 -7,-2.4 -9,-0.1 2,-0.4 -0.758 32.0 -91.5-137.9-176.2 3.2 50.4 18.8 13 13 A A E -A 4 0A 45 -9,-0.2 2,-0.3 -2,-0.2 -9,-0.2 -0.850 33.0-173.2-108.3 140.1 4.7 48.6 21.7 14 14 A V E -A 3 0A 62 -11,-2.9 -11,-2.7 -2,-0.4 2,-0.6 -0.918 28.6-118.4-127.8 152.5 3.8 45.1 23.0 15 15 A T E -A 2 0A 106 -2,-0.3 -13,-0.2 -13,-0.2 29,-0.1 -0.831 39.7-128.3 -90.1 122.0 4.8 43.1 26.0 16 16 A b - 0 0 10 -15,-2.8 3,-0.1 -2,-0.6 4,-0.0 -0.322 26.3 -93.9 -71.4 153.7 6.6 40.0 24.8 17 17 A P > - 0 0 63 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.168 55.7 -81.1 -60.8 155.8 5.6 36.5 25.9 18 18 A P T 3 S+ 0 0 136 0, 0.0 3,-0.1 0, 0.0 28,-0.0 -0.351 121.6 29.4 -61.0 138.6 7.5 34.9 28.8 19 19 A G T 3 S+ 0 0 49 1,-0.1 2,-0.9 -3,-0.1 3,-0.0 0.205 95.7 100.1 96.5 -18.3 10.8 33.5 27.6 20 20 A E < + 0 0 58 -3,-2.2 26,-0.3 1,-0.1 -1,-0.1 -0.843 39.8 157.4-103.4 94.2 11.0 36.1 24.8 21 21 A N + 0 0 101 -2,-0.9 2,-0.3 25,-0.2 25,-0.2 0.136 46.3 75.7-107.0 19.5 13.4 38.6 26.4 22 22 A L E -B 45 0B 37 23,-1.9 23,-1.8 -21,-0.1 2,-0.3 -0.922 61.1-147.1-129.5 154.2 14.7 40.3 23.2 23 23 A a E -BC 44 60B 0 37,-2.8 37,-2.0 -2,-0.3 2,-0.3 -0.817 23.4-161.1-110.6 155.7 13.4 42.8 20.7 24 24 A Y E -BC 43 59B 32 19,-2.1 19,-2.0 -2,-0.3 2,-0.4 -0.981 18.7-162.0-142.3 154.8 14.4 42.6 17.1 25 25 A R E -BC 42 58B 54 33,-2.7 33,-2.7 -2,-0.3 2,-0.4 -0.994 13.2-171.0-133.3 125.4 14.5 44.7 13.9 26 26 A K E -BC 41 57B 41 15,-3.0 15,-2.5 -2,-0.4 2,-0.4 -0.972 6.3-179.4-120.3 131.9 14.8 42.9 10.6 27 27 A M E +BC 40 56B 16 29,-2.8 29,-3.3 -2,-0.4 2,-0.3 -0.991 8.1 155.0-134.9 142.2 15.5 44.9 7.4 28 28 A W E -B 39 0B 53 11,-1.1 11,-3.4 -2,-0.4 2,-0.3 -0.987 38.7 -99.5-159.0 160.6 15.9 43.9 3.8 29 29 A c + 0 0 72 25,-0.4 2,-0.2 -2,-0.3 9,-0.1 -0.650 33.3 173.0 -87.7 137.3 15.5 45.1 0.3 30 30 A D > - 0 0 35 -2,-0.3 3,-1.8 7,-0.3 4,-0.2 -0.507 60.7 -67.3-120.1-164.4 12.5 44.4 -2.0 31 31 A V T 3 S+ 0 0 119 1,-0.3 3,-0.4 -2,-0.2 -2,-0.0 0.805 132.7 54.6 -58.1 -31.5 11.9 46.0 -5.4 32 32 A F T >>>S+ 0 0 75 1,-0.2 4,-3.0 2,-0.1 3,-1.0 0.283 71.6 111.2 -87.4 11.8 11.4 49.4 -3.9 33 33 A c H <>5S+ 0 0 27 -3,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.871 71.7 58.6 -53.6 -42.2 14.7 49.6 -2.0 34 34 A S H 345S+ 0 0 126 -3,-0.4 -1,-0.2 -4,-0.2 -2,-0.1 0.817 122.1 22.3 -58.8 -33.5 16.1 52.3 -4.3 35 35 A S H <45S+ 0 0 91 -3,-1.0 -2,-0.2 2,-0.2 -1,-0.2 0.814 135.2 29.2-103.8 -39.0 13.3 54.8 -3.5 36 36 A R H <5S- 0 0 51 -4,-3.0 120,-1.4 1,-0.3 -3,-0.2 0.545 98.2-131.4-100.3 -10.3 11.7 53.7 -0.2 37 37 A G << - 0 0 16 -4,-1.5 -7,-0.3 -5,-0.7 -1,-0.3 -0.358 53.2 -21.3 85.4-172.6 14.7 52.1 1.5 38 38 A K - 0 0 52 -9,-0.1 117,-2.3 1,-0.1 -9,-0.2 -0.308 68.7-102.8 -74.9 152.5 14.6 48.7 3.2 39 39 A V E -BD 28 154B 4 -11,-3.4 -11,-1.1 115,-0.2 2,-0.5 -0.427 38.8-144.1 -66.8 146.0 11.6 46.9 4.4 40 40 A V E +BD 27 153B 4 113,-2.5 113,-0.6 -13,-0.2 2,-0.4 -0.975 20.6 178.1-123.6 126.5 11.3 47.1 8.2 41 41 A E E -B 26 0B 57 -15,-2.5 -15,-3.0 -2,-0.5 2,-0.4 -0.993 5.6-175.7-126.3 132.8 10.0 44.4 10.6 42 42 A L E +B 25 0B 3 -2,-0.4 -36,-1.9 -17,-0.2 -35,-0.3 -0.991 22.4 113.3-130.7 136.3 10.0 44.8 14.3 43 43 A G E -B 24 0B 6 -19,-2.0 -19,-2.1 -2,-0.4 2,-0.2 -0.895 53.1 -58.7-168.8-160.8 9.0 42.3 17.0 44 44 A b E +B 23 0B 30 -2,-0.3 2,-0.3 -21,-0.2 -21,-0.2 -0.685 40.7 177.7-103.5 157.6 9.7 39.9 19.9 45 45 A A E -B 22 0B 9 -23,-1.8 -23,-1.9 -2,-0.2 3,-0.2 -0.988 33.5-162.9-161.2 149.5 12.1 37.0 20.1 46 46 A A S S+ 0 0 59 1,-0.4 2,-0.4 -2,-0.3 -25,-0.2 0.791 97.7 24.8 -95.2 -43.4 13.4 34.4 22.5 47 47 A T S S- 0 0 120 -25,-0.1 -1,-0.4 -27,-0.1 3,-0.1 -0.971 100.1-101.4-122.0 136.9 16.4 33.7 20.2 48 48 A d - 0 0 45 -2,-0.4 3,-0.1 -3,-0.2 11,-0.1 -0.314 47.0-100.7 -58.0 131.0 17.8 36.3 17.8 49 49 A P - 0 0 34 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.331 49.3 -99.4 -55.5 130.0 16.7 35.6 14.2 50 50 A S - 0 0 113 1,-0.1 2,-0.6 -3,-0.1 -3,-0.0 -0.147 40.0-101.4 -52.8 142.9 19.6 33.9 12.4 51 51 A K - 0 0 138 -3,-0.1 -1,-0.1 6,-0.0 5,-0.1 -0.574 39.3-162.2 -73.8 115.2 21.7 36.2 10.2 52 52 A K > - 0 0 89 -2,-0.6 3,-2.0 -3,-0.1 5,-0.0 -0.798 26.6-114.6-100.1 137.8 20.7 35.7 6.5 53 53 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.807 112.0 30.2 -34.4 -56.9 23.1 36.8 3.7 54 54 A Y T 3 S+ 0 0 199 2,-0.0 -25,-0.4 -26,-0.0 2,-0.3 -0.166 109.8 82.3-105.8 42.8 20.8 39.6 2.2 55 55 A E < - 0 0 43 -3,-2.0 2,-0.4 -27,-0.1 -27,-0.2 -0.993 64.7-142.4-143.0 143.9 19.1 40.6 5.4 56 56 A E E -C 27 0B 95 -29,-3.3 -29,-2.8 -2,-0.3 2,-0.4 -0.916 21.4-173.7-109.1 135.3 20.0 42.9 8.3 57 57 A V E -C 26 0B 35 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.995 10.9-177.1-135.1 133.6 19.1 41.9 11.8 58 58 A T E -C 25 0B 64 -33,-2.7 -33,-2.7 -2,-0.4 2,-0.4 -0.995 5.6-177.0-126.8 131.9 19.4 43.7 15.1 59 59 A d E +C 24 0B 52 -2,-0.4 2,-0.3 -35,-0.2 -35,-0.2 -0.999 8.4 169.0-132.0 133.9 18.4 42.2 18.5 60 60 A e E -C 23 0B 28 -37,-2.0 -37,-2.8 -2,-0.4 5,-0.1 -0.878 30.3-139.3-140.1 168.3 18.5 44.0 21.8 61 61 A S + 0 0 86 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.0 0.145 66.8 86.8-124.3 23.4 17.4 43.5 25.4 62 62 A T S > S- 0 0 97 -61,-0.1 3,-1.6 1,-0.1 4,-0.1 -0.909 89.7 -77.1-119.2 151.4 16.0 46.7 26.8 63 63 A D T 3 S- 0 0 93 -2,-0.3 11,-0.3 1,-0.3 -60,-0.2 -0.147 111.5 -5.3 -48.8 130.8 12.5 48.0 26.5 64 64 A K T 3 S+ 0 0 68 -62,-3.4 10,-1.9 -50,-0.2 -1,-0.3 0.795 85.3 141.5 52.8 36.3 11.6 49.6 23.1 65 65 A e < + 0 0 20 -3,-1.6 -1,-0.1 -63,-0.4 -2,-0.1 0.506 58.8 67.2 -82.6 -3.9 15.2 49.2 22.0 66 66 A N S S+ 0 0 0 -4,-0.1 -1,-0.2 -42,-0.1 -42,-0.1 -0.415 70.3 164.0-114.7 56.5 14.1 48.2 18.5 67 67 A P - 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