==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 25-APR-01 1IJC . COMPND 2 MOLECULE: BUCANDIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS; . AUTHOR A.M.TORRES,R.M.KINI,S.NIRTHANAN,P.W.KUCHEL . 63 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4315.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 60.3 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 . 23 36.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.6 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 . 2 3.2 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 . 10 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 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 . 0 1 0 1 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 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 M 0 0 77 0, 0.0 16,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 145.0 -10.6 13.5 -10.6 2 2 A E E -A 16 0A 61 14,-0.2 58,-2.2 20,-0.1 14,-0.2 -0.879 360.0-169.3-113.5 144.2 -12.7 10.4 -10.0 3 3 A a E -A 15 0A 0 12,-1.6 12,-1.4 -2,-0.4 2,-0.5 -0.555 25.6-109.4-119.0-175.6 -11.4 6.9 -9.1 4 4 A Y E +A 14 0A 43 10,-0.2 10,-0.2 -2,-0.2 2,-0.1 -0.902 36.8 179.3-124.4 102.7 -12.8 3.4 -8.8 5 5 A R E -A 13 0A 107 8,-1.7 8,-1.7 -2,-0.5 2,-0.5 -0.438 26.1-120.4 -95.5 171.9 -13.2 2.0 -5.3 6 6 A b - 0 0 47 31,-0.4 5,-0.3 29,-0.1 31,-0.1 -0.951 23.8-165.2-119.5 115.7 -14.5 -1.4 -4.2 7 7 A G - 0 0 38 3,-1.4 -1,-0.1 -2,-0.5 4,-0.0 0.573 48.7 -75.0 -68.1-135.3 -17.5 -1.6 -1.9 8 8 A V S S+ 0 0 155 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.546 126.2 5.5-105.7 -13.7 -18.5 -4.7 -0.0 9 9 A S S S+ 0 0 120 1,-0.2 2,-0.3 0, 0.0 -3,-0.0 0.404 123.6 64.6-142.9 -16.2 -19.9 -6.6 -3.0 10 10 A G - 0 0 34 1,-0.1 -3,-1.4 0, 0.0 -1,-0.2 -0.848 46.0-172.4-117.4 153.8 -19.1 -4.3 -6.0 11 11 A b S S+ 0 0 37 -2,-0.3 -5,-0.1 -5,-0.3 -1,-0.1 -0.013 72.5 78.3-130.7 28.1 -15.8 -3.2 -7.5 12 12 A H + 0 0 126 51,-0.1 2,-0.5 2,-0.0 -6,-0.1 -0.289 57.5 138.7-132.0 47.9 -17.1 -0.6 -10.0 13 13 A L E -A 5 0A 47 -8,-1.7 -8,-1.7 -3,-0.1 2,-0.8 -0.823 42.9-145.7 -99.5 131.4 -17.8 2.4 -7.8 14 14 A K E +A 4 0A 127 -2,-0.5 -10,-0.2 -10,-0.2 2,-0.2 -0.837 25.4 177.7 -99.6 105.8 -16.8 5.9 -9.1 15 15 A I E -A 3 0A 36 -12,-1.4 -12,-1.6 -2,-0.8 2,-0.6 -0.538 27.6-119.5-101.7 169.6 -15.7 8.1 -6.2 16 16 A T E -A 2 0A 96 -14,-0.2 2,-0.7 -2,-0.2 -14,-0.2 -0.942 17.3-145.0-115.8 116.4 -14.4 11.7 -6.1 17 17 A c - 0 0 8 -16,-2.1 23,-0.1 -2,-0.6 7,-0.0 -0.691 25.1-125.8 -82.1 112.1 -10.9 12.3 -4.8 18 18 A S > - 0 0 88 -2,-0.7 3,-1.1 1,-0.2 -1,-0.1 0.062 36.9 -89.1 -48.2 165.4 -10.9 15.7 -3.0 19 19 A A T 3 S+ 0 0 107 1,-0.3 -1,-0.2 3,-0.1 3,-0.1 0.606 128.9 65.2 -55.8 -8.9 -8.4 18.3 -4.1 20 20 A E T 3 S+ 0 0 139 1,-0.2 2,-0.5 2,-0.0 -1,-0.3 0.904 100.8 47.0 -80.8 -45.5 -6.2 16.6 -1.4 21 21 A E < + 0 0 68 -3,-1.1 20,-0.2 1,-0.1 -1,-0.2 -0.873 51.2 154.7-103.8 127.5 -5.9 13.2 -3.2 22 22 A T + 0 0 74 18,-0.9 2,-0.3 -2,-0.5 19,-0.1 0.311 50.5 91.7-128.4 1.4 -5.1 13.1 -6.9 23 23 A F E -B 40 0B 54 17,-2.0 17,-1.5 19,-0.1 2,-0.6 -0.770 61.6-147.0-102.9 147.2 -3.5 9.6 -7.1 24 24 A a E -BC 39 56B 0 32,-2.2 32,-1.0 -2,-0.3 2,-0.4 -0.891 18.6-174.8-116.4 100.9 -5.3 6.4 -7.9 25 25 A Y E -BC 38 55B 55 13,-2.4 13,-1.9 -2,-0.6 2,-0.5 -0.819 6.7-175.4 -99.5 132.5 -3.9 3.4 -6.1 26 26 A K E -BC 37 54B 16 28,-2.0 28,-1.5 -2,-0.4 2,-0.4 -0.878 6.3-177.3-129.5 98.9 -5.2 -0.1 -6.8 27 27 A W E -BC 36 53B 4 9,-1.4 9,-0.7 -2,-0.5 2,-0.4 -0.794 6.4-162.6 -99.5 137.9 -3.7 -2.9 -4.6 28 28 A L E -BC 35 52B 39 24,-0.8 24,-2.0 -2,-0.4 2,-0.8 -0.976 8.2-158.7-123.8 130.1 -4.6 -6.5 -5.1 29 29 A N E >> -BC 34 51B 24 5,-1.2 4,-0.9 -2,-0.4 5,-0.6 -0.817 2.9-170.0-109.5 92.5 -4.0 -9.3 -2.5 30 30 A K T 45S+ 0 0 166 20,-2.6 21,-0.1 -2,-0.8 -1,-0.1 0.240 87.8 52.5 -64.9 19.2 -4.0 -12.7 -4.4 31 31 A I T 45S+ 0 0 113 3,-0.2 -1,-0.2 19,-0.1 20,-0.0 0.704 119.6 22.4-118.7 -53.8 -4.1 -14.1 -0.8 32 32 A S T 45S- 0 0 80 2,-0.2 -2,-0.2 -3,-0.1 3,-0.1 0.015 96.5-122.9-106.5 25.7 -7.0 -12.5 1.1 33 33 A N T <5S+ 0 0 144 -4,-0.9 2,-0.4 1,-0.2 -3,-0.2 0.767 72.2 133.9 37.4 30.9 -8.9 -11.6 -2.1 34 34 A E E < -B 29 0B 77 -5,-0.6 -5,-1.2 2,-0.0 2,-0.4 -0.917 35.7-173.4-113.3 135.2 -8.7 -8.1 -0.6 35 35 A R E -B 28 0B 92 -2,-0.4 2,-1.0 -7,-0.2 -7,-0.2 -0.969 22.8-138.0-129.5 144.2 -7.7 -5.0 -2.6 36 36 A W E +B 27 0B 120 -9,-0.7 -9,-1.4 -2,-0.4 2,-0.5 -0.762 32.8 172.1-102.0 88.3 -7.0 -1.4 -1.5 37 37 A L E +B 26 0B 21 -2,-1.0 -31,-0.4 -11,-0.2 2,-0.3 -0.846 27.0 84.6-101.2 129.3 -8.7 0.8 -4.2 38 38 A G E S-B 25 0B 12 -13,-1.9 -13,-2.4 -2,-0.5 2,-0.4 -0.975 72.7 -61.7 167.8-176.5 -8.9 4.5 -3.7 39 39 A c E +B 24 0B 15 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.777 48.6 168.5 -99.5 140.8 -7.2 7.9 -4.0 40 40 A A E -B 23 0B 28 -17,-1.5 -17,-2.0 -2,-0.4 -18,-0.9 -0.840 40.6-118.1-140.0 176.3 -4.0 8.8 -2.2 41 41 A K S S+ 0 0 92 -2,-0.3 -1,-0.1 -20,-0.2 2,-0.1 0.950 93.0 16.9 -82.6 -58.1 -1.2 11.5 -2.1 42 42 A T S S- 0 0 110 -19,-0.1 2,-0.3 1,-0.0 -2,-0.1 -0.335 87.1 -94.8-104.5-172.0 1.8 9.4 -3.1 43 43 A d + 0 0 62 -2,-0.1 -1,-0.0 12,-0.1 -18,-0.0 -0.819 26.6 177.5-109.7 149.2 2.4 6.0 -4.7 44 44 A T - 0 0 83 -2,-0.3 9,-0.1 2,-0.0 -1,-0.1 -0.067 16.9-177.0-138.6 33.2 2.9 2.7 -2.9 45 45 A E - 0 0 97 1,-0.1 2,-0.2 7,-0.1 9,-0.2 0.017 4.5-169.7 -35.8 132.8 3.1 0.3 -5.9 46 46 A I E +D 53 0B 51 7,-0.8 2,-1.3 2,-0.0 7,-0.6 -0.654 15.0 166.7-135.0 78.3 3.5 -3.3 -4.6 47 47 A D E +D 52 0B 103 5,-0.3 5,-0.2 -2,-0.2 -2,-0.0 -0.661 29.0 131.7 -94.7 80.5 4.4 -5.7 -7.4 48 48 A T S S- 0 0 78 3,-2.4 -2,-0.0 -2,-1.3 -1,-0.0 0.302 73.8 -74.0 -99.8-132.8 5.4 -8.8 -5.5 49 49 A W S S+ 0 0 210 3,-0.0 3,-0.1 -2,-0.0 -2,-0.0 0.762 124.8 10.0-102.0 -36.2 4.4 -12.4 -5.9 50 50 A N S S+ 0 0 23 1,-0.1 -20,-2.6 -21,-0.0 2,-0.4 0.648 120.6 67.7-114.6 -29.3 0.9 -12.3 -4.5 51 51 A V E -C 29 0B 18 -22,-0.2 -3,-2.4 -21,-0.1 2,-0.3 -0.777 54.4-177.6 -99.5 140.4 0.3 -8.5 -4.1 52 52 A Y E +CD 28 47B 77 -24,-2.0 -24,-0.8 -2,-0.4 2,-0.5 -0.816 5.8 173.7-140.2 97.5 -0.0 -6.1 -7.0 53 53 A N E -CD 27 46B 0 -7,-0.6 -7,-0.8 -2,-0.3 2,-0.4 -0.892 4.3-179.0-107.9 131.9 -0.4 -2.4 -6.3 54 54 A K E -C 26 0B 75 -28,-1.5 -28,-2.0 -2,-0.5 2,-0.3 -0.991 10.8-155.4-134.9 128.5 -0.4 0.2 -9.1 55 55 A d E -C 25 0B 24 -2,-0.4 2,-0.3 -30,-0.2 -30,-0.2 -0.733 11.8-170.3-101.2 149.7 -0.8 3.9 -8.8 56 56 A e E -C 24 0B 26 -32,-1.0 -32,-2.2 -2,-0.3 6,-0.1 -0.927 25.6-156.7-136.5 160.6 -2.0 6.3 -11.5 57 57 A T S S+ 0 0 105 -2,-0.3 2,-0.1 -34,-0.2 -1,-0.0 0.215 74.6 74.0-119.5 10.5 -2.2 10.0 -12.2 58 58 A T S S- 0 0 79 1,-0.2 3,-0.5 -34,-0.1 2,-0.2 -0.225 92.2 -64.1-107.2-161.9 -5.1 9.9 -14.7 59 59 A N S S- 0 0 91 1,-0.2 -1,-0.2 -2,-0.1 -56,-0.2 -0.487 106.2 -14.6 -87.4 159.2 -8.8 9.4 -14.4 60 60 A L S S+ 0 0 57 -58,-2.2 -1,-0.2 1,-0.2 3,-0.2 0.683 82.7 152.4 13.3 51.5 -10.5 6.2 -13.3 61 61 A e + 0 0 43 -3,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.498 57.4 67.8 -80.9 -3.9 -7.1 4.6 -13.8 62 62 A N 0 0 2 -37,-0.1 -1,-0.2 -6,-0.1 -58,-0.2 -0.617 360.0 360.0-117.2 70.9 -7.9 2.0 -11.1 63 63 A T 0 0 114 -2,-0.4 -51,-0.1 -3,-0.2 -37,-0.0 -0.888 360.0 360.0-135.0 360.0 -10.7 -0.1 -12.7