==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 06-JUL-00 1F94 . COMPND 2 MOLECULE: BUCANDIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS; . AUTHOR P.KUHN,A.M.DEACON,S.COMOSO,G.RAJASEGER,R.M.KINI,I.USON, . 63 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4221.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 54.0 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 . 24 38.1 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 . 4 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.8 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 . 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 . 0 1 0 0 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 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 84 0, 0.0 16,-2.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 151.1 -1.3 8.4 10.7 2 2 A E E -A 16 0A 62 14,-0.3 58,-3.0 36,-0.0 59,-0.3 -0.879 360.0-163.6-123.3 157.8 2.3 9.0 11.8 3 3 A a E -A 15 0A 0 12,-2.3 12,-2.5 -2,-0.3 2,-0.2 -0.906 27.9-101.3-128.9 162.5 5.1 11.0 10.4 4 4 A Y E -A 14 0A 53 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.514 37.4-176.0 -75.8 153.9 8.9 11.0 11.0 5 5 A R E -A 13 0A 102 8,-2.1 8,-1.3 -2,-0.2 2,-0.4 -0.947 19.3-116.7-143.2 165.2 10.4 13.7 13.2 6 6 A b E + 0 0 35 31,-0.5 5,-0.2 -2,-0.3 2,-0.2 -0.830 33.9 153.2-111.9 143.3 14.0 14.6 14.1 7 7 A G E > -A 10 0A 37 3,-2.5 3,-2.1 -2,-0.4 5,-0.1 -0.795 64.8 -69.5-142.8-169.7 15.8 14.7 17.4 8 8 A V T 3 S+ 0 0 163 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.802 131.1 55.6 -56.9 -28.9 19.4 14.4 18.6 9 9 A S T 3 S- 0 0 77 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.524 120.9 -92.9 -86.0 -4.8 19.3 10.7 17.8 10 10 A G E < -A 7 0A 16 -3,-2.1 -3,-2.5 1,-0.1 3,-0.4 -0.784 46.0 -61.1 125.6-167.9 18.2 11.3 14.1 11 11 A b E S+ 0 0 21 -2,-0.3 -5,-0.1 -5,-0.2 -1,-0.1 0.036 99.9 93.6-112.7 26.2 15.1 11.5 12.0 12 12 A H E + 0 0 106 -8,-0.1 -1,-0.2 -5,-0.1 -6,-0.1 0.318 54.9 120.1 -98.7 4.2 13.7 8.1 12.5 13 13 A L E -A 5 0A 37 -8,-1.3 -8,-2.1 -3,-0.4 2,-0.4 -0.477 56.8-137.6 -70.3 147.5 11.5 9.2 15.4 14 14 A K E -A 4 0A 128 -10,-0.2 2,-0.4 -2,-0.1 -10,-0.2 -0.845 19.2-175.1-110.6 138.7 7.7 8.6 14.9 15 15 A I E -A 3 0A 67 -12,-2.5 -12,-2.3 -2,-0.4 2,-0.3 -0.999 24.8-122.8-133.5 135.4 5.0 11.1 15.9 16 16 A T E -A 2 0A 101 -2,-0.4 2,-0.3 -14,-0.2 -14,-0.3 -0.564 25.2-143.1 -76.1 134.1 1.2 10.7 15.7 17 17 A c - 0 0 10 -16,-2.9 2,-0.1 -2,-0.3 -1,-0.0 -0.688 15.2-118.6 -92.5 143.9 -0.7 13.2 13.6 18 18 A S > - 0 0 57 -2,-0.3 3,-1.0 1,-0.1 22,-0.1 -0.394 35.3-103.3 -69.1 163.2 -4.1 14.5 14.5 19 19 A A T 3 S+ 0 0 101 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.861 125.2 52.2 -56.6 -33.1 -6.8 13.8 12.0 20 20 A E T 3 S+ 0 0 52 1,-0.2 2,-1.6 2,-0.1 -1,-0.3 0.725 91.6 79.5 -77.4 -18.3 -6.6 17.4 10.8 21 21 A E < + 0 0 58 -3,-1.0 20,-0.3 1,-0.2 -1,-0.2 -0.643 53.8 159.4 -86.0 83.9 -2.8 17.0 10.2 22 22 A T + 0 0 71 -2,-1.6 2,-0.3 19,-0.2 -1,-0.2 0.557 49.0 74.2 -92.3 1.1 -3.1 15.2 6.9 23 23 A F E -B 40 0B 52 17,-2.3 17,-2.6 -3,-0.1 2,-0.4 -0.846 58.7-155.9-111.2 147.2 0.5 16.1 5.8 24 24 A a E -BC 39 56B 0 32,-2.9 32,-2.1 -2,-0.3 2,-0.3 -0.947 25.5-154.2-101.9 139.3 4.0 14.9 6.7 25 25 A Y E -BC 38 55B 34 13,-2.4 13,-1.3 -2,-0.4 2,-0.3 -0.833 17.5-165.3-111.6 154.5 6.5 17.6 5.9 26 26 A K E -BC 37 54B 49 28,-1.9 28,-1.9 -2,-0.3 2,-0.5 -0.852 17.1-179.0-140.5 98.0 10.3 17.3 5.1 27 27 A W E -BC 36 53B 87 9,-2.9 9,-3.0 -2,-0.3 2,-0.4 -0.882 3.9-170.8-107.2 122.5 11.8 20.8 5.3 28 28 A L E -BC 35 52B 50 24,-3.4 24,-2.4 -2,-0.5 2,-0.7 -0.956 20.2-139.8-121.6 131.3 15.5 21.0 4.6 29 29 A N E > - C 0 51B 41 5,-2.6 4,-2.1 -2,-0.4 22,-0.2 -0.799 11.9-158.5 -88.2 116.8 17.8 24.0 5.1 30 30 A K T 4 S+ 0 0 84 20,-2.4 21,-0.1 -2,-0.7 -1,-0.1 0.623 88.1 46.1 -72.7 -13.8 20.0 24.1 2.1 31 31 A I T 4 S+ 0 0 109 19,-0.6 -1,-0.2 3,-0.1 20,-0.1 0.826 126.9 21.8 -94.2 -47.9 22.7 26.1 3.9 32 32 A S T 4 S- 0 0 68 18,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.588 94.1-126.9-100.2 -9.7 23.0 24.3 7.2 33 33 A N < + 0 0 128 -4,-2.1 -3,-0.1 1,-0.2 2,-0.0 0.456 51.0 161.4 67.4 10.1 21.6 20.9 6.2 34 34 A E - 0 0 123 -6,-0.1 -5,-2.6 -5,-0.1 2,-0.4 -0.322 29.3-146.2 -59.2 137.3 19.1 21.0 9.1 35 35 A R E -B 28 0B 141 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.926 14.7-174.0-109.3 127.2 16.2 18.6 8.7 36 36 A W E +B 27 0B 124 -9,-3.0 -9,-2.9 -2,-0.4 2,-0.3 -0.964 15.8 166.5-126.7 111.1 12.8 19.6 10.0 37 37 A L E +B 26 0B 13 -2,-0.5 -31,-0.5 -11,-0.2 2,-0.3 -0.923 12.9 101.4-126.3 148.1 10.2 16.8 9.8 38 38 A G E -B 25 0B 4 -13,-1.3 -13,-2.4 -2,-0.3 2,-0.3 -0.989 62.7 -56.2 170.5-167.4 6.7 16.2 11.3 39 39 A c E +B 24 0B 18 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.3 -0.767 49.9 177.6 -94.5 148.8 3.0 16.3 10.8 40 40 A A E -B 23 0B 18 -17,-2.6 -17,-2.3 -2,-0.3 -18,-0.1 -0.999 38.9-143.3-153.5 151.6 1.1 19.4 9.7 41 41 A K S S+ 0 0 126 -2,-0.3 2,-0.4 -20,-0.3 -19,-0.2 0.798 97.9 32.6 -74.6 -36.0 -2.3 20.7 8.9 42 42 A T + 0 0 113 -19,-0.1 2,-0.3 -21,-0.1 -1,-0.1 -0.939 66.6 175.1-123.4 146.5 -0.9 22.9 6.1 43 43 A d - 0 0 25 -2,-0.4 2,-0.4 -3,-0.1 12,-0.1 -0.934 7.2-172.1-157.2 124.1 2.0 22.3 3.9 44 44 A T - 0 0 104 -2,-0.3 2,-0.1 10,-0.1 -2,-0.0 -0.979 28.6-120.6-115.8 128.9 3.4 24.3 1.0 45 45 A E - 0 0 113 -2,-0.4 2,-0.4 7,-0.0 9,-0.2 -0.516 34.0-170.0 -70.3 141.9 6.1 23.0 -1.2 46 46 A I E +D 53 0B 41 7,-1.8 7,-2.6 -2,-0.1 2,-0.0 -0.991 23.5 170.1-135.6 139.3 9.2 25.3 -1.2 47 47 A D E +D 52 0B 120 -2,-0.4 5,-0.2 5,-0.2 2,-0.1 -0.513 31.7 138.6-148.4 81.4 12.3 25.4 -3.4 48 48 A T S S- 0 0 62 3,-2.6 -18,-0.1 -2,-0.0 -2,-0.0 -0.456 70.6 -80.9-114.2-174.8 14.3 28.6 -2.7 49 49 A W S S+ 0 0 192 1,-0.2 3,-0.1 -2,-0.1 -1,-0.0 0.825 128.9 18.8 -59.2 -33.4 17.9 29.5 -2.2 50 50 A N S S+ 0 0 48 1,-0.2 -20,-2.4 -20,-0.1 -19,-0.6 0.587 119.0 57.0-116.2 -13.2 17.8 28.4 1.4 51 51 A V E -C 29 0B 14 -22,-0.2 -3,-2.6 -21,-0.1 2,-0.4 -0.980 42.5-179.0-132.7 134.8 14.7 26.0 1.8 52 52 A Y E +CD 28 47B 80 -24,-2.4 -24,-3.4 -2,-0.4 2,-0.4 -0.998 16.3 176.4-118.5 130.1 13.4 22.8 0.3 53 53 A N E -CD 27 46B 6 -7,-2.6 -7,-1.8 -2,-0.4 2,-0.4 -0.982 7.5-171.5-137.8 134.2 10.1 21.5 1.6 54 54 A K E -C 26 0B 89 -28,-1.9 -28,-1.9 -2,-0.4 2,-0.4 -0.913 8.2-153.5-120.7 143.6 8.2 18.5 0.4 55 55 A d E +C 25 0B 19 -2,-0.4 2,-0.3 -30,-0.2 -30,-0.2 -0.909 16.0 170.0-118.6 140.9 4.7 17.5 1.4 56 56 A e E -C 24 0B 26 -32,-2.1 -32,-2.9 -2,-0.4 6,-0.1 -0.971 24.8-147.4-149.3 161.2 3.1 14.0 1.5 57 57 A T + 0 0 84 -2,-0.3 2,-0.3 -34,-0.2 -34,-0.1 0.168 62.5 83.7-126.2 24.3 -0.1 12.5 2.8 58 58 A T S > S- 0 0 88 -34,-0.1 3,-1.7 1,-0.1 4,-0.2 -0.879 87.6 -69.9-129.4 162.3 0.5 8.9 3.9 59 59 A N T 3 S- 0 0 87 -2,-0.3 -56,-0.2 1,-0.3 -1,-0.1 -0.107 112.5 -12.2 -52.0 126.4 1.9 7.2 7.0 60 60 A L T 3 S+ 0 0 33 -58,-3.0 -1,-0.3 1,-0.1 -57,-0.2 0.810 88.6 142.7 53.7 37.5 5.7 7.7 7.5 61 61 A e < + 0 0 32 -3,-1.7 2,-1.6 -59,-0.3 -1,-0.1 0.678 44.5 84.8 -80.7 -19.2 6.0 9.1 4.0 62 62 A N 0 0 4 1,-0.2 -1,-0.2 -4,-0.2 -37,-0.1 -0.424 360.0 360.0 -88.5 62.7 8.6 11.8 4.9 63 63 A T 0 0 134 -2,-1.6 -1,-0.2 -3,-0.1 -2,-0.1 0.644 360.0 360.0 -79.9 360.0 11.7 9.5 4.6