==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 06-JUN-07 2JQP . COMPND 2 MOLECULE: WEAK TOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS; . AUTHOR S.VIVEKANANDAN,S.D.JOIS,R.M.KINI,L.R.P.TRONCONE,L.DE MAGALHA . 65 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 31 47.7 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 . 21 32.3 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 . 1 1.5 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 . 5 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 3.1 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 0 0 1 1 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 . 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 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 L 0 0 76 0, 0.0 16,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 151.6 2.1 0.0 -1.2 2 2 A T E +A 16 0A 47 14,-0.2 60,-2.6 15,-0.1 61,-0.5 -0.892 360.0 169.1-108.0 131.5 1.2 -1.6 -4.6 3 3 A a E -A 15 0A 1 12,-2.0 12,-1.8 -2,-0.5 2,-0.4 -0.986 33.9-114.7-140.6 149.5 3.3 -4.5 -6.0 4 4 A L E +A 14 0A 17 60,-1.5 2,-0.3 -2,-0.3 10,-0.3 -0.707 37.7 175.2 -86.9 129.3 2.9 -7.0 -8.9 5 5 A I E +A 13 0A 35 8,-3.2 8,-2.0 -2,-0.4 7,-0.0 -0.981 14.7 138.1-135.7 147.0 2.5 -10.6 -7.9 6 6 A b - 0 0 21 -2,-0.3 2,-2.2 6,-0.2 5,-0.2 -0.431 44.2-132.5 171.3 107.6 1.9 -13.9 -9.8 7 7 A P S S+ 0 0 93 0, 0.0 2,-0.3 0, 0.0 31,-0.1 -0.436 73.3 93.3 -69.8 78.0 3.5 -17.3 -9.4 8 8 A E S S- 0 0 120 -2,-2.2 3,-0.5 3,-0.3 -2,-0.0 -0.978 81.5-110.0-165.4 155.1 4.1 -17.9 -13.1 9 9 A K S S+ 0 0 137 -2,-0.3 2,-0.7 1,-0.3 -1,-0.2 0.978 111.6 17.7 -52.0 -69.1 6.8 -17.5 -15.8 10 10 A D S S+ 0 0 137 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 -0.829 104.5 89.1-112.0 93.3 5.1 -14.7 -17.8 11 11 A b + 0 0 56 -2,-0.7 -3,-0.3 -3,-0.5 2,-0.3 -0.810 37.6 179.2 178.9 138.6 2.4 -13.1 -15.6 12 12 A Q - 0 0 133 -2,-0.2 2,-0.5 -5,-0.1 -6,-0.2 -0.902 5.9-169.3-154.0 120.1 2.1 -10.2 -13.1 13 13 A K E -A 5 0A 149 -8,-2.0 -8,-3.2 -2,-0.3 -10,-0.1 -0.937 29.6-114.1-114.8 131.0 -1.0 -9.0 -11.3 14 14 A V E -A 4 0A 92 -2,-0.5 2,-0.3 -10,-0.3 -10,-0.2 -0.301 39.5-177.3 -60.6 140.1 -1.2 -5.8 -9.3 15 15 A H E -A 3 0A 101 -12,-1.8 -12,-2.0 2,-0.0 2,-0.5 -0.943 24.2-132.4-139.2 159.8 -1.6 -6.2 -5.5 16 16 A T E -A 2 0A 83 -2,-0.3 2,-1.2 -14,-0.2 -14,-0.2 -0.938 6.4-164.2-119.7 111.6 -2.1 -4.1 -2.4 17 17 A c + 0 0 7 -16,-2.4 2,-0.8 -2,-0.5 -15,-0.1 -0.323 25.0 168.9 -87.6 53.0 0.1 -4.9 0.6 18 18 A R + 0 0 192 -2,-1.2 2,-0.3 2,-0.1 4,-0.1 -0.564 37.3 73.0 -71.7 106.0 -2.1 -2.8 2.9 19 19 A N S S- 0 0 122 -2,-0.8 24,-0.1 2,-0.4 -2,-0.1 -0.973 103.4 -47.4 175.6-169.3 -1.0 -3.6 6.4 20 20 A E S S+ 0 0 167 -2,-0.3 -2,-0.1 22,-0.1 23,-0.0 0.757 114.4 80.0 -56.4 -24.2 1.7 -3.3 9.0 21 21 A E - 0 0 38 1,-0.1 -2,-0.4 -4,-0.1 23,-0.2 0.038 54.3-177.7 -72.2-173.5 4.1 -4.1 6.2 22 22 A K + 0 0 147 21,-2.5 22,-0.2 1,-0.5 2,-0.2 0.350 60.2 54.9-154.5 -43.3 5.4 -1.8 3.5 23 23 A I E S-B 43 0B 23 20,-2.5 20,-2.6 36,-0.1 2,-0.5 -0.558 70.4-130.2-100.7 167.2 7.6 -3.6 1.1 24 24 A a E -BC 42 58B 2 34,-2.2 34,-2.1 18,-0.2 2,-0.3 -0.973 19.7-168.4-123.7 122.8 7.0 -6.8 -1.0 25 25 A V E -BC 41 57B 3 16,-2.6 16,-2.6 -2,-0.5 2,-0.4 -0.849 2.5-161.1-110.9 145.8 9.4 -9.7 -1.1 26 26 A K E -BC 40 56B 19 30,-2.8 30,-2.3 -2,-0.3 2,-0.4 -0.973 6.1-175.0-127.9 140.9 9.4 -12.7 -3.4 27 27 A R E +BC 39 55B 133 12,-3.2 12,-1.4 -2,-0.4 2,-0.3 -0.987 10.1 164.0-138.9 127.0 11.0 -16.1 -3.1 28 28 A F E -BC 38 54B 37 26,-2.1 26,-2.2 -2,-0.4 2,-0.4 -0.964 23.3-140.6-140.1 156.1 11.1 -18.9 -5.7 29 29 A Y E -B 37 0B 81 8,-2.8 8,-2.1 -2,-0.3 2,-0.4 -0.952 14.5-178.4-121.7 138.6 13.0 -22.1 -6.3 30 30 A D E +B 36 0B 66 -2,-0.4 2,-0.2 22,-0.3 6,-0.2 -0.936 20.5 137.6-139.9 114.2 14.3 -23.5 -9.6 31 31 A K E > -B 35 0B 120 4,-1.4 4,-1.6 -2,-0.4 3,-0.1 -0.837 50.9 -74.3-142.9 179.6 16.2 -26.8 -9.9 32 32 A N T 4 S+ 0 0 137 -2,-0.2 -1,-0.3 2,-0.2 0, 0.0 0.159 98.3 63.3 -64.8-170.2 16.4 -29.9 -12.1 33 33 A Q T 4 S- 0 0 198 1,-0.2 -1,-0.2 2,-0.0 -2,-0.0 0.851 131.8 -65.7 56.8 35.7 13.9 -32.7 -12.1 34 34 A L T 4 S+ 0 0 160 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.971 87.3 162.9 50.4 68.0 11.3 -30.3 -13.4 35 35 A G E < +B 31 0B 27 -4,-1.6 -4,-1.4 2,-0.0 2,-0.3 -0.969 7.1 143.9-124.1 123.9 11.2 -28.1 -10.3 36 36 A W E +B 30 0B 103 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.822 9.3 158.4-160.2 115.1 9.8 -24.5 -10.2 37 37 A R E -B 29 0B 185 -8,-2.1 -8,-2.8 -2,-0.3 2,-0.3 -0.999 13.4-168.9-142.5 137.5 7.9 -22.8 -7.4 38 38 A A E +B 28 0B 17 -2,-0.3 2,-0.3 -10,-0.3 -10,-0.3 -0.901 7.0 173.5-125.7 154.5 7.3 -19.2 -6.5 39 39 A Q E -B 27 0B 153 -12,-1.4 -12,-3.2 -2,-0.3 2,-0.2 -0.885 8.6-164.8-163.0 127.3 5.9 -17.4 -3.5 40 40 A R E +B 26 0B 58 -2,-0.3 2,-0.3 -14,-0.3 -14,-0.2 -0.673 8.4 179.2-110.7 166.5 5.6 -13.7 -2.5 41 41 A G E -B 25 0B 30 -16,-2.6 -16,-2.6 -2,-0.2 2,-0.2 -0.936 27.3-114.4-167.9 143.0 4.8 -12.0 0.8 42 42 A c E +B 24 0B 48 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.2 -0.527 49.5 131.9 -81.1 146.8 4.4 -8.5 2.3 43 43 A A E -B 23 0B 33 -20,-2.6 -21,-2.5 -2,-0.2 -20,-2.5 -0.931 57.1-116.4-169.4-170.4 6.9 -7.3 5.0 44 44 A V S S+ 0 0 85 -2,-0.3 2,-0.3 -23,-0.2 -20,-0.1 0.133 87.7 62.2-132.4 16.7 9.1 -4.5 6.1 45 45 A S - 0 0 83 -22,-0.1 -23,-0.1 2,-0.0 -1,-0.0 -0.990 65.2-140.7-144.9 151.3 12.5 -6.1 5.8 46 46 A d + 0 0 72 -2,-0.3 11,-0.1 11,-0.1 9,-0.0 -0.736 33.5 174.6-115.8 82.3 14.7 -7.7 3.1 47 47 A P - 0 0 87 0, 0.0 2,-0.2 0, 0.0 10,-0.1 0.176 24.6-109.9 -69.7-166.2 16.4 -10.8 4.6 48 48 A K - 0 0 174 8,-0.0 2,-0.3 0, 0.0 8,-0.1 -0.568 25.2-164.4-120.5-175.2 18.5 -13.3 2.8 49 49 A A - 0 0 32 -2,-0.2 6,-0.1 4,-0.1 -22,-0.0 -0.939 37.4 -53.7-159.4 178.3 18.3 -17.0 1.7 50 50 A K - 0 0 121 -2,-0.3 5,-0.1 1,-0.1 -1,-0.0 -0.166 49.0-115.6 -60.2 155.4 20.2 -20.0 0.5 51 51 A P S S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.557 114.8 54.7 -69.7 -7.3 22.6 -19.6 -2.5 52 52 A N S S+ 0 0 92 2,-0.0 -22,-0.3 -23,-0.0 -2,-0.0 0.871 100.6 61.1 -92.0 -46.8 20.3 -22.1 -4.3 53 53 A E S S- 0 0 63 -24,-0.1 2,-0.4 1,-0.0 -24,-0.2 -0.160 80.7-123.6 -74.9 173.7 16.9 -20.3 -3.9 54 54 A T E +C 28 0B 40 -26,-2.2 -26,-2.1 2,-0.0 2,-0.4 -0.984 26.4 178.8-127.1 130.4 16.1 -16.8 -5.3 55 55 A V E +C 27 0B 40 -2,-0.4 2,-0.3 -28,-0.2 -28,-0.2 -0.976 5.5 164.5-131.7 144.3 14.8 -13.9 -3.3 56 56 A Q E -C 26 0B 75 -30,-2.3 -30,-2.8 -2,-0.4 2,-0.3 -0.916 8.2-174.7-160.9 130.3 14.0 -10.3 -4.2 57 57 A d E -C 25 0B 35 -2,-0.3 2,-0.3 -32,-0.3 -32,-0.3 -0.857 7.9-154.0-125.4 160.6 12.1 -7.5 -2.5 58 58 A e E -C 24 0B 23 -34,-2.1 -34,-2.2 -2,-0.3 6,-0.1 -0.992 14.8-169.5-137.4 143.6 11.0 -4.0 -3.5 59 59 A S + 0 0 91 -2,-0.3 2,-0.3 -36,-0.2 -36,-0.1 0.005 66.8 82.4-118.3 25.6 10.2 -0.8 -1.6 60 60 A T S >> S- 0 0 74 -36,-0.1 3,-1.7 -58,-0.0 4,-0.7 -0.918 87.7 -91.6-130.4 156.4 8.7 1.2 -4.4 61 61 A D T 34 S- 0 0 100 -2,-0.3 -58,-0.2 1,-0.3 -2,-0.1 -0.469 111.4 -1.8 -68.3 130.0 5.2 1.3 -6.1 62 62 A K T 34 S+ 0 0 131 -60,-2.6 -1,-0.3 -2,-0.2 -59,-0.2 0.701 107.2 112.1 62.4 18.5 4.9 -1.0 -9.1 63 63 A e T <4 + 0 0 46 -3,-1.7 2,-0.3 -61,-0.5 -2,-0.2 0.938 44.4 86.2 -84.5 -56.1 8.5 -2.0 -8.3 64 64 A N < 0 0 5 -4,-0.7 -60,-1.5 -62,-0.2 -2,-0.1 -0.278 360.0 360.0 -51.3 107.8 8.2 -5.6 -7.1 65 65 A K 0 0 189 -2,-0.3 -1,-0.2 -62,-0.1 -8,-0.0 0.693 360.0 360.0 -52.3 360.0 8.2 -7.5 -10.4