==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 25-JUN-01 1JGK . COMPND 2 MOLECULE: CANDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS; . AUTHOR R.P.VENKITAKRISHNAN,K.V.R.CHARY,M.R.KINI,G.GOVIL . 66 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5136.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 43.9 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 . 18 27.3 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 . 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 . 7 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.0 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+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 1 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 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 0 124 0, 0.0 18,-0.9 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 84.9 10.8 12.0 -1.6 2 2 A K E -A 18 0A 114 16,-0.2 64,-0.4 17,-0.1 2,-0.3 -0.643 360.0-143.2-118.9 178.9 10.0 8.8 -3.4 3 3 A a E -A 17 0A 0 14,-2.5 14,-2.2 -2,-0.2 2,-0.5 -0.957 10.2-136.9-148.5 127.4 8.2 5.5 -2.6 4 4 A K E -A 16 0A 113 -2,-0.3 2,-0.5 12,-0.3 12,-0.3 -0.697 20.8-158.7 -85.3 126.7 8.9 1.9 -3.6 5 5 A I E +A 15 0A 19 10,-2.1 10,-2.1 -2,-0.5 2,-0.3 -0.894 26.5 141.8-108.5 129.8 5.8 -0.1 -4.6 6 6 A b - 0 0 21 -2,-0.5 2,-0.7 8,-0.3 5,-0.2 -0.992 50.3-107.5-160.1 154.2 5.7 -3.9 -4.6 7 7 A N > - 0 0 4 3,-0.3 3,-1.4 -2,-0.3 33,-0.1 -0.760 36.7-131.0 -90.5 117.1 3.4 -6.8 -3.7 8 8 A F T 3 S+ 0 0 160 -2,-0.7 31,-0.3 1,-0.3 4,-0.1 -0.238 93.3 22.5 -61.0 153.0 4.4 -8.5 -0.4 9 9 A D T 3 S+ 0 0 166 1,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.666 139.6 36.0 64.3 10.4 4.6 -12.3 -0.6 10 10 A T S < S- 0 0 56 -3,-1.4 2,-1.1 0, 0.0 -3,-0.3 0.122 74.0-167.1 176.8 46.6 5.0 -11.8 -4.4 11 11 A b + 0 0 83 1,-0.2 -3,-0.1 -5,-0.2 -2,-0.1 -0.205 31.9 147.0 -49.2 90.5 7.1 -8.7 -5.2 12 12 A R S S+ 0 0 177 -2,-1.1 -1,-0.2 -4,-0.1 -6,-0.1 0.610 70.0 35.7-104.7 -16.0 6.2 -8.6 -8.9 13 13 A A + 0 0 35 -3,-0.2 -7,-0.2 2,-0.1 3,-0.1 0.858 60.7 169.6-100.5 -65.4 6.2 -4.8 -9.3 14 14 A G + 0 0 38 1,-0.2 2,-0.6 -9,-0.1 -8,-0.3 0.905 28.7 153.5 53.6 39.3 9.0 -3.3 -7.1 15 15 A E E -A 5 0A 141 -10,-2.1 -10,-2.1 -11,-0.0 2,-0.3 -0.875 28.4-160.9-104.6 121.7 8.4 -0.0 -8.9 16 16 A L E +A 4 0A 77 -2,-0.6 -12,-0.3 -12,-0.3 2,-0.2 -0.725 19.3 156.4 -99.5 150.0 9.3 3.2 -7.0 17 17 A K E -A 3 0A 94 -14,-2.2 -14,-2.5 -2,-0.3 2,-0.4 -0.707 38.4 -86.3-148.2-160.0 8.0 6.6 -7.9 18 18 A V E +A 2 0A 99 -16,-0.3 -16,-0.2 -2,-0.2 25,-0.1 -0.940 56.2 122.4-124.7 146.6 7.4 10.1 -6.3 19 19 A c + 0 0 36 -18,-0.9 2,-2.3 -2,-0.4 3,-0.3 0.251 46.1 94.7-165.2 -45.9 4.3 11.4 -4.4 20 20 A A + 0 0 2 46,-0.7 -1,-0.1 1,-0.2 5,-0.1 -0.349 41.8 141.3 -63.3 82.1 5.2 12.6 -0.9 21 21 A S S S- 0 0 110 -2,-2.3 -1,-0.2 -3,-0.1 4,-0.1 0.582 81.4 -52.1-101.1 -11.6 5.6 16.3 -2.0 22 22 A G S S+ 0 0 67 -3,-0.3 -2,-0.1 2,-0.2 -3,-0.0 -0.279 130.8 23.0 176.3 -79.6 4.0 17.8 1.1 23 23 A E S S+ 0 0 174 2,-0.0 2,-0.4 0, 0.0 -3,-0.1 -0.126 104.8 91.1-103.4 39.1 0.5 16.6 2.3 24 24 A K + 0 0 108 -5,-0.1 2,-0.3 21,-0.0 -2,-0.2 -0.984 47.1 174.7-133.8 144.3 0.7 13.2 0.5 25 25 A Y E -B 44 0B 46 19,-3.2 19,-2.3 -2,-0.4 2,-0.3 -0.862 36.2 -91.3-138.9 174.4 1.9 9.8 1.7 26 26 A a E -BC 43 60B 0 34,-2.3 34,-2.2 39,-1.3 2,-0.5 -0.705 33.4-155.6 -91.2 140.2 2.1 6.2 0.5 27 27 A F E - C 0 59B 23 15,-3.3 2,-0.5 -2,-0.3 32,-0.2 -0.940 11.7-178.8-119.4 119.5 -0.8 3.8 1.3 28 28 A K E + C 0 58B 51 30,-3.2 30,-1.8 -2,-0.5 2,-0.2 -0.951 13.2 159.2-117.9 124.3 -0.3 0.0 1.4 29 29 A E E -DC 40 57B 29 11,-2.5 11,-2.3 -2,-0.5 2,-0.4 -0.789 29.8-137.5-133.5 178.5 -3.2 -2.3 2.1 30 30 A S E -DC 39 56B 21 26,-2.2 26,-2.2 9,-0.3 9,-0.3 -0.897 12.3-150.0-144.5 112.7 -4.2 -6.0 1.7 31 31 A W E -D 38 0B 114 7,-2.7 7,-2.6 -2,-0.4 2,-0.2 -0.585 16.2-142.5 -81.9 142.0 -7.6 -7.1 0.6 32 32 A R + 0 0 142 -2,-0.3 5,-0.1 5,-0.2 23,-0.1 -0.623 30.0 156.6-100.7 162.9 -8.8 -10.6 1.8 33 33 A E - 0 0 137 -2,-0.2 -1,-0.1 21,-0.1 4,-0.1 0.307 55.9 -93.5-145.6 -73.8 -10.8 -13.2 -0.1 34 34 A A S S+ 0 0 83 2,-0.3 3,-0.1 0, 0.0 -2,-0.0 0.160 112.5 41.0 168.9 -26.8 -10.7 -16.8 0.9 35 35 A R S S- 0 0 234 1,-0.4 2,-0.2 0, 0.0 -3,-0.0 0.347 127.5 -9.1-121.8 3.1 -8.0 -18.5 -1.2 36 36 A G - 0 0 42 2,-0.0 -1,-0.4 0, 0.0 -2,-0.3 -0.643 65.0-122.4 165.9 134.5 -5.3 -15.8 -1.1 37 37 A T - 0 0 79 -2,-0.2 2,-0.5 -5,-0.1 -5,-0.2 -0.560 20.7-142.5 -89.4 156.5 -5.0 -12.1 -0.0 38 38 A R E -D 31 0B 135 -7,-2.6 -7,-2.7 -2,-0.2 2,-0.5 -0.953 6.3-147.9-123.2 119.4 -4.0 -9.3 -2.4 39 39 A I E -D 30 0B 28 -2,-0.5 2,-0.3 -9,-0.3 -9,-0.3 -0.696 16.6-164.7 -85.9 129.1 -1.7 -6.5 -1.3 40 40 A E E -D 29 0B 82 -11,-2.3 -11,-2.5 -2,-0.5 2,-0.1 -0.861 5.6-172.6-113.5 148.3 -2.4 -3.1 -3.0 41 41 A R + 0 0 75 -2,-0.3 -13,-0.1 -13,-0.2 2,-0.1 -0.444 18.1 136.5-121.1-162.9 -0.2 -0.0 -3.1 42 42 A G - 0 0 26 -2,-0.1 -15,-3.3 2,-0.0 2,-0.5 -0.301 44.3-112.9 130.5 143.7 -0.5 3.6 -4.3 43 43 A c E +B 26 0B 22 -17,-0.3 -17,-0.3 -2,-0.1 2,-0.2 -0.912 57.3 110.2-111.0 128.8 0.5 7.0 -3.0 44 44 A A E S-B 25 0B 39 -19,-2.3 -19,-3.2 -2,-0.5 3,-0.1 -0.659 70.9 -92.0-160.3-142.0 -2.2 9.6 -2.0 45 45 A A S S+ 0 0 56 -21,-0.2 2,-0.5 -2,-0.2 -19,-0.1 0.229 89.6 88.2-138.9 11.2 -3.7 11.2 1.1 46 46 A T - 0 0 99 -21,-0.2 -1,-0.1 2,-0.0 -2,-0.0 -0.945 46.0-177.7-118.4 121.4 -6.6 8.9 2.0 47 47 A d + 0 0 52 -2,-0.5 12,-0.1 -3,-0.1 10,-0.1 -0.694 14.5 178.8-118.7 81.1 -6.1 5.9 4.3 48 48 A P - 0 0 75 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 -0.177 12.1-148.5 -73.1 169.9 -9.4 4.1 4.6 49 49 A K - 0 0 166 8,-0.0 2,-0.3 -20,-0.0 7,-0.1 -0.334 5.0-142.1-121.7-154.5 -9.8 0.9 6.6 50 50 A G + 0 0 25 5,-0.2 7,-0.1 -2,-0.1 -19,-0.0 -0.883 29.3 154.5-157.7-171.5 -11.9 -2.3 6.4 51 51 A S S S+ 0 0 104 -2,-0.3 -1,-0.1 0, 0.0 0, 0.0 -0.059 70.3 70.5 169.6 -52.7 -13.8 -4.8 8.6 52 52 A V S S+ 0 0 129 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.781 123.3 19.0 -60.8 -21.8 -16.6 -6.5 6.6 53 53 A Y S S- 0 0 152 2,-0.1 -1,-0.1 0, 0.0 -20,-0.1 0.755 104.4-117.1-113.7 -52.3 -13.9 -8.3 4.7 54 54 A G + 0 0 37 -22,-0.1 2,-0.1 1,-0.1 -21,-0.1 0.735 46.7 166.3 114.3 44.3 -10.7 -8.1 6.8 55 55 A L - 0 0 21 -24,-0.1 2,-0.3 -23,-0.1 -24,-0.3 -0.498 32.4-121.8 -87.2 160.3 -8.2 -6.1 4.6 56 56 A Y E -C 30 0B 160 -26,-2.2 -26,-2.2 -2,-0.1 2,-0.4 -0.797 22.7-163.9-103.4 144.7 -5.0 -4.6 6.0 57 57 A V E +C 29 0B 34 -2,-0.3 2,-0.3 -28,-0.3 -28,-0.2 -0.984 15.8 161.1-129.6 134.9 -4.1 -0.9 5.9 58 58 A L E -C 28 0B 88 -30,-1.8 -30,-3.2 -2,-0.4 2,-0.2 -0.861 14.2-166.8-154.4 115.6 -0.7 0.8 6.4 59 59 A d E -C 27 0B 55 -2,-0.3 2,-0.3 -32,-0.2 -32,-0.2 -0.583 9.4-170.7 -98.5 164.9 0.3 4.3 5.4 60 60 A e E -C 26 0B 30 -34,-2.2 -34,-2.3 5,-0.3 2,-0.3 -0.996 8.9-177.2-152.7 157.7 3.9 5.7 5.3 61 61 A T + 0 0 81 -2,-0.3 5,-0.4 5,-0.3 4,-0.3 -0.996 48.7 34.0-154.1 154.1 5.8 8.9 4.8 62 62 A T S > S+ 0 0 90 -2,-0.3 3,-0.5 3,-0.2 -1,-0.2 0.561 106.2 21.0 72.7 132.4 9.5 10.1 4.6 63 63 A D T 3 S- 0 0 129 1,-0.3 2,-3.3 2,-0.2 -2,-0.1 0.875 140.3 -30.6 43.4 102.4 12.2 8.0 3.0 64 64 A D T 3 S+ 0 0 78 1,-0.3 -1,-0.3 -62,-0.2 -2,-0.2 -0.260 136.9 72.1 59.9 -72.6 10.5 5.4 0.7 65 65 A e < 0 0 43 -2,-3.3 -39,-1.3 -3,-0.5 -5,-0.3 0.771 360.0 360.0 -43.3 -22.8 7.4 5.3 3.0 66 66 A N 0 0 6 -5,-0.4 -46,-0.7 -64,-0.4 -5,-0.3 -0.114 360.0 360.0 -37.9 360.0 6.9 8.8 1.5