==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-MAR-04 1VCL . COMPND 2 MOLECULE: HEMOLYTIC LECTIN CEL-III; . SOURCE 2 ORGANISM_SCIENTIFIC: CUCUMARIA ECHINATA; . AUTHOR T.UCHIDA,T.YAMASAKI,S.ETO,H.SUGAWARA,G.KURISU,A.NAKAGAWA, . 864 2 24 24 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 59.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 294 34.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 65 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 22 16 8 20 4 0 0 2 2 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 . 4 4 0 2 2 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 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 X 0 0 40 0, 0.0 364,-0.1 0, 0.0 50,-0.0 0.000 360.0 360.0 360.0 92.1 -9.8 49.2 29.0 2 2 A V + 0 0 56 362,-0.3 2,-0.3 2,-0.1 76,-0.1 0.927 360.0 22.3 -54.5 -52.2 -7.4 47.8 31.6 3 3 A L S S- 0 0 44 399,-0.0 2,-1.0 0, 0.0 3,-0.1 -0.766 102.1 -97.0-105.4 158.9 -6.3 45.1 29.1 4 4 A a + 0 0 21 -2,-0.3 398,-0.1 1,-0.2 -2,-0.1 -0.711 48.5 171.1 -75.9 107.3 -6.6 45.5 25.3 5 5 A T + 0 0 0 -2,-1.0 399,-2.5 1,-0.2 -1,-0.2 0.537 69.2 48.7 -96.4 -9.8 -9.9 43.5 24.9 6 6 A N S S+ 0 0 26 397,-0.2 44,-1.8 -3,-0.1 -1,-0.2 -0.441 75.7 174.3-127.2 58.8 -10.4 44.4 21.2 7 7 A P E -A 49 0A 10 0, 0.0 411,-0.6 0, 0.0 42,-0.3 -0.324 20.1-170.5 -67.7 150.0 -7.0 43.7 19.5 8 8 A L E S- 0 0 23 40,-3.2 2,-0.3 1,-0.4 41,-0.2 0.541 70.8 -2.2-108.9 -19.5 -6.7 44.0 15.7 9 9 A D E -A 48 0A 29 39,-1.1 39,-2.9 339,-0.1 -1,-0.4 -0.933 52.3-161.8-169.1 146.4 -3.2 42.5 15.3 10 10 A I E +A 47 0A 8 334,-0.3 2,-0.3 -2,-0.3 37,-0.2 -0.987 46.2 77.3-134.3 128.2 -0.3 41.1 17.3 11 11 A G E S-A 46 0A 2 35,-2.1 35,-2.3 -2,-0.4 2,-0.2 -0.976 79.9 -31.0 166.6-170.6 3.2 40.7 16.0 12 12 A E - 0 0 16 135,-0.3 135,-2.4 -2,-0.3 2,-0.7 -0.493 50.4-141.5 -68.6 135.3 6.5 42.5 15.2 13 13 A L E -C 146 0B 3 31,-0.5 9,-2.8 9,-0.4 2,-0.3 -0.900 26.8-165.4 -99.0 117.1 6.1 46.1 14.1 14 14 A R E -CD 145 21B 3 131,-3.5 131,-2.2 -2,-0.7 2,-0.4 -0.789 22.7-119.0-108.3 145.7 8.6 46.7 11.3 15 15 A S E > -C 144 0B 0 5,-2.2 4,-2.2 -2,-0.3 129,-0.2 -0.669 16.6-146.4 -72.1 128.2 9.9 49.8 9.7 16 16 A F T 4 S+ 0 0 30 127,-2.7 125,-0.2 -2,-0.4 -1,-0.1 0.895 97.9 49.7 -59.9 -39.5 9.1 49.8 6.0 17 17 A K T 4 S+ 0 0 99 123,-0.5 -1,-0.2 126,-0.5 124,-0.1 0.958 130.2 11.6 -66.8 -54.7 12.4 51.6 5.3 18 18 A S T 4 S- 0 0 31 109,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.638 85.5-131.5-102.7 -19.8 14.9 49.5 7.2 19 19 A K < + 0 0 64 -4,-2.2 -3,-0.1 1,-0.3 108,-0.1 0.423 60.7 140.5 72.3 4.9 12.9 46.3 8.1 20 20 A Q - 0 0 50 107,-0.3 -5,-2.2 1,-0.1 -1,-0.3 -0.325 55.8-105.0 -69.2 156.1 14.1 46.7 11.7 21 21 A b E -DE 14 36B 0 15,-2.1 15,-1.9 -7,-0.2 2,-0.6 -0.607 23.7-114.8 -81.0 144.2 11.8 46.0 14.6 22 22 A V E - E 0 35B 2 -9,-2.8 2,-0.4 -2,-0.3 -9,-0.4 -0.723 50.1-167.7 -70.7 120.0 10.2 48.7 16.7 23 23 A D E - E 0 34B 16 11,-3.0 11,-2.4 -2,-0.6 2,-0.4 -0.912 28.2-144.6-128.5 136.4 11.8 47.9 20.0 24 24 A I E - E 0 33B 1 -2,-0.4 9,-0.2 9,-0.2 5,-0.1 -0.847 47.4 -97.6 -93.8 136.0 11.4 48.8 23.7 25 25 A V S S- 0 0 80 7,-2.5 3,-0.4 -2,-0.4 5,-0.3 -0.262 90.7 -7.2 -55.2 139.8 14.8 49.0 25.4 26 26 A G S S- 0 0 34 1,-0.2 -2,-0.2 2,-0.1 17,-0.1 -0.365 99.2 -77.0 68.5-148.6 15.6 45.8 27.3 27 27 A N S S+ 0 0 91 -2,-0.1 16,-0.2 16,-0.1 -1,-0.2 0.282 102.8 91.5-132.1 7.5 12.9 43.1 27.6 28 28 A Q S S- 0 0 76 -3,-0.4 -2,-0.1 2,-0.3 3,-0.1 0.505 90.2-119.6 -90.8 -1.8 10.5 44.3 30.3 29 29 A G S S+ 0 0 0 -4,-0.3 2,-0.4 1,-0.2 32,-0.2 0.578 81.9 96.0 77.8 9.7 8.1 46.2 27.9 30 30 A S + 0 0 36 -5,-0.3 2,-0.3 28,-0.1 -2,-0.3 -0.990 60.6 35.9-131.9 140.2 8.6 49.6 29.6 31 31 A G E S+L 75 0C 18 44,-2.4 44,-3.4 -2,-0.4 760,-0.0 -0.774 89.5 1.6 123.6-161.8 10.9 52.4 28.6 32 32 A N E -L 74 0C 53 -2,-0.3 -7,-2.5 42,-0.2 2,-0.4 -0.232 57.1-141.6 -67.6 147.8 12.2 54.1 25.5 33 33 A I E +E 24 0B 0 40,-1.5 98,-1.9 98,-0.3 40,-0.3 -0.921 36.5 136.0-114.4 131.2 11.3 53.0 22.0 34 34 A A E -EF 23 130B 23 -11,-2.4 -11,-3.0 -2,-0.4 96,-0.2 -0.911 55.0 -74.0-153.3 177.9 13.7 52.8 19.1 35 35 A T E +E 22 0B 17 94,-2.3 2,-0.3 -2,-0.3 -13,-0.2 -0.538 54.4 154.1 -80.4 154.5 14.6 50.5 16.2 36 36 A Y E -E 21 0B 131 -15,-1.9 -15,-2.1 -2,-0.2 3,-0.0 -0.971 49.1 -71.6-163.0 164.7 16.6 47.3 16.8 37 37 A D - 0 0 65 -2,-0.3 2,-0.6 -17,-0.2 -17,-0.1 -0.311 59.4-102.4 -53.4 147.8 17.2 43.9 15.4 38 38 A b + 0 0 5 186,-0.1 -1,-0.1 1,-0.1 -15,-0.0 -0.705 44.3 176.0 -81.2 121.9 14.2 41.6 15.9 39 39 A D - 0 0 39 -2,-0.6 -1,-0.1 2,-0.1 -2,-0.1 0.288 42.7-115.8-117.9 9.1 15.1 39.3 18.8 40 40 A G + 0 0 50 1,-0.2 2,-0.1 184,-0.1 -2,-0.1 0.524 65.8 140.6 73.1 9.3 12.0 37.2 19.4 41 41 A L > - 0 0 71 1,-0.1 3,-1.5 3,-0.0 4,-0.3 -0.459 64.1-113.3 -87.6 158.7 11.3 38.6 22.8 42 42 A S G > S+ 0 0 54 1,-0.3 3,-1.2 2,-0.2 15,-1.1 0.757 110.8 66.2 -67.1 -23.4 7.7 39.4 24.1 43 43 A D G 3 S+ 0 0 0 1,-0.3 -1,-0.3 14,-0.2 16,-0.1 0.751 98.6 53.9 -67.8 -23.0 8.3 43.2 24.2 44 44 A Q G < S+ 0 0 1 -3,-1.5 2,-1.2 -21,-0.1 -31,-0.5 0.417 83.3 96.6 -91.6 -1.8 8.7 43.3 20.4 45 45 A Q S < S- 0 0 30 -3,-1.2 12,-1.8 -4,-0.3 2,-0.3 -0.784 70.5-160.2 -85.3 94.2 5.3 41.5 20.1 46 46 A I E -AB 11 56A 1 -35,-2.3 -35,-2.1 -2,-1.2 2,-0.6 -0.586 10.2-144.8 -83.8 139.8 3.3 44.7 19.5 47 47 A I E -AB 10 55A 19 8,-2.3 8,-2.6 -2,-0.3 2,-1.0 -0.927 2.6-155.3-108.0 111.4 -0.5 44.7 20.1 48 48 A I E -AB 9 54A 35 -39,-2.9 -40,-3.2 -2,-0.6 -39,-1.1 -0.790 25.7-153.4 -84.9 103.0 -2.4 47.0 17.7 49 49 A a E > -A 7 0A 6 4,-2.2 3,-2.0 -2,-1.0 -39,-0.0 -0.649 21.8-135.7 -89.3 141.0 -5.4 47.7 19.9 50 50 A G T 3 S+ 0 0 14 -44,-1.8 -1,-0.1 -2,-0.3 4,-0.0 0.727 103.8 67.0 -62.9 -22.4 -8.9 48.5 18.7 51 51 A D T 3 S- 0 0 24 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.456 123.3-101.2 -76.6 2.3 -9.1 51.3 21.3 52 52 A G S < S+ 0 0 12 -3,-2.0 38,-1.9 1,-0.4 -2,-0.1 0.108 85.2 122.1 96.3 -16.6 -6.4 53.2 19.5 53 53 A T - 0 0 1 36,-0.2 -4,-2.2 -5,-0.1 2,-0.5 -0.300 54.0-144.5 -77.8 159.4 -3.6 52.2 21.8 54 54 A I E +B 48 0A 6 34,-0.3 9,-2.4 9,-0.2 -6,-0.2 -0.993 32.9 161.7-122.8 117.5 -0.4 50.3 20.9 55 55 A R E -B 47 0A 0 -8,-2.6 -8,-2.3 -2,-0.5 2,-0.3 -0.443 24.8-132.7-121.1-169.5 0.7 47.9 23.6 56 56 A N E -B 46 0A 3 3,-0.7 -10,-0.2 5,-0.4 5,-0.2 -0.971 21.2-116.8-148.0 167.8 3.0 44.9 23.8 57 57 A E S S+ 0 0 51 -12,-1.8 -14,-0.2 -15,-1.1 3,-0.1 0.607 106.5 60.8 -83.2 -16.7 3.1 41.4 25.2 58 58 A A S S+ 0 0 35 -16,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.886 122.0 4.1 -76.4 -41.9 5.9 41.9 27.8 59 59 A R S S- 0 0 36 -30,-0.2 2,-2.5 -17,-0.2 -3,-0.7 -0.996 73.2-117.4-145.9 142.0 4.0 44.6 29.7 60 60 A N S S+ 0 0 56 -2,-0.3 18,-0.5 -3,-0.1 2,-0.3 -0.411 71.7 128.4 -78.8 63.5 0.5 46.0 29.4 61 61 A Y E -M 77 0C 4 -2,-2.5 -5,-0.4 -5,-0.2 2,-0.3 -0.778 51.0-124.1-119.4 165.1 1.9 49.6 28.6 62 62 A c E -M 76 0C 0 14,-3.0 14,-2.4 -2,-0.3 2,-0.3 -0.849 23.5-105.4-118.4 143.5 1.1 52.0 25.8 63 63 A F E -M 75 0C 0 -9,-2.4 -9,-0.2 -2,-0.3 12,-0.2 -0.546 52.6-178.4 -62.0 124.2 3.1 53.8 23.1 64 64 A T E -M 74 0C 23 10,-2.7 10,-2.3 -2,-0.3 2,-0.2 -0.994 29.5-129.4-140.7 124.9 3.1 57.3 24.5 65 65 A P E -M 73 0C 16 0, 0.0 2,-1.3 0, 0.0 8,-0.2 -0.548 24.9-130.7 -71.8 139.8 4.6 60.6 23.3 66 66 A D S S- 0 0 112 6,-2.9 6,-0.5 -2,-0.2 2,-0.1 -0.742 76.8 -25.2 -94.7 84.2 6.6 62.3 26.0 67 67 A G S S- 0 0 52 -2,-1.3 2,-0.2 4,-0.1 4,-0.1 -0.376 92.5 -58.0 99.7 179.3 5.1 65.8 25.7 68 68 A S S S+ 0 0 117 -2,-0.1 2,-0.1 2,-0.1 -2,-0.0 -0.505 95.2 16.8 -98.9 166.7 3.2 67.6 22.9 69 69 A G S S+ 0 0 31 -2,-0.2 2,-0.4 2,-0.1 64,-0.1 -0.417 125.8 0.2 72.4-152.4 4.4 68.6 19.4 70 70 A N S S+ 0 0 85 -2,-0.1 2,-0.3 62,-0.1 64,-0.2 -0.592 93.6 156.4 -65.6 122.8 7.4 66.7 18.1 71 71 A A E -G 133 0B 17 62,-0.9 62,-2.3 -2,-0.4 -4,-0.1 -0.988 46.3 -93.2-151.0 155.1 8.3 64.4 21.0 72 72 A N E -G 132 0B 51 -6,-0.5 -6,-2.9 -2,-0.3 2,-0.4 -0.338 38.0-135.8 -63.8 150.0 10.0 61.2 22.0 73 73 A V E + M 0 65C 0 58,-1.9 -40,-1.5 -40,-0.3 2,-0.3 -0.962 29.6 167.0-115.3 131.9 7.9 58.0 22.1 74 74 A M E -LM 32 64C 48 -10,-2.3 -10,-2.7 -2,-0.4 2,-0.7 -0.891 40.9-106.3-133.6 163.2 8.2 55.6 25.0 75 75 A S E +LM 31 63C 2 -44,-3.4 -44,-2.4 -2,-0.3 -12,-0.2 -0.864 58.3 146.4 -92.2 116.6 6.3 52.6 26.4 76 76 A S E - M 0 62C 33 -14,-2.4 -14,-3.0 -2,-0.7 530,-0.1 -0.885 52.0 -50.2-146.1 171.2 4.6 53.8 29.6 77 77 A P E - M 0 61C 24 0, 0.0 2,-0.4 0, 0.0 -16,-0.2 -0.164 56.6-118.9 -49.0 130.9 1.4 53.3 31.7 78 78 A c - 0 0 22 -18,-0.5 2,-0.5 -76,-0.1 527,-0.2 -0.624 22.7-133.2 -68.4 126.8 -1.8 53.5 29.7 79 79 A T + 0 0 71 -2,-0.4 9,-0.1 1,-0.1 -1,-0.0 -0.766 31.4 171.7 -84.0 121.9 -4.0 56.4 31.0 80 80 A L + 0 0 30 -2,-0.5 4,-0.2 4,-0.2 -1,-0.1 0.677 33.4 107.7-108.3 -22.8 -7.6 55.0 31.4 81 81 A Y S S- 0 0 183 1,-0.2 -1,-0.2 2,-0.1 3,-0.0 -0.965 92.6 -3.7-129.2 135.6 -9.6 57.7 33.2 82 82 A P S S- 0 0 137 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.969 139.3 -42.0 -74.7 -17.4 -11.6 59.6 32.5 83 83 A E S S- 0 0 128 -82,-0.0 -2,-0.1 0, 0.0 3,-0.0 -0.943 73.0 -74.8-152.7 169.5 -10.9 58.0 29.1 84 84 A I - 0 0 10 -2,-0.3 -4,-0.2 -4,-0.2 -6,-0.0 -0.632 62.0-120.2 -65.9 125.4 -7.8 57.0 27.2 85 85 A P > - 0 0 33 0, 0.0 3,-1.9 0, 0.0 29,-0.1 -0.345 11.2-118.7 -72.7 153.0 -6.4 60.3 26.0 86 86 A S G > S+ 0 0 48 1,-0.3 3,-1.4 2,-0.2 29,-1.0 0.737 111.5 71.5 -62.9 -22.2 -6.1 61.0 22.3 87 87 A S G 3 S+ 0 0 49 1,-0.3 -1,-0.3 27,-0.2 29,-0.1 0.730 101.1 43.8 -63.9 -25.6 -2.3 61.4 23.0 88 88 A Q G < S+ 0 0 4 -3,-1.9 2,-0.4 -24,-0.1 -34,-0.3 0.153 101.9 87.1-104.2 16.6 -2.1 57.6 23.5 89 89 A R < - 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