==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 13-JUN-07 2Z48 . COMPND 2 MOLECULE: HEMOLYTIC LECTIN CEL-III; . SOURCE 2 ORGANISM_SCIENTIFIC: CUCUMARIA ECHINATA; . AUTHOR T.HATAKEYAMA,H.UNNO,S.ETO,H.HIDEMURA,T.UCHIDA,Y.KOUZUMA . 862 2 24 24 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36985.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 501 58.1 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 . 291 33.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.4 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 . 2 0.2 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 . 62 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 6.4 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 1 3 0 0 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 . 27 10 9 19 5 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 4 0 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 2 A V 0 0 88 0, 0.0 363,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -72.1 -9.0 10.4 16.5 2 3 A L - 0 0 56 1,-0.1 2,-0.8 2,-0.0 3,-0.1 -0.269 360.0 -84.2 -63.6 163.7 -7.4 8.3 13.7 3 4 A a - 0 0 17 1,-0.2 -1,-0.1 2,-0.0 398,-0.0 -0.708 46.2-177.7 -74.2 111.3 -8.6 9.0 10.2 4 5 A T S S+ 0 0 2 -2,-0.8 399,-2.4 1,-0.2 -1,-0.2 0.577 76.3 48.5 -87.2 -13.2 -11.8 6.9 9.9 5 6 A N S S+ 0 0 23 397,-0.2 44,-2.0 -3,-0.1 -1,-0.2 -0.418 75.8 173.0-127.5 59.5 -12.4 7.8 6.2 6 7 A P E -A 48 0A 11 0, 0.0 411,-0.6 0, 0.0 42,-0.2 -0.296 19.6-168.3 -67.9 152.1 -9.1 7.4 4.4 7 8 A L E S- 0 0 20 40,-3.5 2,-0.3 1,-0.4 41,-0.2 0.647 70.0 -2.1-108.6 -28.8 -8.9 7.7 0.6 8 9 A D E -A 47 0A 31 39,-1.1 39,-2.9 339,-0.1 -1,-0.4 -0.975 53.4-160.8-163.5 144.5 -5.4 6.4 -0.1 9 10 A I E +A 46 0A 8 334,-0.3 2,-0.3 -2,-0.3 37,-0.2 -0.977 46.3 76.3-132.4 122.8 -2.4 5.0 1.8 10 11 A G E S-A 45 0A 3 35,-2.1 35,-2.5 -2,-0.4 2,-0.2 -0.980 79.5 -29.1 173.0-167.6 1.1 4.8 0.3 11 12 A E - 0 0 12 135,-0.3 135,-2.6 -2,-0.3 2,-0.7 -0.475 49.4-145.1 -66.3 129.1 4.3 6.6 -0.6 12 13 A L E -C 145 0B 3 31,-0.5 9,-3.1 9,-0.3 2,-0.3 -0.903 28.9-172.0 -95.3 118.2 3.7 10.2 -1.6 13 14 A R E -CD 144 20B 6 131,-3.7 131,-2.5 -2,-0.7 2,-0.4 -0.839 27.3-109.4-118.6 150.2 6.2 11.0 -4.4 14 15 A S E > -C 143 0B 0 5,-2.5 4,-1.8 -2,-0.3 129,-0.2 -0.590 16.5-147.4 -67.8 126.8 7.4 13.9 -6.3 15 16 A F T 4 S+ 0 0 29 127,-2.7 125,-0.2 -2,-0.4 -1,-0.1 0.869 99.1 47.4 -56.3 -39.4 6.3 14.0 -10.0 16 17 A K T 4 S+ 0 0 94 123,-0.5 -1,-0.1 126,-0.4 124,-0.1 0.974 130.9 11.2 -69.7 -60.3 9.6 15.7 -10.8 17 18 A S T 4 S- 0 0 32 109,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.574 87.0-131.3-100.4 -15.1 12.3 13.7 -9.0 18 19 A K < + 0 0 76 -4,-1.8 -3,-0.1 1,-0.2 108,-0.1 0.544 58.9 145.3 65.7 10.8 10.2 10.6 -8.0 19 20 A Q - 0 0 45 107,-0.3 -5,-2.5 1,-0.1 -1,-0.2 -0.347 53.8-103.6 -69.3 154.5 11.6 11.0 -4.5 20 21 A b E -DE 13 35B 1 15,-2.0 15,-1.9 -7,-0.2 2,-0.6 -0.577 24.8-117.5 -77.5 144.6 9.5 10.2 -1.4 21 22 A V E - E 0 34B 2 -9,-3.1 2,-0.4 -2,-0.2 -9,-0.3 -0.769 49.5-163.9 -78.3 118.6 7.9 13.0 0.7 22 23 A D E - E 0 33B 15 11,-3.3 11,-2.4 -2,-0.6 2,-0.5 -0.901 27.5-146.8-124.2 136.5 9.7 12.2 3.9 23 24 A I E - E 0 32B 1 -2,-0.4 9,-0.2 9,-0.2 5,-0.2 -0.855 45.3-100.2 -93.9 131.7 9.3 13.1 7.6 24 25 A V S S- 0 0 74 7,-2.4 3,-0.4 -2,-0.5 5,-0.4 -0.178 89.0 -4.6 -52.6 142.4 12.7 13.3 9.3 25 26 A G S S- 0 0 54 1,-0.2 -2,-0.2 2,-0.1 17,-0.1 -0.356 97.7 -79.4 70.4-151.5 13.6 10.2 11.3 26 27 A N S S+ 0 0 90 16,-0.1 -1,-0.2 -2,-0.1 16,-0.2 0.222 103.8 87.5-135.6 13.7 11.1 7.4 11.6 27 28 A Q S S- 0 0 138 -3,-0.4 -2,-0.1 2,-0.3 3,-0.1 0.491 95.0-113.5 -97.6 -6.0 8.6 8.5 14.3 28 29 A G S S+ 0 0 0 -4,-0.3 2,-0.3 1,-0.2 32,-0.2 0.640 83.2 93.5 85.3 16.6 6.2 10.4 12.1 29 30 A S + 0 0 38 -5,-0.4 -2,-0.3 -6,-0.1 2,-0.2 -0.989 56.3 48.6-139.1 145.7 6.8 13.9 13.4 30 31 A G E S-L 74 0C 19 44,-2.1 44,-3.1 -2,-0.3 -5,-0.0 -0.720 88.0 -9.4 123.3-171.6 9.1 16.7 12.4 31 32 A N E -L 73 0C 46 42,-0.2 -7,-2.4 -2,-0.2 2,-0.4 -0.172 58.0-137.4 -62.7 152.8 10.1 18.5 9.2 32 33 A I E +E 23 0B 0 40,-1.7 98,-1.8 98,-0.4 40,-0.3 -0.938 38.6 137.4-113.2 132.0 9.0 17.3 5.8 33 34 A A E -EF 22 129B 19 -11,-2.4 -11,-3.3 -2,-0.4 96,-0.2 -0.912 55.2 -73.7-156.0 176.5 11.4 17.2 2.8 34 35 A T E +E 21 0B 17 94,-2.1 2,-0.3 -2,-0.3 -13,-0.2 -0.522 54.6 158.4 -78.7 153.5 12.3 14.9 -0.0 35 36 A Y E -E 20 0B 133 -15,-1.9 -15,-2.0 -2,-0.2 3,-0.1 -0.972 48.1 -75.3-159.7 162.6 14.3 11.7 0.6 36 37 A D - 0 0 72 -2,-0.3 2,-0.4 -17,-0.2 -17,-0.1 -0.342 58.9-103.3 -53.5 141.9 15.0 8.3 -0.9 37 38 A b + 0 0 4 1,-0.1 -1,-0.1 186,-0.1 -15,-0.0 -0.599 45.3 175.4 -69.8 124.8 12.1 6.0 -0.3 38 39 A D - 0 0 48 -2,-0.4 -1,-0.1 2,-0.1 -2,-0.1 0.346 42.2-116.9-122.2 5.4 13.1 3.8 2.5 39 40 A G + 0 0 54 1,-0.2 2,-0.1 184,-0.1 -2,-0.1 0.490 64.0 141.9 79.1 4.0 10.1 1.6 3.2 40 41 A L > - 0 0 70 1,-0.1 3,-1.6 3,-0.0 4,-0.3 -0.424 63.5-113.1 -79.6 155.8 9.5 2.9 6.8 41 42 A S G > S+ 0 0 59 1,-0.3 15,-1.1 2,-0.2 3,-1.1 0.728 111.9 66.6 -64.2 -25.4 5.9 3.5 8.1 42 43 A D G 3 S+ 0 0 0 1,-0.2 -1,-0.3 14,-0.2 16,-0.1 0.755 97.5 55.3 -65.2 -24.4 6.4 7.3 8.3 43 44 A Q G < S+ 0 0 1 -3,-1.6 2,-1.2 12,-0.1 -31,-0.5 0.457 82.5 96.2 -88.4 -2.6 6.6 7.3 4.5 44 45 A Q S < S- 0 0 29 -3,-1.1 12,-1.9 -4,-0.3 2,-0.2 -0.760 70.9-159.9 -83.1 92.6 3.3 5.6 4.3 45 46 A I E -AB 10 55A 0 -35,-2.5 -35,-2.1 -2,-1.2 2,-0.6 -0.556 8.0-145.8 -81.0 140.9 1.2 8.7 3.8 46 47 A I E -AB 9 54A 21 8,-2.5 8,-2.6 -2,-0.2 2,-0.9 -0.933 1.3-154.7-110.8 118.8 -2.5 8.6 4.6 47 48 A I E -AB 8 53A 32 -39,-2.9 -40,-3.5 -2,-0.6 -39,-1.1 -0.832 23.7-151.8 -92.1 108.3 -4.7 10.8 2.4 48 49 A a E > -A 6 0A 4 4,-2.2 3,-2.0 -2,-0.9 -39,-0.0 -0.665 19.8-134.3 -91.1 140.4 -7.7 11.4 4.7 49 50 A G T 3 S+ 0 0 5 -44,-2.0 -1,-0.1 -2,-0.3 -2,-0.0 0.693 105.3 65.6 -61.8 -21.0 -11.3 12.1 3.5 50 51 A D T 3 S- 0 0 37 2,-0.1 -1,-0.3 -45,-0.0 3,-0.1 0.397 122.5-102.9 -78.7 0.3 -11.4 15.0 6.0 51 52 A G S < S+ 0 0 13 -3,-2.0 38,-2.1 1,-0.4 -2,-0.1 0.191 83.9 120.7 99.8 -17.4 -8.8 16.9 4.1 52 53 A T - 0 0 1 36,-0.2 -4,-2.2 -5,-0.1 2,-0.5 -0.361 55.1-140.4 -78.6 159.2 -5.8 16.1 6.4 53 54 A I E +B 47 0A 7 34,-0.3 9,-2.7 9,-0.3 -6,-0.2 -0.987 33.2 161.7-121.1 119.2 -2.7 14.3 5.3 54 55 A R E -B 46 0A 5 -8,-2.6 -8,-2.5 -2,-0.5 2,-0.3 -0.373 24.8-129.9-121.0-163.3 -1.3 11.9 7.9 55 56 A N E -B 45 0A 3 3,-0.7 -10,-0.2 5,-0.4 5,-0.2 -0.971 21.9-114.4-155.2 163.3 1.1 8.9 8.1 56 57 A E S S+ 0 0 56 -12,-1.9 -14,-0.2 -15,-1.1 3,-0.1 0.643 107.4 58.5 -81.9 -14.5 1.2 5.4 9.4 57 58 A A S S+ 0 0 38 -16,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.854 121.0 5.0 -81.0 -36.0 4.0 5.9 12.0 58 59 A R S S- 0 0 107 -30,-0.1 2,-2.4 -17,-0.1 -3,-0.7 -0.995 71.3-114.8-151.8 143.6 2.1 8.6 14.0 59 60 A N S S+ 0 0 61 -2,-0.3 18,-0.6 -3,-0.1 2,-0.3 -0.334 72.2 128.4 -77.8 59.1 -1.4 10.2 13.9 60 61 A Y E -M 76 0C 43 -2,-2.4 -5,-0.4 -32,-0.2 2,-0.3 -0.746 50.2-128.6-113.7 163.5 0.1 13.7 13.0 61 62 A c E -M 75 0C 0 14,-3.2 14,-2.4 -2,-0.3 2,-0.3 -0.859 22.5-105.9-119.1 140.6 -0.9 16.0 10.1 62 63 A F E +M 74 0C 0 -9,-2.7 -9,-0.3 -2,-0.3 12,-0.2 -0.545 53.0 179.1 -56.9 125.5 1.0 17.8 7.4 63 64 A T E -M 73 0C 23 10,-2.9 10,-2.4 -2,-0.3 2,-0.2 -0.996 30.5-128.7-143.5 127.3 0.9 21.4 8.7 64 65 A P E -M 72 0C 14 0, 0.0 2,-1.6 0, 0.0 8,-0.3 -0.579 25.9-128.5 -73.5 138.8 2.3 24.7 7.4 65 66 A D S S- 0 0 115 6,-3.5 6,-0.5 -2,-0.2 2,-0.2 -0.623 73.1 -35.7 -92.2 77.5 4.4 26.5 10.0 66 67 A G S S- 0 0 51 -2,-1.6 4,-0.2 4,-0.1 2,-0.1 -0.488 89.8 -44.9 104.8-173.8 2.6 29.9 9.8 67 68 A S S S+ 0 0 117 -2,-0.2 -2,-0.0 2,-0.1 48,-0.0 -0.390 96.0 17.3 -90.9 170.6 1.1 32.0 7.1 68 69 A G S S- 0 0 34 1,-0.1 2,-1.9 -2,-0.1 64,-0.1 -0.269 124.9 -6.0 67.9-154.0 2.3 32.9 3.6 69 70 A N S S+ 0 0 83 62,-0.1 2,-0.2 -5,-0.0 64,-0.1 -0.512 94.4 165.3 -75.9 84.3 5.1 30.9 2.0 70 71 A A - 0 0 14 -2,-1.9 62,-2.8 -4,-0.2 2,-0.1 -0.488 40.7 -96.8-105.9 167.1 5.8 28.7 5.0 71 72 A N B -G 131 0B 57 -6,-0.5 -6,-3.5 60,-0.3 2,-0.4 -0.459 35.1-136.0 -73.5 151.6 7.6 25.5 5.9 72 73 A V E + M 0 64C 0 58,-2.0 -40,-1.7 -40,-0.3 2,-0.3 -0.948 29.3 165.7-115.5 133.6 5.6 22.3 6.2 73 74 A M E -LM 31 63C 54 -10,-2.4 -10,-2.9 -2,-0.4 2,-0.7 -0.885 44.5-102.4-134.3 167.0 6.1 19.8 9.0 74 75 A S E +LM 30 62C 3 -44,-3.1 -44,-2.1 -2,-0.3 -12,-0.2 -0.881 58.2 160.0 -94.2 111.7 4.3 16.8 10.5 75 76 A S E - M 0 61C 30 -14,-2.4 -14,-3.2 -2,-0.7 3,-0.1 -0.824 46.6 -64.7-131.3 164.1 2.6 18.2 13.6 76 77 A P E - M 0 60C 67 0, 0.0 2,-0.5 0, 0.0 -16,-0.2 -0.198 55.6-114.1 -52.7 137.7 -0.2 17.3 16.0 77 78 A c - 0 0 22 -18,-0.6 2,-0.6 -3,-0.0 -14,-0.0 -0.658 23.1-133.8 -75.2 123.5 -3.7 17.4 14.3 78 79 A T + 0 0 68 -2,-0.5 9,-0.1 1,-0.2 -1,-0.0 -0.713 33.4 167.3 -80.1 117.2 -5.9 20.1 15.7 79 80 A L + 0 0 67 -2,-0.6 4,-0.2 1,-0.2 -1,-0.2 0.717 38.2 102.9-100.7 -29.7 -9.3 18.5 16.3 80 81 A Y S S- 0 0 188 1,-0.2 -1,-0.2 2,-0.1 3,-0.0 -0.951 93.3 -0.9-124.8 136.0 -11.0 21.2 18.4 81 82 A P S S- 0 0 128 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.937 138.1 -46.5 -68.7 -26.4 -13.1 23.3 17.9 82 83 A E S S- 0 0 137 285,-0.0 -2,-0.1 0, 0.0 3,-0.0 -0.933 71.7 -71.8-156.8 168.4 -12.8 21.7 14.4 83 84 A I - 0 0 39 -2,-0.3 -4,-0.2 -4,-0.2 5,-0.0 -0.618 61.3-121.3 -68.4 122.9 -10.0 20.7 12.0 84 85 A P > - 0 0 34 0, 0.0 3,-1.7 0, 0.0 29,-0.1 -0.344 9.6-122.1 -69.4 151.1 -8.6 24.1 10.9 85 86 A S G > S+ 0 0 57 1,-0.3 3,-1.7 2,-0.2 29,-0.8 0.792 110.7 68.9 -58.6 -28.1 -8.6 24.8 7.1 86 87 A S G 3 S+ 0 0 45 1,-0.3 -1,-0.3 27,-0.2 29,-0.1 0.669 99.8 47.0 -67.1 -18.6 -4.8 25.3 7.5 87 88 A Q G < S+ 0 0 4 -3,-1.7 2,-0.4 -24,-0.1 -34,-0.3 0.163 100.4 89.3-103.9 15.2 -4.4 21.5 8.1 88 89 A R < - 0 0 76 -3,-1.7 25,-3.0 -36,-0.1 26,-0.4 -0.901 56.2-169.1-120.0 145.7 -6.7 20.6 5.2 89 90 A W E -H 112 0B 19 -38,-2.1 2,-0.3 -2,-0.4 23,-0.2 -0.958 6.8-162.2-137.1 143.4 -5.7 20.1 1.6 90 91 A R E -H 111 0B 132 21,-2.7 21,-3.1 -2,-0.3 2,-0.4 -0.853 27.8-108.6-120.6 162.9 -7.4 19.7 -1.8 91 92 A Q E -H 110 0B 111 -2,-0.3 19,-0.2 19,-0.2 3,-0.1 -0.743 35.5-176.5 -89.8 137.7 -6.2 18.3 -5.1 92 93 A G E - 0 0 25 17,-2.0 -1,-0.1 -2,-0.4 50,-0.0 0.225 48.4 -8.8-101.6-131.8 -5.6 20.8 -8.0 93 94 A R E - 0 0 105 15,-0.1 16,-1.8 1,-0.1 -1,-0.4 -0.209 69.9-133.9 -69.8 156.6 -4.6 20.2 -11.5 94 95 A R E -H 108 0B 163 14,-0.2 2,-0.4 -3,-0.1 14,-0.2 -0.835 19.9-173.8-120.3 151.6 -3.6 16.7 -12.6 95 96 A K E -H 107 0B 72 12,-2.7 12,-3.3 -2,-0.3 2,-0.3 -0.987 11.9-158.7-136.9 132.2 -0.8 15.1 -14.7 96 97 A T E +H 106 0B 78 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.841 17.7 164.2-109.6 151.4 -0.7 11.4 -15.6 97 98 A F E -H 105 0B 34 8,-1.7 8,-3.3 -2,-0.3 2,-0.6 -0.981 37.7-116.8-157.7 160.2 2.5 9.5 -16.5 98 99 A T E -H 104 0B 76 -2,-0.3 6,-0.2 6,-0.2 -2,-0.0 -0.917 37.0-142.3-102.8 122.3 3.8 5.9 -17.0 99 100 A D > - 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