==== 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 HYDROLASE 21-NOV-04 1WCS . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA RANGELI; . AUTHOR G.PARIS,L.RATIER,M.F.AMAYA,T.NGUYEN,P.M.ALZARI,C.FRASCH . 628 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23983.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 414 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 227 36.1 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 2.2 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 . 1 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 . 79 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 5 8 1 5 4 6 4 5 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 . 2 0 4 1 1 0 1 1 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 A 0 0 75 0, 0.0 3,-0.1 0, 0.0 335,-0.1 0.000 360.0 360.0 360.0 139.9 28.5 23.2 35.5 2 2 A A - 0 0 92 333,-0.2 2,-0.2 1,-0.1 335,-0.1 0.802 360.0 -11.5 -96.3 -42.5 29.0 26.8 36.7 3 3 A S S S- 0 0 41 336,-0.1 333,-0.4 334,-0.1 2,-0.3 -0.630 115.7 -21.2-137.1-159.6 28.2 28.4 33.4 4 4 A L S S- 0 0 25 334,-0.6 4,-0.2 -2,-0.2 333,-0.2 -0.329 79.0-107.5 -60.6 115.4 27.7 27.3 29.7 5 5 A A > - 0 0 9 331,-0.4 3,-1.6 -2,-0.3 372,-0.4 -0.092 37.1-103.1 -49.3 127.5 29.4 24.0 29.3 6 6 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.171 111.5 40.0 -48.6 142.3 32.6 24.2 27.3 7 7 A G T 3 S+ 0 0 67 1,-0.4 369,-0.3 -3,-0.1 2,-0.3 0.385 102.1 95.6 89.9 -3.3 32.1 22.9 23.8 8 8 A S < + 0 0 13 -3,-1.6 -1,-0.4 -4,-0.2 2,-0.3 -0.875 49.4 156.3-117.3 151.6 28.7 24.6 23.8 9 9 A S E -A 374 0A 72 365,-1.4 365,-3.7 -2,-0.3 2,-0.3 -0.961 19.6-139.2-166.8-179.4 28.0 28.1 22.4 10 10 A R E -A 373 0A 64 -2,-0.3 2,-0.3 363,-0.3 363,-0.2 -0.964 5.8-150.7-154.2 156.3 25.5 30.6 21.0 11 11 A V E -A 372 0A 88 361,-2.3 361,-2.9 -2,-0.3 2,-1.3 -0.976 36.1-109.0-132.5 152.5 24.5 33.4 18.6 12 12 A E E +A 371 0A 71 -2,-0.3 3,-0.3 359,-0.2 359,-0.2 -0.649 40.4 172.5 -80.3 92.4 22.0 36.2 18.9 13 13 A L E S+ 0 0 17 -2,-1.3 2,-0.5 357,-1.0 -1,-0.2 0.804 76.2 31.8 -75.9 -36.5 19.3 35.0 16.6 14 14 A F E S-A 370 0A 1 356,-1.7 356,-1.9 -3,-0.1 2,-0.4 -0.892 85.6-164.2-123.2 97.3 16.8 37.7 17.4 15 15 A K >> - 0 0 88 -2,-0.5 4,-1.8 -3,-0.3 3,-1.3 -0.710 21.2-116.3 -88.1 130.2 18.9 40.9 18.1 16 16 A R T 34 S+ 0 0 64 -2,-0.4 20,-0.2 1,-0.3 21,-0.2 -0.247 94.9 0.5 -58.0 147.4 17.2 43.8 19.9 17 17 A K T 34 S+ 0 0 125 18,-1.6 -1,-0.3 19,-1.5 19,-0.2 0.747 130.3 67.0 45.1 30.1 17.0 47.0 17.9 18 18 A N T <4 S+ 0 0 107 -3,-1.3 2,-0.7 17,-0.6 -1,-0.2 0.591 70.4 76.1-139.8 -51.9 18.7 45.2 15.1 19 19 A S < - 0 0 16 -4,-1.8 16,-0.2 16,-0.2 -1,-0.2 -0.638 64.0-148.6 -80.5 110.8 16.9 42.4 13.3 20 20 A T - 0 0 51 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.418 9.2-156.4 -65.7 154.4 14.3 43.6 10.9 21 21 A V E -D 33 0B 1 12,-1.7 12,-2.1 10,-0.2 2,-1.2 -0.973 32.6 -97.8-128.2 150.6 11.2 41.4 10.4 22 22 A P E -D 32 0B 26 0, 0.0 2,-0.4 0, 0.0 10,-0.2 -0.495 46.4-165.9 -75.8 96.1 9.0 41.5 7.3 23 23 A F E -D 31 0B 5 8,-2.7 8,-3.3 -2,-1.2 2,-0.7 -0.682 9.9-140.4 -86.9 134.6 6.2 43.8 8.5 24 24 A E E -D 30 0B 65 -2,-0.4 6,-0.2 6,-0.2 4,-0.2 -0.819 12.9-139.2-106.6 113.8 3.0 43.8 6.4 25 25 A E > - 0 0 52 4,-3.3 3,-1.5 -2,-0.7 -1,-0.0 -0.289 30.9-101.9 -65.8 144.2 1.2 47.0 5.8 26 26 A S T 3 S+ 0 0 98 1,-0.3 2,-0.7 2,-0.1 -1,-0.1 0.816 124.7 53.6 -10.5 -64.1 -2.6 47.5 5.8 27 27 A N T 3 S- 0 0 123 1,-0.1 2,-1.5 2,-0.0 -1,-0.3 -0.294 123.2-100.8 -87.8 46.1 -2.3 47.5 2.0 28 28 A G S < S+ 0 0 36 -3,-1.5 -2,-0.1 -2,-0.7 -1,-0.1 0.078 78.4 134.2 70.2 -27.7 -0.3 44.2 1.6 29 29 A T - 0 0 63 -2,-1.5 -4,-3.3 -5,-0.1 2,-0.5 -0.216 50.2-133.6 -55.3 143.4 3.1 45.8 1.1 30 30 A I E -D 24 0B 105 -6,-0.2 2,-0.4 2,-0.0 -6,-0.2 -0.897 23.1-176.4-109.9 127.2 6.1 44.3 3.1 31 31 A R E -D 23 0B 108 -8,-3.3 -8,-2.7 -2,-0.5 2,-1.1 -0.980 31.5-120.5-129.5 130.0 8.5 46.6 5.0 32 32 A E E -D 22 0B 116 -2,-0.4 2,-0.4 -10,-0.2 -12,-0.1 -0.568 40.8-169.5 -70.1 101.0 11.6 45.6 6.9 33 33 A R E -D 21 0B 30 -12,-2.1 -12,-1.7 -2,-1.1 2,-0.0 -0.802 20.1-124.1-100.6 132.5 10.8 47.0 10.4 34 34 A V - 0 0 82 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.353 23.7-144.0 -64.4 149.6 13.2 47.2 13.3 35 35 A V - 0 0 0 -20,-0.3 -18,-1.6 -16,-0.2 -17,-0.6 -0.990 8.0-156.4-123.5 127.2 12.2 45.4 16.5 36 36 A H S S- 0 0 42 22,-2.8 -19,-1.5 21,-0.6 2,-0.3 0.995 77.5 -1.4 -58.8 -75.1 13.0 46.8 20.0 37 37 A S E -E 57 0C 0 20,-1.5 20,-2.5 -21,-0.2 2,-0.4 -0.806 56.6-152.8-114.3 153.7 12.8 43.5 21.9 38 38 A F E +E 56 0C 0 330,-3.0 2,-0.2 -2,-0.3 18,-0.2 -0.990 31.0 163.4-117.9 140.9 12.1 39.9 21.0 39 39 A R E +E 55 0C 13 16,-1.4 16,-2.3 -2,-0.4 331,-0.1 -0.848 37.5 51.4-144.7 173.2 10.7 37.8 23.9 40 40 A I E - 0 0 0 -2,-0.2 -1,-0.2 14,-0.2 2,-0.2 0.975 68.1-158.2 55.9 66.6 8.9 34.6 24.7 41 41 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.485 18.9 174.3 -74.6 143.2 11.1 32.0 22.8 42 42 A T E -E 53 0C 0 11,-1.0 11,-2.9 -2,-0.2 2,-0.5 -0.903 6.3-173.2-146.1 123.1 9.8 28.7 21.8 43 43 A I E +E 52 0C 2 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 15.6 159.0-119.0 120.6 11.9 26.4 19.7 44 44 A V E -E 51 0C 15 7,-2.1 7,-2.6 -2,-0.5 2,-0.5 -0.813 36.7-115.6-127.9 168.9 10.4 23.1 18.4 45 45 A N E -E 50 0C 52 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.948 22.7-171.8-110.2 127.4 11.2 20.7 15.5 46 46 A V E > S-E 49 0C 0 3,-3.3 3,-2.2 -2,-0.5 62,-0.1 -0.889 70.8 -42.6-119.3 102.2 8.7 20.2 12.7 47 47 A D T 3 S- 0 0 87 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 0.799 122.6 -40.8 59.1 34.5 9.6 17.4 10.3 48 48 A G T 3 S+ 0 0 27 1,-0.3 2,-0.4 96,-0.0 29,-0.3 0.170 117.5 110.1 97.5 -19.2 13.3 18.3 10.2 49 49 A V E < -E 46 0C 0 -3,-2.2 -3,-3.3 27,-0.1 2,-0.6 -0.772 66.3-135.0 -87.3 131.7 12.7 22.1 10.1 50 50 A M E -EF 45 74C 1 24,-2.5 24,-1.6 -2,-0.4 2,-0.6 -0.800 21.7-159.7 -82.2 120.5 13.7 24.0 13.2 51 51 A V E -EF 44 73C 0 -7,-2.6 -7,-2.1 -2,-0.6 2,-0.5 -0.917 7.6-169.0-107.3 124.5 10.9 26.5 14.1 52 52 A A E -EF 43 72C 0 20,-2.4 20,-2.2 -2,-0.6 2,-0.4 -0.952 7.4-171.7-111.8 124.0 11.7 29.4 16.3 53 53 A I E +EF 42 71C 0 -11,-2.9 -11,-1.0 -2,-0.5 2,-0.3 -0.942 13.6 152.4-120.0 131.3 8.7 31.5 17.6 54 54 A A E - F 0 70C 0 16,-2.3 16,-4.2 -2,-0.4 2,-0.3 -0.989 47.8 -96.5-151.7 158.8 8.8 34.8 19.4 55 55 A D E -EF 39 69C 0 -16,-2.3 -16,-1.4 -2,-0.3 2,-0.7 -0.631 31.2-149.3 -63.1 128.9 7.0 38.0 20.2 56 56 A A E -EF 38 68C 0 12,-2.8 12,-1.3 -2,-0.3 2,-1.1 -0.965 14.2-165.6 -98.1 106.2 8.3 40.7 17.9 57 57 A R E -EF 37 67C 1 -20,-2.5 -20,-1.5 -2,-0.7 -21,-0.6 -0.790 5.4-171.3-100.7 93.4 7.9 43.6 20.3 58 58 A Y + 0 0 5 8,-1.7 -22,-2.8 -2,-1.1 -1,-0.2 0.908 69.4 16.2 -57.1 -60.7 8.2 46.4 17.9 59 59 A E S S- 0 0 114 7,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.913 126.2 -2.6 -87.1 -47.5 8.4 49.6 19.9 60 60 A T - 0 0 38 2,-0.2 -1,-0.2 6,-0.1 -23,-0.1 -0.934 61.0-114.2-145.3 162.1 9.1 48.6 23.5 61 61 A S S S+ 0 0 13 305,-0.3 2,-0.3 -2,-0.3 4,-0.1 0.380 72.5 126.5 -79.0 2.2 9.6 45.6 25.7 62 62 A F - 0 0 139 1,-0.2 3,-0.2 2,-0.1 -2,-0.2 -0.491 69.4-128.6 -69.1 125.0 6.4 46.4 27.7 63 63 A D S S+ 0 0 57 -2,-0.3 2,-0.6 1,-0.3 -1,-0.2 0.705 107.8 54.9 -37.2 -29.7 4.0 43.4 27.8 64 64 A N S S+ 0 0 24 57,-0.1 -1,-0.3 2,-0.1 2,-0.2 -0.702 89.0 97.9-115.6 73.3 1.4 45.9 26.5 65 65 A S S S- 0 0 7 -2,-0.6 2,-0.8 -3,-0.2 30,-0.1 -0.673 87.1 -54.2-139.6-166.5 3.0 47.3 23.4 66 66 A F S S+ 0 0 18 -2,-0.2 -8,-1.7 28,-0.1 -7,-0.4 -0.684 70.2 165.4 -86.3 109.2 2.8 46.7 19.6 67 67 A I E +F 57 0C 0 29,-0.9 31,-0.4 -2,-0.8 2,-0.3 -0.906 21.9 173.3-131.2 154.0 3.4 43.0 19.1 68 68 A E E -F 56 0C 0 -12,-1.3 -12,-2.8 -2,-0.3 2,-0.4 -0.958 43.0 -95.2-147.4 156.0 3.1 40.3 16.5 69 69 A T E -FG 55 87C 0 18,-1.5 18,-1.4 -2,-0.3 17,-1.2 -0.608 41.2-159.1 -79.1 125.3 4.3 36.6 16.4 70 70 A A E -FG 54 85C 1 -16,-4.2 -16,-2.3 -2,-0.4 2,-0.4 -0.802 5.1-163.2-107.6 148.1 7.6 36.3 14.6 71 71 A V E -FG 53 84C 0 13,-2.1 13,-3.4 -2,-0.3 2,-0.4 -0.995 11.6-179.8-138.0 131.9 8.9 33.2 13.1 72 72 A K E -FG 52 83C 23 -20,-2.2 -20,-2.4 -2,-0.4 2,-0.3 -0.997 15.4-172.7-123.7 126.5 12.5 32.2 12.0 73 73 A Y E -FG 51 82C 16 9,-2.1 9,-2.6 -2,-0.4 2,-0.3 -0.904 8.0-167.6-128.2 156.7 13.0 28.7 10.5 74 74 A S E -F 50 0C 2 -24,-1.6 -24,-2.5 -2,-0.3 3,-0.3 -0.999 20.1-174.4-143.3 133.9 16.0 26.6 9.4 75 75 A V S S+ 0 0 43 -2,-0.3 6,-0.1 -26,-0.2 -1,-0.1 0.369 87.1 61.5-104.7 4.0 16.6 23.4 7.4 76 76 A D S > S- 0 0 66 4,-0.4 3,-1.1 -26,-0.1 -1,-0.1 -0.183 122.8 -88.3-122.1 40.0 20.3 23.3 8.1 77 77 A D T 3 S- 0 0 48 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.873 89.2 -47.5 56.2 45.6 20.3 22.9 11.9 78 78 A G T 3 S+ 0 0 8 2,-0.3 -1,-0.2 -28,-0.1 3,-0.1 0.466 107.8 121.7 79.7 3.5 20.3 26.6 12.7 79 79 A A S < S+ 0 0 71 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.799 85.9 7.1 -64.0 -33.0 23.1 27.3 10.2 80 80 A T S S- 0 0 73 2,-0.0 -4,-0.4 0, 0.0 2,-0.3 -0.984 73.8-147.6-149.9 154.4 20.7 29.7 8.4 81 81 A W - 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