==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-JUL-05 2AH2 . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR M.F.AMAYA,A.G.WATTS,I.DAMAGER,A.WEHENKEL,T.NGUYEN,A.BUSCHIAZ . 624 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 407 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 240 38.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 2.1 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 . 55 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 4 9 1 7 4 7 2 5 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 . 2 0 2 1 1 0 0 0 1 0 0 0 0 0 0 1 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 48 0, 0.0 332,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 129.9 -16.6 -5.0 -1.3 2 2 A A > - 0 0 16 1,-0.1 3,-2.0 4,-0.1 371,-0.3 -0.158 360.0 -82.9 -65.7 160.9 -15.7 -8.8 -1.3 3 3 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.400 119.6 26.5 -62.1 132.7 -18.1 -11.7 -1.9 4 4 A G T 3 S+ 0 0 58 1,-0.4 368,-0.1 368,-0.1 2,-0.1 0.081 100.8 108.7 97.5 -19.0 -19.8 -12.5 1.3 5 5 A S < + 0 0 20 -3,-2.0 -1,-0.4 367,-0.1 2,-0.3 -0.440 43.1 177.7 -90.9 161.9 -19.4 -9.0 2.7 6 6 A S E -A 370 0A 62 364,-1.4 364,-3.1 -2,-0.1 2,-0.3 -0.972 7.3-160.3-156.3 165.7 -22.2 -6.5 3.2 7 7 A R E -A 369 0A 68 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.969 9.4-151.6-149.9 163.9 -22.8 -3.0 4.5 8 8 A V E -A 368 0A 78 360,-1.7 360,-2.5 -2,-0.3 2,-0.9 -0.935 34.6-110.6-127.8 155.8 -25.3 -0.5 5.7 9 9 A E E +A 367 0A 72 -2,-0.3 358,-0.2 358,-0.2 3,-0.2 -0.824 45.0 171.1 -80.7 104.8 -25.3 3.3 5.6 10 10 A L E S+ 0 0 17 356,-1.7 2,-0.7 -2,-0.9 357,-0.2 0.878 70.3 35.2 -85.9 -50.2 -24.8 3.9 9.4 11 11 A F E S-A 366 0A 0 355,-2.3 355,-2.1 -3,-0.2 2,-0.6 -0.918 88.9-158.8-105.1 99.8 -24.2 7.6 9.6 12 12 A K >> - 0 0 93 -2,-0.7 4,-2.6 -3,-0.2 3,-1.4 -0.745 13.6-124.2 -95.7 119.8 -26.6 8.8 6.8 13 13 A R T 34 S+ 0 0 56 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.263 91.3 4.2 -56.3 141.3 -26.0 12.2 5.3 14 14 A Q T 34 S+ 0 0 117 17,-2.1 -1,-0.3 18,-0.3 18,-0.2 0.723 132.8 55.7 54.4 28.3 -29.0 14.6 5.5 15 15 A S T <4 S+ 0 0 68 -3,-1.4 -2,-0.2 16,-0.6 -1,-0.2 0.448 75.3 85.8-150.0 -58.7 -31.0 12.0 7.4 16 16 A S < - 0 0 18 -4,-2.6 15,-1.9 15,-0.2 2,-0.3 -0.373 63.7-147.8 -63.3 138.8 -29.4 10.8 10.6 17 17 A K E -F 30 0B 110 13,-0.2 13,-0.2 -2,-0.1 11,-0.1 -0.751 11.7-166.7-107.0 152.7 -30.0 13.0 13.6 18 18 A V E -F 29 0B 1 11,-2.1 11,-3.0 -2,-0.3 2,-1.4 -0.904 37.5 -95.9-132.0 155.4 -27.9 13.7 16.7 19 19 A P E -F 28 0B 30 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.628 43.2-162.4 -76.6 91.4 -28.6 15.4 20.0 20 20 A F E -F 27 0B 22 7,-2.6 7,-2.3 -2,-1.4 2,-0.5 -0.646 3.8-159.9 -78.4 119.1 -27.5 18.9 19.4 21 21 A E E +F 26 0B 83 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.853 21.2 155.2-104.4 128.2 -27.0 20.9 22.6 22 22 A K E > -F 25 0B 95 3,-2.8 3,-2.0 -2,-0.5 65,-0.0 -0.933 69.0 -7.8-151.2 134.0 -27.0 24.6 22.8 23 23 A D T 3 S- 0 0 152 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.849 128.4 -56.2 52.7 39.4 -27.8 27.0 25.7 24 24 A G T 3 S+ 0 0 70 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.524 115.3 111.4 74.9 4.7 -29.0 24.1 27.7 25 25 A K E < -F 22 0B 136 -3,-2.0 -3,-2.8 2,-0.0 2,-0.4 -0.916 52.8-154.7-108.1 137.6 -31.6 22.9 25.2 26 26 A V E +F 21 0B 91 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.963 15.2 178.3-111.0 132.9 -31.1 19.6 23.3 27 27 A T E -F 20 0B 66 -7,-2.3 -7,-2.6 -2,-0.4 2,-0.7 -0.999 35.5-116.3-133.4 135.0 -32.7 19.1 20.0 28 28 A E E -F 19 0B 112 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.623 45.3-171.0 -68.9 112.5 -32.5 16.1 17.6 29 29 A R E -F 18 0B 60 -11,-3.0 -11,-2.1 -2,-0.7 2,-0.1 -0.927 23.0-123.8-122.1 130.7 -30.8 17.7 14.6 30 30 A V E -F 17 0B 64 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.461 27.5-140.6 -68.8 139.7 -30.3 16.3 11.1 31 31 A V - 0 0 0 -15,-1.9 -17,-2.1 -19,-0.3 -16,-0.6 -0.890 7.3-152.0-108.6 134.0 -26.6 16.3 10.0 32 32 A H S S+ 0 0 39 22,-1.1 2,-0.3 21,-0.6 -18,-0.3 0.963 77.4 6.9 -65.2 -55.0 -25.5 17.2 6.5 33 33 A S E -G 53 0C 0 20,-2.2 20,-3.1 23,-0.2 2,-0.4 -0.991 54.9-154.4-138.1 143.9 -22.3 15.2 6.4 34 34 A F E +G 52 0C 0 330,-2.5 2,-0.3 -2,-0.3 18,-0.2 -0.964 31.0 155.1-117.9 127.9 -20.5 12.6 8.5 35 35 A R E +G 51 0C 9 16,-1.4 16,-2.9 -2,-0.4 331,-0.1 -0.815 37.7 55.8-136.8 176.1 -16.7 12.3 8.1 36 36 A L E - 0 0 2 -2,-0.3 144,-0.2 14,-0.2 -1,-0.1 0.913 67.6-156.0 66.3 50.7 -13.6 11.2 10.0 37 37 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.297 19.3 175.0 -64.7 140.2 -14.5 7.6 10.9 38 38 A A E -G 49 0C 0 11,-2.1 11,-3.0 306,-0.1 2,-0.5 -0.952 7.9-171.2-142.4 119.3 -12.9 5.9 13.8 39 39 A L E +G 48 0C 3 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.967 15.5 160.4-121.6 119.6 -14.1 2.4 14.7 40 40 A V E -G 47 0C 6 7,-2.7 7,-2.7 -2,-0.5 2,-0.5 -0.853 37.6-125.2-135.2 165.7 -13.0 0.7 17.9 41 41 A N E -G 46 0C 52 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.977 18.9-168.9-112.5 120.9 -13.8 -2.0 20.4 42 42 A V E > S-G 45 0C 0 3,-3.2 3,-2.0 -2,-0.5 62,-0.1 -0.869 73.6 -49.3-111.2 92.1 -14.0 -0.9 24.1 43 43 A D T 3 S- 0 0 99 -2,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.814 123.9 -33.7 53.9 36.1 -14.1 -4.1 26.2 44 44 A G T 3 S+ 0 0 26 1,-0.3 2,-0.6 96,-0.0 -1,-0.3 0.250 115.8 107.3 107.3 -11.3 -16.8 -5.6 24.0 45 45 A V E < -G 42 0C 1 -3,-2.0 -3,-3.2 27,-0.1 2,-0.4 -0.886 63.8-138.7-101.1 120.6 -18.7 -2.4 23.0 46 46 A M E -GH 41 70C 0 24,-2.3 24,-2.4 -2,-0.6 2,-0.4 -0.672 23.5-168.9 -78.0 131.3 -18.2 -1.4 19.4 47 47 A V E -GH 40 69C 0 -7,-2.7 -7,-2.7 -2,-0.4 2,-0.5 -0.997 12.2-164.2-129.9 130.4 -17.9 2.4 19.2 48 48 A A E -GH 39 68C 0 20,-3.1 20,-2.6 -2,-0.4 2,-0.3 -0.972 10.8-172.0-114.4 120.7 -18.0 4.6 16.0 49 49 A I E +GH 38 67C 0 -11,-3.0 -11,-2.1 -2,-0.5 2,-0.3 -0.857 17.4 144.4-114.3 143.7 -16.7 8.1 16.4 50 50 A A E - H 0 66C 0 16,-2.0 16,-2.3 -2,-0.3 2,-0.4 -0.987 49.6 -81.2-160.5 169.1 -16.9 10.7 13.6 51 51 A D E -GH 35 65C 0 -16,-2.9 -16,-1.4 -2,-0.3 2,-0.7 -0.744 29.7-152.8 -77.4 135.9 -17.4 14.3 12.7 52 52 A A E -GH 34 64C 0 12,-2.8 12,-1.8 -2,-0.4 2,-1.1 -0.935 11.2-167.6-105.9 98.9 -21.0 15.5 12.6 53 53 A R E -GH 33 63C 6 -20,-3.1 -20,-2.2 -2,-0.7 -21,-0.6 -0.782 5.0-170.1 -92.3 96.3 -20.8 18.3 10.1 54 54 A Y S S+ 0 0 8 8,-1.5 -22,-1.1 -2,-1.1 -1,-0.2 0.845 72.0 17.6 -60.5 -45.2 -24.2 19.9 10.7 55 55 A E S S- 0 0 103 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.692 126.9 -8.8-108.1 -26.4 -24.6 22.3 7.8 56 56 A T - 0 0 48 6,-0.2 -1,-0.3 2,-0.2 -23,-0.2 -0.959 58.8-113.6-166.5 160.0 -22.1 21.5 5.1 57 57 A S S S+ 0 0 14 305,-0.5 4,-0.1 -2,-0.3 306,-0.1 0.514 72.5 127.5 -80.7 -8.1 -19.1 19.2 4.4 58 58 A F - 0 0 100 1,-0.1 3,-0.3 2,-0.1 -2,-0.2 -0.227 65.9-131.1 -52.1 136.6 -16.9 22.2 4.2 59 59 A D S S+ 0 0 66 1,-0.3 2,-1.2 58,-0.1 -1,-0.1 0.885 100.3 55.9 -63.2 -39.7 -14.0 21.5 6.6 60 60 A N S S+ 0 0 17 57,-0.2 -1,-0.3 2,-0.0 2,-0.2 -0.572 91.6 92.9-100.3 67.9 -14.2 24.9 8.3 61 61 A S S S- 0 0 5 -2,-1.2 2,-0.4 -3,-0.3 30,-0.2 -0.788 88.0 -47.4-145.5-176.1 -17.9 24.8 9.4 62 62 A L + 0 0 10 28,-0.5 -8,-1.5 -2,-0.2 -7,-0.5 -0.476 66.0 165.5 -73.1 119.1 -20.0 23.8 12.5 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.6 -2,-0.4 2,-0.3 -0.997 20.6-178.6-142.3 130.5 -18.9 20.4 13.7 64 64 A D E -H 52 0C 0 -12,-1.8 -12,-2.8 -2,-0.4 2,-0.6 -0.877 37.5-109.1-116.0 158.2 -19.4 18.3 16.9 65 65 A T E -HJ 51 83C 0 18,-2.6 17,-2.0 -2,-0.3 18,-1.7 -0.810 38.0-160.3 -89.0 119.9 -17.9 14.8 17.5 66 66 A V E -HJ 50 81C 0 -16,-2.3 -16,-2.0 -2,-0.6 2,-0.4 -0.728 6.7-163.1 -98.5 150.1 -20.6 12.1 17.3 67 67 A A E -HJ 49 80C 0 13,-2.3 13,-2.9 -2,-0.3 2,-0.4 -0.995 6.7-173.3-128.0 139.0 -20.4 8.6 18.8 68 68 A K E -HJ 48 79C 21 -20,-2.6 -20,-3.1 -2,-0.4 2,-0.4 -0.980 14.2-168.8-120.2 144.2 -22.6 5.6 18.0 69 69 A Y E -HJ 47 78C 28 9,-2.2 9,-2.4 -2,-0.4 2,-0.4 -0.975 7.2-167.5-138.5 147.2 -22.2 2.5 20.1 70 70 A S E -H 46 0C 3 -24,-2.4 -24,-2.3 -2,-0.4 3,-0.3 -0.998 20.5-171.1-135.2 137.1 -23.4 -1.1 19.8 71 71 A V S S+ 0 0 53 -2,-0.4 6,-0.1 5,-0.2 76,-0.1 0.339 89.8 58.4 -99.7 3.4 -23.4 -4.1 22.2 72 72 A D S > S- 0 0 57 4,-0.5 3,-0.7 -26,-0.1 -1,-0.1 -0.152 121.4 -92.2-124.4 37.6 -24.6 -6.5 19.4 73 73 A D T 3 S- 0 0 53 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.824 88.5 -46.1 50.3 40.7 -21.8 -6.1 16.9 74 74 A G T 3 S+ 0 0 5 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.603 105.8 115.2 93.1 13.1 -23.5 -3.4 14.9 75 75 A E S < S+ 0 0 141 -3,-0.7 2,-0.3 1,-0.3 -2,-0.1 0.878 90.1 13.9 -75.8 -44.3 -26.9 -4.7 14.6 76 76 A T S S- 0 0 83 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.971 73.0-165.4-132.3 153.9 -28.2 -1.8 16.6 77 77 A W - 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