==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-DEC-03 1S0I . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR M.F.AMAYA,A.G.WATTS,I.DAMAGER,A.WEHENKEL,T.NGUYEN, . 623 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24076.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 405 65.0 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 . 239 38.4 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 . 58 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 5.0 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 . 3 9 1 7 4 6 3 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 59 0, 0.0 3,-0.1 0, 0.0 332,-0.1 0.000 360.0 360.0 360.0 133.8 4.4 6.2 -16.7 2 2 A A > - 0 0 16 1,-0.2 3,-2.4 2,-0.1 371,-0.4 -0.159 360.0 -69.8 -71.6 164.8 4.2 9.8 -15.6 3 3 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.331 124.3 21.0 -56.9 129.6 4.9 12.8 -18.0 4 4 A G T 3 S+ 0 0 58 1,-0.4 2,-0.2 -3,-0.1 368,-0.1 0.225 100.7 116.2 96.9 -15.5 8.6 13.0 -18.8 5 5 A S < + 0 0 20 -3,-2.4 -1,-0.4 366,-0.1 2,-0.3 -0.491 36.4 166.4 -84.0 159.3 9.2 9.4 -17.9 6 6 A S E -A 370 0A 60 364,-1.4 364,-3.1 -2,-0.2 2,-0.3 -0.973 13.5-159.2-160.3 170.2 10.3 6.7 -20.3 7 7 A R E -A 369 0A 64 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.954 6.8-153.9-150.1 166.8 11.6 3.2 -20.5 8 8 A V E -A 368 0A 81 360,-1.5 360,-2.6 -2,-0.3 2,-0.9 -0.928 36.4-105.3-133.9 161.5 13.5 0.6 -22.5 9 9 A E E +A 367 0A 64 -2,-0.3 358,-0.3 358,-0.2 3,-0.2 -0.830 45.5 171.7 -85.2 109.7 13.5 -3.2 -22.5 10 10 A L E S+ 0 0 16 356,-1.7 2,-0.9 -2,-0.9 357,-0.2 0.905 70.1 36.8 -90.7 -52.0 16.8 -3.9 -20.8 11 11 A F E S-A 366 0A 0 355,-2.3 355,-2.1 23,-0.1 2,-0.6 -0.896 89.6-156.4-100.4 102.3 16.8 -7.6 -20.2 12 12 A K >> - 0 0 78 -2,-0.9 4,-2.5 -3,-0.2 3,-1.6 -0.702 11.8-124.7 -94.2 114.8 15.1 -8.7 -23.4 13 13 A R T 34 S+ 0 0 57 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.229 91.2 1.8 -54.6 141.0 13.3 -12.0 -23.3 14 14 A Q T 34 S+ 0 0 124 17,-2.3 -1,-0.3 18,-0.4 18,-0.2 0.693 134.0 57.6 54.0 27.7 14.3 -14.5 -26.0 15 15 A S T <4 S+ 0 0 71 -3,-1.6 -2,-0.2 16,-0.5 -1,-0.2 0.498 75.3 83.4-147.9 -61.1 16.9 -12.0 -27.3 16 16 A S < - 0 0 17 -4,-2.5 15,-1.7 15,-0.2 2,-0.3 -0.376 65.0-148.2 -59.8 136.1 19.4 -10.8 -24.7 17 17 A K E -F 30 0B 112 13,-0.2 13,-0.2 -2,-0.1 11,-0.1 -0.781 11.1-165.6-106.6 153.7 22.4 -13.2 -24.4 18 18 A V E -F 29 0B 1 11,-2.1 11,-2.9 -2,-0.3 2,-1.5 -0.917 37.3 -97.0-132.9 155.1 24.5 -13.9 -21.4 19 19 A P E -F 28 0B 29 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.587 43.2-160.8 -78.2 92.8 27.9 -15.7 -21.2 20 20 A F E -F 27 0B 19 7,-2.5 7,-2.0 -2,-1.5 2,-0.5 -0.622 3.8-158.0 -79.7 119.0 26.8 -19.2 -20.3 21 21 A E E +F 26 0B 88 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.838 22.1 156.0-102.5 128.9 29.7 -21.2 -18.8 22 22 A K E > -F 25 0B 105 3,-2.8 3,-2.2 -2,-0.5 65,-0.0 -0.949 67.9 -11.8-152.4 131.1 29.8 -25.0 -18.8 23 23 A D T 3 S- 0 0 159 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.815 128.6 -50.9 51.3 37.3 32.7 -27.5 -18.6 24 24 A G T 3 S+ 0 0 70 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.390 116.9 106.9 86.3 -5.8 35.2 -24.7 -19.2 25 25 A K E < -F 22 0B 147 -3,-2.2 -3,-2.8 2,-0.0 2,-0.4 -0.856 52.7-155.1-108.0 144.6 33.6 -23.3 -22.3 26 26 A V E +F 21 0B 84 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.970 14.7 177.5-117.5 134.6 31.7 -20.0 -22.4 27 27 A T E -F 20 0B 67 -7,-2.0 -7,-2.5 -2,-0.4 2,-0.7 -0.996 36.8-114.9-135.3 138.1 29.0 -19.3 -25.1 28 28 A E E -F 19 0B 111 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.659 46.3-169.4 -72.8 115.8 26.8 -16.3 -25.6 29 29 A R E -F 18 0B 64 -11,-2.9 -11,-2.1 -2,-0.7 2,-0.1 -0.915 22.2-122.5-121.4 133.7 23.4 -17.9 -24.9 30 30 A V E -F 17 0B 63 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.442 27.4-141.3 -68.9 139.7 19.9 -16.5 -25.5 31 31 A V - 0 0 0 -15,-1.7 -17,-2.3 -19,-0.3 -16,-0.5 -0.909 7.7-152.9-109.4 131.6 17.7 -16.4 -22.4 32 32 A H S S+ 0 0 44 22,-1.0 -18,-0.4 21,-0.6 2,-0.3 0.975 77.1 4.2 -62.6 -56.1 14.0 -17.2 -22.4 33 33 A S E -G 53 0C 0 20,-2.4 20,-3.0 23,-0.2 2,-0.5 -0.982 54.0-154.0-138.4 149.6 13.1 -15.1 -19.4 34 34 A F E +G 52 0C 1 330,-2.6 2,-0.2 -2,-0.3 18,-0.2 -0.975 30.9 155.3-121.3 129.9 14.5 -12.6 -17.0 35 35 A R E +G 51 0C 21 16,-1.2 16,-3.1 -2,-0.5 331,-0.1 -0.794 37.6 55.7-138.4 176.1 12.9 -12.2 -13.6 36 36 A L E - 0 0 2 -2,-0.2 144,-0.2 14,-0.2 -1,-0.1 0.933 68.2-155.9 65.6 55.1 13.7 -11.2 -10.0 37 37 A P E + 0 0 1 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.321 19.8 176.6 -68.3 139.3 15.0 -7.6 -10.6 38 38 A A E -G 49 0C 0 11,-2.0 11,-3.1 142,-0.1 2,-0.5 -0.948 7.7-170.8-140.8 117.4 17.3 -6.0 -8.1 39 39 A L E +G 48 0C 4 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.953 16.6 162.2-117.2 121.2 18.6 -2.5 -9.0 40 40 A V E -G 47 0C 7 7,-2.9 7,-2.7 -2,-0.5 2,-0.5 -0.836 36.2-126.5-137.5 168.7 21.3 -0.9 -6.9 41 41 A N E -G 46 0C 52 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.981 14.6-169.7-119.2 117.5 24.0 1.8 -6.8 42 42 A V E > S-G 45 0C 2 3,-3.0 3,-2.2 -2,-0.5 62,-0.1 -0.857 74.5 -54.9-108.4 93.2 27.5 0.7 -5.9 43 43 A D T 3 S- 0 0 127 -2,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.818 123.2 -26.9 38.7 51.9 29.3 4.1 -5.4 44 44 A G T 3 S+ 0 0 30 1,-0.2 2,-0.6 28,-0.0 29,-0.3 0.155 116.1 105.3 105.1 -16.1 28.3 5.4 -8.8 45 45 A V E < -G 42 0C 0 -3,-2.2 -3,-3.0 27,-0.1 2,-0.4 -0.871 62.8-142.3-100.6 120.6 28.0 2.2 -10.7 46 46 A M E -GH 41 70C 0 24,-2.4 24,-2.5 -2,-0.6 2,-0.4 -0.657 21.2-170.2 -75.7 129.9 24.4 1.1 -11.4 47 47 A V E -GH 40 69C 0 -7,-2.7 -7,-2.9 -2,-0.4 2,-0.6 -0.988 11.4-165.7-128.4 129.9 24.1 -2.7 -11.1 48 48 A A E -GH 39 68C 0 20,-3.3 20,-2.5 -2,-0.4 2,-0.3 -0.969 10.4-172.0-114.5 117.2 21.0 -4.7 -12.2 49 49 A I E +GH 38 67C 0 -11,-3.1 -11,-2.0 -2,-0.6 2,-0.3 -0.821 17.6 144.7-109.0 142.9 20.9 -8.2 -10.8 50 50 A A E - H 0 66C 0 16,-2.1 16,-2.5 -2,-0.3 2,-0.4 -0.982 49.6 -81.8-161.7 171.0 18.3 -10.8 -11.9 51 51 A D E -GH 35 65C 0 -16,-3.1 -16,-1.2 -2,-0.3 2,-0.7 -0.717 29.4-152.7 -79.3 138.0 17.5 -14.4 -12.7 52 52 A A E -GH 34 64C 0 12,-3.2 12,-1.7 -2,-0.4 2,-1.1 -0.928 11.6-167.4-107.1 103.0 18.5 -15.6 -16.2 53 53 A R E -GH 33 63C 10 -20,-3.0 -20,-2.4 -2,-0.7 -21,-0.6 -0.805 4.5-167.6 -96.7 99.3 16.0 -18.4 -16.8 54 54 A Y S S+ 0 0 8 8,-1.5 -22,-1.0 -2,-1.1 -1,-0.2 0.833 72.0 15.2 -60.6 -43.1 17.5 -20.0 -19.8 55 55 A E S S- 0 0 103 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.665 126.7 -3.9-113.5 -20.8 14.8 -22.3 -21.1 56 56 A T - 0 0 49 6,-0.3 -1,-0.3 2,-0.2 -23,-0.2 -0.968 58.5-117.6-166.3 160.4 11.5 -21.4 -19.5 57 57 A S S S+ 0 0 16 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.531 73.2 124.8 -86.9 -5.9 10.1 -19.1 -17.0 58 58 A F - 0 0 75 1,-0.1 3,-0.3 2,-0.1 -2,-0.2 -0.246 68.7-127.6 -51.2 135.5 9.0 -22.1 -14.8 59 59 A A S S+ 0 0 29 1,-0.2 2,-1.3 58,-0.1 -1,-0.1 0.839 99.2 58.8 -57.6 -38.1 10.5 -21.6 -11.4 60 60 A N S S+ 0 0 9 57,-0.2 2,-0.2 2,-0.0 -1,-0.2 -0.555 90.1 91.7-102.0 68.8 12.2 -25.1 -11.2 61 61 A S S S- 0 0 4 -2,-1.3 2,-0.4 -3,-0.3 30,-0.2 -0.804 87.4 -48.3-148.2 179.5 14.4 -24.9 -14.3 62 62 A L + 0 0 9 28,-0.6 -8,-1.5 -2,-0.2 -7,-0.5 -0.465 65.5 161.8 -66.5 117.4 17.9 -23.9 -15.4 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.6 -2,-0.4 2,-0.3 -0.997 20.5-178.1-142.4 132.9 18.7 -20.5 -13.9 64 64 A D E -H 52 0C 0 -12,-1.7 -12,-3.2 -2,-0.4 2,-0.6 -0.851 37.7-107.3-115.4 163.5 21.9 -18.5 -13.3 65 65 A T E -HJ 51 83C 0 18,-2.5 17,-2.0 -2,-0.3 18,-1.7 -0.822 38.2-160.6 -93.1 123.7 22.1 -15.0 -11.7 66 66 A V E -HJ 50 81C 0 -16,-2.5 -16,-2.1 -2,-0.6 2,-0.4 -0.692 5.8-161.3-102.4 152.7 22.9 -12.4 -14.3 67 67 A A E -HJ 49 80C 0 13,-2.8 13,-2.4 -2,-0.3 2,-0.4 -1.000 6.9-172.4-132.8 137.3 24.3 -8.9 -13.7 68 68 A K E -HJ 48 79C 18 -20,-2.5 -20,-3.3 -2,-0.4 2,-0.3 -0.971 15.1-170.7-118.7 138.8 24.2 -5.8 -16.0 69 69 A Y E -HJ 47 78C 28 9,-2.0 9,-2.4 -2,-0.4 2,-0.3 -0.980 7.5-170.9-135.4 151.6 26.2 -2.8 -14.9 70 70 A S E -H 46 0C 3 -24,-2.5 -24,-2.4 -2,-0.3 3,-0.2 -0.997 22.1-171.0-140.4 139.9 26.5 0.8 -16.1 71 71 A V S S+ 0 0 46 -2,-0.3 76,-0.1 5,-0.3 6,-0.1 0.300 89.4 61.6-109.1 7.7 28.7 3.8 -15.4 72 72 A D S > S- 0 0 54 4,-0.5 3,-1.0 -26,-0.1 -1,-0.1 -0.161 119.9 -95.0-124.0 37.2 26.5 6.2 -17.4 73 73 A D T 3 S- 0 0 54 -29,-0.3 -2,-0.1 -3,-0.2 -28,-0.1 0.843 87.4 -45.6 51.4 40.3 23.2 5.9 -15.5 74 74 A G T 3 S+ 0 0 5 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.540 106.7 113.6 92.2 5.9 21.8 3.3 -17.8 75 75 A E S < S+ 0 0 140 -3,-1.0 2,-0.3 1,-0.3 -2,-0.1 0.938 91.2 13.4 -72.3 -47.8 22.6 4.5 -21.2 76 76 A T S S- 0 0 86 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.960 72.6-167.9-128.9 150.9 24.9 1.6 -21.8 77 77 A W - 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