==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-SEP-02 1MS5 . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR A.BUSCHIAZZO,M.F.AMAYA,M.L.CREMONA,A.C.FRASCH,P.M.ALZARI . 1244 5 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48355.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 812 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 477 38.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 26 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 . 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 . 115 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 8 18 2 13 9 16 2 12 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 0 4 2 2 0 0 0 2 0 0 0 0 0 0 2 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 A > 0 0 83 0, 0.0 3,-2.0 0, 0.0 371,-0.3 0.000 360.0 360.0 360.0 77.7 32.3 51.2 -12.0 2 3 A P T 3 + 0 0 100 0, 0.0 3,-0.1 0, 0.0 370,-0.1 -0.228 360.0 20.5 -62.7 139.9 30.3 51.5 -8.7 3 4 A G T 3 S+ 0 0 57 1,-0.3 2,-0.1 368,-0.1 368,-0.1 0.106 100.2 116.8 90.7 -21.1 29.9 54.9 -7.2 4 5 A S < + 0 0 36 -3,-2.0 -1,-0.3 366,-0.1 2,-0.3 -0.421 38.7 174.8 -81.6 155.1 30.6 56.5 -10.7 5 6 A S E -A 369 0A 69 364,-1.4 364,-3.4 -2,-0.1 2,-0.3 -0.982 8.5-167.3-151.1 162.3 28.0 58.5 -12.7 6 7 A R E -A 368 0A 79 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.976 11.0-154.1-147.2 167.3 27.6 60.7 -15.8 7 8 A V E -A 367 0A 81 360,-1.7 360,-2.4 -2,-0.3 2,-1.2 -0.942 33.9-113.7-132.8 154.0 25.5 63.2 -17.8 8 9 A E E +A 366 0A 71 -2,-0.3 3,-0.3 358,-0.2 358,-0.3 -0.795 44.9 171.3 -86.9 96.6 25.4 63.8 -21.6 9 10 A L E S+ 0 0 19 -2,-1.2 2,-1.0 356,-1.0 -1,-0.2 0.947 70.6 37.2 -79.2 -52.4 26.8 67.3 -21.4 10 11 A F E S-A 365 0A 0 355,-2.2 355,-2.0 23,-0.1 2,-0.6 -0.843 90.8-160.6 -99.2 93.7 27.4 68.1 -25.1 11 12 A K >> - 0 0 96 -2,-1.0 4,-2.5 -3,-0.3 3,-1.6 -0.699 15.4-120.5 -90.5 119.0 24.2 66.4 -26.4 12 13 A R T 34 S+ 0 0 51 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.110 91.8 2.4 -54.7 135.7 24.1 65.5 -30.1 13 14 A Q T 34 S+ 0 0 123 17,-2.0 -1,-0.3 18,-0.3 18,-0.2 0.658 133.5 56.2 63.4 20.9 21.2 67.1 -32.2 14 15 A S T <4 S+ 0 0 53 -3,-1.6 -2,-0.2 16,-0.5 -1,-0.2 0.492 74.1 86.7-145.6 -57.7 20.1 68.9 -29.1 15 16 A S < - 0 0 21 -4,-2.5 15,-2.0 15,-0.2 2,-0.3 -0.331 64.7-145.1 -57.7 136.8 22.6 71.2 -27.4 16 17 A K E -F 29 0B 118 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.733 13.4-166.8-104.0 154.0 22.7 74.7 -28.8 17 18 A V E -F 28 0B 2 11,-1.8 11,-2.5 -2,-0.3 2,-1.2 -0.929 37.3 -97.8-130.0 156.4 25.6 77.2 -29.3 18 19 A P E -F 27 0B 32 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.650 42.7-162.1 -79.4 96.6 25.8 80.9 -30.2 19 20 A F E -F 26 0B 21 7,-2.4 7,-2.3 -2,-1.2 2,-0.5 -0.744 4.0-162.0 -85.6 115.2 26.4 80.8 -33.9 20 21 A E E +F 25 0B 90 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.891 17.6 163.4-107.8 124.2 27.7 84.2 -35.2 21 22 A K E > -F 24 0B 105 3,-2.5 3,-2.0 -2,-0.5 -2,-0.0 -0.975 69.2 -16.2-140.6 124.0 27.6 85.1 -38.9 22 23 A D T 3 S- 0 0 135 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.904 127.9 -48.2 53.6 50.7 27.9 88.6 -40.4 23 24 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.418 117.3 108.8 71.5 0.4 27.3 90.4 -37.1 24 25 A K E < -F 21 0B 145 -3,-2.0 -3,-2.5 2,-0.0 2,-0.4 -0.901 52.1-156.4-112.9 136.7 24.2 88.4 -36.2 25 26 A V E +F 20 0B 86 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.902 13.5 175.1-114.8 135.4 24.0 85.7 -33.5 26 27 A T E -F 19 0B 52 -7,-2.3 -7,-2.4 -2,-0.4 2,-0.5 -0.989 36.7-114.8-142.4 136.9 21.6 82.8 -33.2 27 28 A E E -F 18 0B 120 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.495 45.1-170.7 -64.2 117.6 21.2 79.9 -30.9 28 29 A R E -F 17 0B 59 -11,-2.5 -11,-1.8 -2,-0.5 2,-0.2 -0.951 22.4-126.2-126.6 127.5 21.9 76.9 -33.2 29 30 A V E -F 16 0B 67 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.436 27.5-141.5 -65.1 140.0 21.5 73.1 -32.6 30 31 A V - 0 0 0 -15,-2.0 -17,-2.0 -19,-0.2 -16,-0.5 -0.852 8.7-152.1-108.4 135.0 24.6 71.1 -33.3 31 32 A H S S+ 0 0 39 21,-0.6 2,-0.3 22,-0.5 -18,-0.3 0.973 75.8 1.7 -68.7 -54.0 24.7 67.6 -34.9 32 33 A S E -G 52 0C 0 20,-2.1 20,-2.8 23,-0.3 2,-0.4 -0.984 52.7-155.1-142.2 146.4 27.9 66.2 -33.3 33 34 A F E +G 51 0C 1 330,-2.0 2,-0.3 -2,-0.3 18,-0.2 -0.987 28.0 159.0-119.2 130.6 30.6 67.1 -30.8 34 35 A R E +G 50 0C 12 16,-1.2 16,-2.4 -2,-0.4 331,-0.1 -0.822 40.6 51.9-135.8 177.5 34.0 65.4 -31.0 35 36 A L E - 0 0 7 -2,-0.3 144,-0.2 14,-0.2 -1,-0.2 0.948 69.2-155.4 58.7 61.4 37.6 66.1 -29.8 36 37 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.433 18.9 179.1 -72.6 142.9 37.2 66.7 -26.0 37 38 A A E -G 48 0C 2 11,-1.6 11,-2.7 -2,-0.1 2,-0.5 -0.957 7.0-170.3-140.4 120.1 39.6 68.7 -23.9 38 39 A L E +G 47 0C 5 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.955 15.1 161.8-118.5 120.5 38.9 69.2 -20.2 39 40 A V E -G 46 0C 9 7,-2.5 7,-2.6 -2,-0.5 2,-0.5 -0.814 34.7-129.4-134.7 169.8 40.9 71.6 -18.0 40 41 A N E -G 45 0C 54 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.993 18.7-174.1-118.5 122.0 40.9 73.5 -14.8 41 42 A V E > S-G 44 0C 0 3,-3.2 3,-2.3 -2,-0.5 62,-0.1 -0.918 74.0 -39.8-118.3 105.2 41.7 77.2 -14.9 42 43 A D T 3 S- 0 0 90 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.887 124.6 -39.6 48.6 47.2 42.0 78.7 -11.4 43 44 A G T 3 S+ 0 0 30 1,-0.2 2,-0.5 28,-0.0 29,-0.3 0.234 117.0 111.5 90.0 -15.3 39.0 76.6 -10.0 44 45 A V E < -G 41 0C 1 -3,-2.3 -3,-3.2 27,-0.1 2,-0.3 -0.832 62.6-139.1 -94.1 125.9 36.9 77.0 -13.2 45 46 A M E -GH 40 69C 0 24,-2.3 24,-2.1 -2,-0.5 2,-0.4 -0.661 20.9-168.0 -82.4 135.1 36.3 73.8 -15.2 46 47 A V E -GH 39 68C 1 -7,-2.6 -7,-2.5 -2,-0.3 2,-0.5 -0.990 7.9-167.0-130.5 125.4 36.6 74.5 -18.9 47 48 A A E -GH 38 67C 0 20,-2.9 20,-2.6 -2,-0.4 2,-0.3 -0.949 9.0-174.1-116.5 120.2 35.5 72.0 -21.6 48 49 A I E +GH 37 66C 1 -11,-2.7 -11,-1.6 -2,-0.5 2,-0.3 -0.856 14.7 145.5-116.9 141.1 36.5 72.6 -25.2 49 50 A A E - H 0 65C 0 16,-2.1 16,-3.2 -2,-0.3 2,-0.4 -0.974 49.3 -83.0-162.2 170.2 35.5 70.7 -28.3 50 51 A D E -GH 34 64C 0 -16,-2.4 -16,-1.2 -2,-0.3 2,-0.7 -0.729 32.4-153.6 -77.5 133.2 34.6 70.7 -32.0 51 52 A A E -GH 33 63C 0 12,-3.0 12,-1.7 -2,-0.4 2,-1.0 -0.908 8.4-166.2-107.7 102.1 31.0 71.6 -32.7 52 53 A R E -GH 32 62C 7 -20,-2.8 -20,-2.1 -2,-0.7 -21,-0.6 -0.773 4.8-164.4 -93.2 99.1 30.2 70.0 -36.1 53 54 A Y S S+ 0 0 4 8,-1.4 -22,-0.5 -2,-1.0 -1,-0.2 0.774 73.6 13.2 -55.7 -38.9 26.9 71.7 -37.1 54 55 A E S S+ 0 0 119 1,-0.4 2,-0.3 7,-0.4 -1,-0.2 0.592 126.7 1.4-120.6 -21.0 25.4 69.5 -39.8 55 56 A T - 0 0 53 6,-0.3 -1,-0.4 2,-0.2 -23,-0.3 -0.961 59.1-119.2-162.5 162.2 27.3 66.2 -39.9 56 57 A S S S+ 0 0 13 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.470 72.3 123.9 -85.0 -6.8 30.0 64.3 -38.1 57 58 A F - 0 0 112 1,-0.1 3,-0.2 2,-0.1 -2,-0.2 -0.251 68.2-127.2 -53.7 139.7 32.1 64.1 -41.4 58 59 A D S S+ 0 0 60 1,-0.2 2,-1.2 58,-0.0 -1,-0.1 0.832 99.9 57.8 -64.5 -35.5 35.5 65.6 -40.8 59 60 A N S S+ 0 0 10 57,-0.2 -1,-0.2 2,-0.0 2,-0.2 -0.586 90.5 93.3-100.3 74.1 35.5 68.0 -43.7 60 61 A S S S- 0 0 8 -2,-1.2 2,-0.4 -3,-0.2 30,-0.2 -0.822 87.1 -46.7-150.7-179.5 32.3 70.0 -42.8 61 62 A L + 0 0 20 28,-0.8 -8,-1.4 -2,-0.2 -7,-0.4 -0.444 66.6 166.7 -65.9 116.3 31.1 73.2 -41.0 62 63 A I E -Hi 52 92C 0 29,-1.6 31,-1.6 -2,-0.4 2,-0.3 -0.992 18.8-179.9-139.7 129.4 32.9 73.2 -37.6 63 64 A D E -H 51 0C 0 -12,-1.7 -12,-3.0 -2,-0.4 2,-0.6 -0.820 36.4-109.6-113.3 160.2 33.4 75.9 -34.8 64 65 A T E -HJ 50 82C 0 18,-2.8 17,-1.8 -2,-0.3 18,-1.3 -0.827 38.7-159.7 -89.1 120.8 35.4 75.4 -31.5 65 66 A V E -HJ 49 80C 0 -16,-3.2 -16,-2.1 -2,-0.6 2,-0.4 -0.721 8.7-164.6-103.2 151.4 32.9 75.4 -28.6 66 67 A A E -HJ 48 79C 0 13,-2.4 13,-3.2 -2,-0.3 2,-0.4 -0.996 6.9-176.3-130.9 132.1 33.6 76.0 -24.9 67 68 A K E -HJ 47 78C 20 -20,-2.6 -20,-2.9 -2,-0.4 2,-0.3 -0.952 13.1-169.6-112.4 146.5 31.4 75.3 -21.9 68 69 A Y E -HJ 46 77C 25 9,-2.3 9,-2.8 -2,-0.4 2,-0.4 -0.992 6.5-171.1-137.4 152.1 32.6 76.4 -18.4 69 70 A S E -H 45 0C 3 -24,-2.1 -24,-2.3 -2,-0.3 3,-0.3 -1.000 20.7-168.5-142.4 136.2 31.4 75.7 -14.8 70 71 A V S S+ 0 0 57 -2,-0.4 6,-0.1 -26,-0.2 -1,-0.1 0.348 87.4 64.1-102.2 2.2 32.3 77.1 -11.4 71 72 A D S > S- 0 0 57 4,-0.5 3,-0.8 -26,-0.1 -1,-0.2 -0.123 119.6 -91.7-115.6 38.7 30.4 74.3 -9.6 72 73 A D T 3 S- 0 0 66 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.806 87.7 -50.5 56.1 29.5 32.4 71.1 -10.5 73 74 A G T 3 S+ 0 0 4 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.600 107.6 113.2 93.8 10.6 30.2 70.4 -13.5 74 75 A E S < S+ 0 0 149 -3,-0.8 2,-0.3 1,-0.3 -2,-0.1 0.833 89.3 17.1 -81.5 -34.9 26.7 70.5 -12.1 75 76 A T S S- 0 0 84 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.992 74.0-168.0-138.6 149.9 25.9 73.7 -14.2 76 77 A W - 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