==== 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 1MS3 . 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 . 1246 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45481.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 836 67.1 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 . 481 38.6 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 . 8 0.6 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 . 3 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 . 130 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 5.2 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 0 2 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 14 8 13 5 10 4 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 1 A L 0 0 41 0, 0.0 332,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 126.7 42.3 6.1 12.5 2 2 A A > - 0 0 16 1,-0.1 3,-2.1 2,-0.1 371,-0.3 -0.152 360.0 -85.7 -66.5 156.2 41.7 9.8 11.8 3 3 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.368 119.5 28.2 -57.4 136.6 43.6 12.6 13.5 4 4 A G T 3 S+ 0 0 54 1,-0.4 368,-0.1 368,-0.1 2,-0.1 0.099 101.2 107.4 97.6 -23.9 41.9 13.5 16.8 5 5 A S < + 0 0 18 -3,-2.1 -1,-0.4 367,-0.1 2,-0.3 -0.440 44.7 176.4 -86.1 161.6 40.5 9.9 17.1 6 6 A S E -A 370 0A 50 364,-1.5 364,-3.3 -2,-0.1 2,-0.3 -0.971 8.4-164.0-157.2 167.1 41.8 7.4 19.6 7 7 A R E -A 369 0A 12 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.980 9.7-150.1-153.1 166.7 41.2 3.9 20.8 8 8 A V E -A 368 0A 59 360,-1.9 360,-3.0 -2,-0.3 2,-1.1 -0.935 35.5-107.7-132.2 159.9 41.8 1.4 23.6 9 9 A E E +A 367 0A 27 -2,-0.3 358,-0.3 358,-0.2 3,-0.3 -0.785 46.0 171.6 -86.6 102.6 41.9 -2.4 23.5 10 10 A L E S+ 0 0 18 356,-1.4 2,-0.8 -2,-1.1 357,-0.2 0.897 70.8 35.0 -86.3 -45.4 38.6 -3.0 25.2 11 11 A F E S-A 366 0A 0 355,-2.4 355,-2.4 -3,-0.2 2,-0.6 -0.909 90.3-158.8-107.6 98.0 38.2 -6.8 24.8 12 12 A K >> - 0 0 68 -2,-0.8 4,-2.7 -3,-0.3 3,-1.7 -0.729 13.8-122.6 -91.6 117.8 41.9 -7.7 25.1 13 13 A R T 34 S+ 0 0 17 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.198 92.6 2.7 -54.0 140.0 42.9 -11.1 23.7 14 14 A Q T 34 S+ 0 0 118 17,-1.9 -1,-0.3 18,-0.4 18,-0.2 0.707 133.9 57.1 56.6 24.8 44.5 -13.4 26.2 15 15 A S T <4 S+ 0 0 60 -3,-1.7 -2,-0.2 16,-0.6 -1,-0.2 0.465 75.7 84.4-145.5 -56.7 44.0 -10.8 28.9 16 16 A S < - 0 0 14 -4,-2.7 15,-2.1 15,-0.2 2,-0.3 -0.331 64.0-147.1 -63.0 139.9 40.4 -9.8 29.4 17 17 A K E -F 30 0B 102 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.766 12.5-167.9-109.4 154.2 38.4 -12.0 31.7 18 18 A V E -F 29 0B 1 11,-1.9 11,-3.0 -2,-0.3 2,-1.3 -0.928 38.4 -96.2-135.3 156.4 34.7 -12.9 31.7 19 19 A P E -F 28 0B 28 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.632 41.9-161.5 -79.3 95.5 32.6 -14.7 34.2 20 20 A F E -F 27 0B 24 7,-2.8 7,-2.6 -2,-1.3 2,-0.5 -0.674 5.1-161.5 -81.4 115.0 32.6 -18.3 33.0 21 21 A E E +F 26 0B 85 -2,-0.6 2,-0.3 5,-0.2 5,-0.3 -0.834 19.9 156.6-101.7 129.7 29.8 -20.2 34.5 22 22 A K E > -F 25 0B 96 3,-3.1 3,-2.4 -2,-0.5 65,-0.0 -0.963 65.8 -5.2-152.7 137.0 29.8 -24.0 34.6 23 23 A D T 3 S- 0 0 148 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.854 130.2 -54.1 50.4 39.4 28.1 -26.6 36.7 24 24 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.488 117.7 108.2 77.3 3.6 26.8 -23.8 38.9 25 25 A K E < -F 22 0B 91 -3,-2.4 -3,-3.1 2,-0.0 2,-0.5 -0.876 54.1-152.1-113.3 147.1 30.2 -22.3 39.6 26 26 A V E +F 21 0B 76 -2,-0.4 2,-0.4 -5,-0.3 -5,-0.2 -0.977 15.7 176.5-121.5 127.3 31.4 -19.0 38.1 27 27 A T E -F 20 0B 38 -7,-2.6 -7,-2.8 -2,-0.5 2,-0.8 -0.974 37.0-114.7-128.5 142.9 35.1 -18.3 37.5 28 28 A E E -F 19 0B 100 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.679 45.4-169.0 -75.7 109.9 36.8 -15.2 36.0 29 29 A R E -F 18 0B 61 -11,-3.0 -11,-1.9 -2,-0.8 2,-0.2 -0.874 22.2-124.7-114.0 134.3 38.3 -16.8 32.9 30 30 A V E -F 17 0B 64 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.480 28.0-140.9 -72.6 140.8 40.8 -15.3 30.5 31 31 A V - 0 0 0 -15,-2.1 -17,-1.9 -19,-0.3 -16,-0.6 -0.878 7.3-150.8-108.7 135.0 39.5 -15.4 26.9 32 32 A H S S+ 0 0 41 22,-0.9 -18,-0.4 21,-0.6 2,-0.4 0.970 77.1 2.4 -64.7 -53.4 41.8 -16.2 24.0 33 33 A S E -G 53 0C 0 20,-2.3 20,-3.1 23,-0.3 2,-0.4 -0.982 54.2-153.6-142.7 149.7 39.9 -14.1 21.4 34 34 A F E +G 52 0C 1 330,-2.4 2,-0.3 -2,-0.4 18,-0.2 -0.979 29.0 158.1-121.8 133.2 37.0 -11.8 21.0 35 35 A R E +G 51 0C 12 16,-1.3 16,-3.1 -2,-0.4 331,-0.1 -0.849 39.9 52.7-142.3 174.4 35.3 -11.5 17.7 36 36 A L E - 0 0 2 -2,-0.3 144,-0.2 14,-0.2 -1,-0.2 0.937 69.0-155.6 64.7 54.4 32.0 -10.4 16.2 37 37 A P E + 0 0 0 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.322 17.9 179.8 -67.0 139.2 31.6 -7.0 17.7 38 38 A A E -G 49 0C 0 11,-2.2 11,-3.4 142,-0.1 2,-0.5 -0.959 5.9-172.4-137.7 121.2 28.2 -5.4 18.1 39 39 A L E +G 48 0C 3 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.961 14.8 160.3-122.6 121.3 28.1 -1.9 19.7 40 40 A V E -G 47 0C 6 7,-3.0 7,-2.8 -2,-0.5 2,-0.5 -0.842 38.1-124.9-137.0 167.8 24.8 -0.3 20.6 41 41 A N E -G 46 0C 51 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.978 21.1-170.6-113.0 117.7 23.1 2.3 22.7 42 42 A V E > S-G 45 0C 0 3,-3.4 3,-2.2 -2,-0.5 62,-0.1 -0.870 73.4 -45.2-109.2 98.8 20.4 1.1 24.9 43 43 A D T 3 S- 0 0 94 -2,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.845 124.6 -36.2 52.5 38.3 18.6 4.1 26.4 44 44 A G T 3 S+ 0 0 28 1,-0.3 2,-0.6 96,-0.0 -1,-0.3 0.306 117.1 108.8 97.0 -9.0 21.9 5.8 27.2 45 45 A V E < -G 42 0C 0 -3,-2.2 -3,-3.4 27,-0.1 2,-0.4 -0.900 63.3-139.3-104.1 123.0 23.9 2.8 28.1 46 46 A M E -GH 41 70C 1 24,-2.5 24,-2.3 -2,-0.6 2,-0.4 -0.663 22.0-170.0 -78.8 132.7 26.5 1.7 25.7 47 47 A V E -GH 40 69C 0 -7,-2.8 -7,-3.0 -2,-0.4 2,-0.5 -0.994 10.8-164.9-129.8 130.7 26.6 -2.1 25.3 48 48 A A E -GH 39 68C 0 20,-3.3 20,-2.9 -2,-0.4 2,-0.4 -0.977 12.3-173.2-114.3 119.3 29.3 -4.0 23.5 49 49 A I E +GH 38 67C 0 -11,-3.4 -11,-2.2 -2,-0.5 2,-0.3 -0.881 16.1 142.6-114.8 146.1 28.4 -7.5 22.6 50 50 A A E - H 0 66C 0 16,-2.2 16,-2.2 -2,-0.4 2,-0.4 -0.965 50.9 -78.3-164.0 173.0 30.8 -10.1 21.1 51 51 A D E -GH 35 65C 0 -16,-3.1 -16,-1.3 -2,-0.3 2,-0.8 -0.752 31.2-153.3 -81.1 133.6 32.0 -13.7 21.0 52 52 A A E -GH 34 64C 0 12,-3.2 12,-1.6 -2,-0.4 2,-1.1 -0.928 11.4-167.6-103.9 102.9 34.2 -14.7 23.9 53 53 A R E -GH 33 63C 7 -20,-3.1 -20,-2.3 -2,-0.8 -21,-0.6 -0.781 4.5-168.3 -94.5 99.0 36.2 -17.5 22.2 54 54 A Y S S+ 0 0 7 8,-1.4 -22,-0.9 -2,-1.1 -1,-0.2 0.804 71.3 18.2 -61.0 -40.6 37.8 -18.9 25.3 55 55 A E S S- 0 0 99 7,-0.5 2,-0.3 1,-0.4 -1,-0.2 0.656 126.9 -6.2-111.5 -22.8 40.5 -21.3 24.0 56 56 A T - 0 0 47 6,-0.3 -1,-0.4 2,-0.2 -23,-0.3 -0.956 60.3-114.5-168.1 160.3 41.2 -20.4 20.4 57 57 A S S S+ 0 0 11 305,-0.5 4,-0.1 -2,-0.3 306,-0.1 0.522 74.0 125.5 -83.5 -7.5 39.9 -18.1 17.7 58 58 A F - 0 0 77 1,-0.1 3,-0.4 2,-0.1 -2,-0.2 -0.254 67.1-130.4 -51.6 134.0 38.8 -21.2 15.7 59 59 A D S S+ 0 0 57 1,-0.3 2,-1.2 58,-0.0 -1,-0.1 0.838 99.4 59.2 -58.5 -35.0 35.1 -20.7 14.9 60 60 A N S S+ 0 0 8 57,-0.2 -1,-0.3 2,-0.0 2,-0.2 -0.498 90.8 90.5-100.9 67.5 34.2 -24.2 16.1 61 61 A S S S- 0 0 4 -2,-1.2 2,-0.4 -3,-0.4 30,-0.2 -0.785 89.1 -47.6-145.8-177.7 35.3 -24.0 19.6 62 62 A L + 0 0 9 28,-0.6 -8,-1.4 -2,-0.2 -7,-0.5 -0.445 65.9 162.7 -66.5 118.0 34.1 -23.0 23.0 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.6 -2,-0.4 2,-0.3 -0.999 19.8-178.7-142.2 134.2 32.3 -19.6 22.8 64 64 A D E -H 52 0C 0 -12,-1.6 -12,-3.2 -2,-0.4 2,-0.7 -0.867 38.5-106.4-117.5 161.9 29.9 -17.7 25.0 65 65 A T E -HJ 51 83C 0 18,-2.7 17,-2.1 -2,-0.3 18,-1.6 -0.798 38.5-159.5 -90.7 120.4 28.4 -14.3 24.2 66 66 A V E -HJ 50 81C 0 -16,-2.2 -16,-2.2 -2,-0.7 2,-0.4 -0.682 6.6-164.5 -98.0 149.4 30.0 -11.6 26.3 67 67 A A E -HJ 49 80C 0 13,-2.7 13,-2.9 -2,-0.3 2,-0.4 -0.999 6.7-174.4-128.5 137.6 28.6 -8.2 27.0 68 68 A K E -HJ 48 79C 20 -20,-2.9 -20,-3.3 -2,-0.4 2,-0.4 -0.976 13.1-169.6-120.2 145.7 30.4 -5.1 28.3 69 69 A Y E -HJ 47 78C 27 9,-2.3 9,-2.6 -2,-0.4 2,-0.4 -0.977 6.3-169.0-138.4 152.5 28.3 -2.0 29.2 70 70 A S E -H 46 0C 3 -24,-2.3 -24,-2.5 -2,-0.4 3,-0.3 -0.998 20.9-169.9-141.7 139.6 29.2 1.5 30.1 71 71 A V S S+ 0 0 48 -2,-0.4 76,-0.1 5,-0.3 6,-0.1 0.304 88.4 61.2-109.2 6.6 27.3 4.5 31.4 72 72 A D S > S- 0 0 61 4,-0.5 3,-0.8 -26,-0.1 -1,-0.1 -0.099 120.4 -92.8-122.2 35.9 30.1 6.9 30.8 73 73 A D T 3 S- 0 0 50 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.834 87.8 -45.4 58.0 38.7 30.5 6.6 27.0 74 74 A G T 3 S+ 0 0 5 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.519 106.9 114.0 92.0 4.3 33.1 4.0 27.1 75 75 A E S < S+ 0 0 136 -3,-0.8 2,-0.3 1,-0.2 -2,-0.1 0.955 90.1 11.0 -70.6 -48.8 35.4 5.3 29.7 76 76 A T S S- 0 0 86 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.957 73.3-165.3-129.1 152.0 34.6 2.4 32.1 77 77 A W - 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