==== 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 18-SEP-02 1MR5 . 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 . 621 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 415 66.8 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 38.5 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 . 4 0.6 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 . 65 10.5 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 . 34 5.5 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 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 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 6 5 7 3 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 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 4 A G 0 0 85 0, 0.0 366,-0.1 0, 0.0 367,-0.0 0.000 360.0 360.0 360.0 -44.8 36.8 40.3 31.5 2 5 A S + 0 0 55 366,-0.1 2,-0.3 364,-0.1 366,-0.2 -0.222 360.0 177.7 -49.7 137.3 34.9 37.0 32.1 3 6 A S E -A 367 0A 57 364,-1.3 364,-3.2 2,-0.0 2,-0.3 -0.961 9.6-167.5-144.6 155.4 35.7 35.0 35.2 4 7 A R E -A 366 0A 78 -2,-0.3 2,-0.3 362,-0.2 362,-0.2 -0.959 9.2-158.6-143.9 160.2 34.5 31.8 37.0 5 8 A V E -A 365 0A 70 360,-1.1 360,-2.5 -2,-0.3 2,-1.1 -0.964 36.7-110.8-131.9 146.6 34.7 29.9 40.3 6 9 A E E +A 364 0A 73 -2,-0.3 358,-0.2 358,-0.2 3,-0.2 -0.734 46.6 172.1 -77.3 105.8 34.1 26.3 40.7 7 10 A L E + 0 0 16 -2,-1.1 2,-0.8 356,-1.1 357,-0.2 0.881 67.1 39.7 -90.2 -49.5 30.8 26.7 42.7 8 11 A F E S-A 363 0A 0 355,-2.8 355,-2.5 -3,-0.2 2,-0.8 -0.917 89.4-155.3-100.6 104.4 29.4 23.2 43.0 9 12 A K >> - 0 0 91 -2,-0.8 4,-2.4 353,-0.2 3,-1.7 -0.707 8.9-126.1 -96.9 111.4 32.7 21.4 43.6 10 13 A R T 34 S+ 0 0 57 -2,-0.8 19,-0.2 1,-0.3 20,-0.2 -0.041 88.5 0.0 -53.8 144.8 32.9 17.8 42.7 11 14 A Q T 34 S+ 0 0 120 17,-1.5 -1,-0.3 18,-1.1 18,-0.2 0.739 134.6 55.9 44.6 32.6 34.0 15.3 45.4 12 15 A S T <4 S+ 0 0 66 -3,-1.7 -2,-0.2 16,-0.7 -1,-0.2 0.473 72.1 82.8-148.4 -60.9 34.3 18.3 47.7 13 16 A S < - 0 0 15 -4,-2.4 15,-1.5 15,-0.2 -1,-0.3 -0.387 66.0-147.3 -56.5 139.8 31.4 20.6 48.4 14 17 A K E -F 27 0B 121 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.696 11.3-162.2-111.0 161.8 29.2 19.1 51.1 15 18 A V E -F 26 0B 0 11,-1.5 11,-2.6 -2,-0.2 2,-1.4 -0.942 38.0 -92.5-137.3 155.7 25.4 19.3 51.6 16 19 A P E -F 25 0B 27 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.586 44.3-160.3 -74.7 92.5 23.2 18.7 54.6 17 20 A F E -F 24 0B 23 7,-2.3 7,-1.7 -2,-1.4 2,-0.6 -0.601 7.7-160.6 -76.1 110.6 22.2 14.9 54.0 18 21 A E E +F 23 0B 88 -2,-0.6 2,-0.4 5,-0.2 5,-0.2 -0.818 18.5 162.7-104.3 124.6 19.1 14.1 56.0 19 22 A K E > -F 22 0B 101 3,-2.4 3,-1.8 -2,-0.6 65,-0.0 -0.987 67.1 -17.1-139.7 130.9 18.0 10.6 56.9 20 23 A D T 3 S- 0 0 157 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.879 129.0 -45.0 49.1 46.5 15.5 9.4 59.5 21 24 A G T 3 S+ 0 0 74 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.390 117.0 107.5 84.3 -1.2 15.6 12.7 61.5 22 25 A K E < -F 19 0B 139 -3,-1.8 -3,-2.4 2,-0.0 2,-0.5 -0.890 50.9-157.4-120.1 135.5 19.3 13.1 61.4 23 26 A V E +F 18 0B 98 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.955 14.9 169.9-117.5 130.7 21.4 15.6 59.4 24 27 A T E -F 17 0B 62 -7,-1.7 -7,-2.3 -2,-0.5 2,-0.4 -0.993 39.9-110.9-133.3 142.6 25.0 15.3 58.5 25 28 A E E -F 16 0B 110 -2,-0.3 2,-0.5 -9,-0.2 -11,-0.0 -0.543 43.5-169.4 -71.6 126.3 27.2 17.2 56.2 26 29 A R E -F 15 0B 56 -11,-2.6 -11,-1.5 -2,-0.4 -1,-0.0 -0.965 20.3-127.0-129.7 125.4 28.0 14.8 53.3 27 30 A V E -F 14 0B 72 -2,-0.5 2,-0.5 -13,-0.2 -13,-0.2 -0.342 28.0-139.7 -62.6 144.6 30.5 15.2 50.5 28 31 A V - 0 0 0 -15,-1.5 -17,-1.5 -19,-0.3 -16,-0.7 -0.954 9.5-150.7-117.9 130.0 29.1 14.8 47.0 29 32 A H S S+ 0 0 40 22,-2.1 -18,-1.1 -2,-0.5 2,-0.3 0.950 75.1 1.6 -49.4 -66.3 30.6 13.0 44.0 30 33 A S E -G 50 0C 0 20,-2.1 20,-3.6 23,-0.3 2,-0.4 -0.963 53.5-153.6-137.3 148.0 29.1 14.9 41.1 31 34 A F E +G 49 0C 0 330,-2.3 2,-0.3 -2,-0.3 18,-0.2 -0.982 28.2 153.3-122.7 134.6 26.8 17.8 40.4 32 35 A R E +G 48 0C 14 16,-1.1 16,-2.7 -2,-0.4 331,-0.1 -0.846 38.3 55.0-144.3 179.3 24.8 18.1 37.2 33 36 A L E - 0 0 3 -2,-0.3 144,-0.2 14,-0.2 -1,-0.2 0.959 68.4-154.6 60.4 57.3 21.6 19.7 35.7 34 37 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.378 19.1 179.8 -68.3 144.6 22.2 23.3 36.6 35 38 A A E -G 46 0C 0 11,-1.4 11,-2.9 142,-0.1 2,-0.5 -0.950 6.2-175.3-140.9 120.8 19.2 25.7 36.9 36 39 A L E +G 45 0C 2 -2,-0.3 2,-0.2 9,-0.2 9,-0.2 -0.960 14.5 154.3-128.2 116.3 20.1 29.3 37.8 37 40 A V E -G 44 0C 9 7,-2.6 7,-2.1 -2,-0.5 2,-0.4 -0.785 36.7-113.6-134.4-179.0 17.4 31.9 38.5 38 41 A N E -G 43 0C 61 -2,-0.2 2,-0.4 5,-0.2 5,-0.2 -0.966 19.4-179.1-122.5 130.9 16.4 35.1 40.3 39 42 A V E > S-G 42 0C 1 3,-2.6 3,-2.4 -2,-0.4 62,-0.1 -0.902 77.2 -39.1-128.7 107.9 13.9 35.6 43.1 40 43 A D T 3 S- 0 0 98 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.906 122.9 -44.8 37.9 57.6 13.5 39.2 44.3 41 44 A G T 3 S+ 0 0 29 1,-0.2 2,-0.5 29,-0.0 29,-0.3 0.375 113.4 124.0 75.3 -6.5 17.2 39.8 43.9 42 45 A V E < -G 39 0C 0 -3,-2.4 -3,-2.6 27,-0.1 2,-0.5 -0.744 57.8-138.6 -88.9 130.6 18.0 36.6 45.6 43 46 A M E -GH 38 67C 0 24,-3.3 24,-2.8 -2,-0.5 2,-0.4 -0.788 22.2-170.4 -91.2 129.6 20.2 34.5 43.4 44 47 A V E -GH 37 66C 0 -7,-2.1 -7,-2.6 -2,-0.5 2,-0.6 -0.970 13.0-170.8-127.9 121.9 19.3 30.7 43.4 45 48 A A E -GH 36 65C 0 20,-3.3 20,-3.2 -2,-0.4 2,-0.4 -0.940 11.3-177.1-110.7 119.9 21.2 27.8 42.0 46 49 A I E +GH 35 64C 1 -11,-2.9 -11,-1.4 -2,-0.6 2,-0.3 -0.929 16.3 139.2-116.0 141.5 19.4 24.4 41.9 47 50 A A E - H 0 63C 0 16,-2.2 16,-2.2 -2,-0.4 2,-0.4 -0.909 52.9 -73.1-162.9 178.4 20.9 21.1 40.7 48 51 A D E -GH 32 62C 0 -16,-2.7 -16,-1.1 -2,-0.3 2,-0.6 -0.761 34.4-155.6 -81.2 139.7 21.3 17.4 41.1 49 52 A A E -GH 31 61C 0 12,-2.4 12,-1.7 -2,-0.4 2,-0.9 -0.983 9.4-165.5-110.8 111.4 23.6 16.5 43.9 50 53 A R E -GH 30 60C 9 -20,-3.6 -20,-2.1 -2,-0.6 -21,-0.2 -0.781 4.9-172.6-105.5 92.6 24.9 13.1 43.0 51 54 A Y S S+ 0 0 6 -2,-0.9 -22,-2.1 8,-0.9 -1,-0.2 0.796 72.2 18.1 -49.5 -55.3 26.4 11.7 46.2 52 55 A E S S- 0 0 119 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.781 126.6 -7.1-100.5 -32.3 28.2 8.5 45.2 53 56 A T - 0 0 51 6,-0.2 -1,-0.3 2,-0.2 -23,-0.3 -0.970 57.8-116.1-156.9 162.4 28.7 8.5 41.5 54 57 A S S S+ 0 0 14 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.564 75.2 123.3 -78.5 -7.8 27.8 10.5 38.4 55 58 A F - 0 0 122 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 -0.217 68.9-128.1 -56.3 140.2 25.8 7.4 37.1 56 59 A D S S+ 0 0 56 1,-0.2 2,-1.4 34,-0.0 -1,-0.1 0.906 100.9 58.2 -60.2 -41.3 22.1 8.3 36.3 57 60 A N S S+ 0 0 10 57,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.654 91.5 85.6 -95.6 83.9 20.8 5.4 38.4 58 61 A S S S- 0 0 8 -2,-1.4 2,-0.5 30,-0.4 30,-0.2 -0.884 88.5 -45.6-160.0-174.4 22.2 6.2 41.8 59 62 A L + 0 0 18 28,-0.7 -8,-0.9 -2,-0.3 -7,-0.5 -0.499 62.6 165.8 -75.9 114.8 21.6 8.2 45.0 60 63 A I E +Hi 50 90C 0 29,-1.6 31,-1.6 -2,-0.5 2,-0.2 -0.977 18.0 179.9-136.5 130.0 20.5 11.8 44.2 61 64 A D E -H 49 0C 0 -12,-1.7 -12,-2.4 -2,-0.4 2,-0.6 -0.667 37.7-108.0-108.8 172.3 19.0 14.7 46.0 62 65 A T E -HJ 48 80C 0 18,-2.9 17,-2.3 -2,-0.2 18,-1.7 -0.941 38.2-156.3-104.9 119.1 18.1 18.1 44.6 63 66 A V E -HJ 47 78C 0 -16,-2.2 -16,-2.2 -2,-0.6 2,-0.4 -0.660 7.6-161.6 -96.6 149.6 20.5 20.7 46.0 64 67 A A E -HJ 46 77C 0 13,-3.2 13,-2.4 -2,-0.3 2,-0.4 -0.996 6.9-175.6-130.1 134.2 20.0 24.5 46.3 65 68 A K E -HJ 45 76C 22 -20,-3.2 -20,-3.3 -2,-0.4 2,-0.3 -0.974 11.9-170.7-118.0 147.0 22.6 27.2 46.7 66 69 A Y E -HJ 44 75C 23 9,-1.8 9,-2.5 -2,-0.4 2,-0.4 -0.996 7.0-177.2-143.0 144.8 21.5 30.8 47.2 67 70 A S E -H 43 0C 3 -24,-2.8 -24,-3.3 -2,-0.3 3,-0.2 -0.999 21.8-173.1-140.5 137.7 23.3 34.2 47.3 68 71 A V S S+ 0 0 49 -2,-0.4 6,-0.1 -26,-0.2 -1,-0.1 0.297 84.2 69.9-108.2 5.6 22.3 37.8 48.0 69 72 A D S > S- 0 0 59 4,-0.5 3,-1.4 -26,-0.1 -1,-0.2 -0.319 122.6 -91.6-116.9 49.4 25.7 39.2 47.0 70 73 A D T 3 S- 0 0 81 -29,-0.3 -2,-0.1 1,-0.3 -28,-0.1 0.784 86.9 -51.0 46.2 34.2 25.4 38.5 43.3 71 74 A G T 3 S+ 0 0 2 2,-0.3 -1,-0.3 -28,-0.1 3,-0.1 0.640 105.4 116.9 88.7 13.6 27.1 35.1 43.8 72 75 A E S < S+ 0 0 143 -3,-1.4 2,-0.3 1,-0.2 -2,-0.1 0.859 89.5 17.1 -81.0 -37.1 30.3 35.9 45.8 73 76 A T S S- 0 0 85 -4,-0.1 -4,-0.5 2,-0.0 -2,-0.3 -0.977 73.8-168.1-130.9 155.1 29.0 33.9 48.7 74 77 A W - 0 0 40 -2,-0.3 2,-0.3 -7,-0.1 -7,-0.2 -0.944 17.7-137.4-139.5 151.1 26.2 31.2 49.0 75 78 A E E -J 66 0C 121 -9,-2.5 -9,-1.8 -2,-0.3 2,-0.4 -0.743 28.3-139.2 -99.7 157.0 24.2 29.3 51.5 76 79 A T E +J 65 0C 43 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.971 29.8 149.0-128.1 139.0 23.7 25.6 50.9 77 80 A Q E -J 64 0C 36 -13,-2.4 -13,-3.2 -2,-0.4 2,-0.6 -0.944 45.0-109.9-155.9 163.4 20.7 23.4 51.4 78 81 A I E -J 63 0C 31 -2,-0.3 -15,-0.3 -15,-0.2 3,-0.1 -0.955 26.1-171.9-100.8 122.8 18.9 20.3 50.1 79 82 A A E + 0 0 8 -17,-2.3 2,-0.3 -2,-0.6 -16,-0.2 0.860 70.0 10.4 -81.3 -45.2 15.7 21.4 48.4 80 83 A I E -J 62 0C 4 -18,-1.7 -18,-2.9 11,-0.1 2,-0.4 -0.997 67.0-152.6-140.2 138.5 14.3 18.0 47.8 81 84 A K - 0 0 92 -2,-0.3 -20,-0.1 -20,-0.2 9,-0.1 -0.857 17.0-124.2-114.5 147.1 15.2 14.5 49.0 82 85 A N - 0 0 2 -2,-0.4 9,-0.1 -22,-0.2 29,-0.1 -0.190 40.2 -95.2 -71.9 174.3 14.7 11.2 47.4 83 86 A S - 0 0 56 27,-0.2 -1,-0.1 7,-0.1 28,-0.1 0.488 37.7-135.3 -72.5 -8.2 12.9 8.4 49.3 84 87 A R + 0 0 34 2,-0.2 -1,-0.1 1,-0.1 3,-0.1 0.665 63.3 133.0 54.9 26.0 16.0 6.7 50.7 85 88 A A S S- 0 0 65 1,-0.1 2,-0.3 26,-0.0 -1,-0.1 0.869 74.2 -15.6 -74.1 -29.0 14.4 3.3 49.8 86 89 A S S > S- 0 0 26 25,-0.3 3,-1.6 -28,-0.0 -2,-0.2 -0.928 78.4 -81.1-162.9-177.5 17.6 2.1 48.2 87 90 A S T 3 S+ 0 0 87 1,-0.3 -28,-0.7 -2,-0.3 25,-0.1 0.579 125.9 46.9 -81.1 -6.9 21.0 3.0 46.8 88 91 A V T 3 S+ 0 0 10 23,-0.3 -30,-0.4 -30,-0.2 -1,-0.3 0.285 79.2 134.2-109.9 7.1 19.6 4.1 43.5 89 92 A S < + 0 0 0 -3,-1.6 -29,-1.6 -32,-0.1 2,-0.3 -0.343 33.8 165.2 -58.5 138.7 16.8 6.2 45.0 90 93 A R E -iK 60 110C 6 20,-1.8 20,-2.6 -31,-0.2 2,-0.4 -0.992 43.4-148.9-163.6 141.1 16.7 9.5 43.2 91 94 A V E - 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