==== 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 19-SEP-02 1MS1 . 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 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46424.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 820 65.9 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 . 480 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 . 7 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 . 123 9.9 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 . 61 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 1 0 1 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 11 3 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 43 0, 0.0 332,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 128.2 42.6 6.2 12.8 2 2 A A > - 0 0 15 1,-0.1 3,-2.1 2,-0.1 371,-0.3 -0.189 360.0 -83.6 -69.0 155.7 42.0 9.9 12.0 3 3 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.366 119.3 26.1 -54.8 134.2 43.9 12.7 13.8 4 4 A G T 3 S+ 0 0 54 1,-0.4 368,-0.2 368,-0.1 2,-0.1 0.118 100.3 108.8 95.8 -19.5 42.2 13.5 17.1 5 5 A S < + 0 0 19 -3,-2.1 -1,-0.4 367,-0.1 2,-0.3 -0.475 44.6 177.8 -86.8 161.3 40.8 10.1 17.4 6 6 A S E -A 370 0A 52 364,-1.4 364,-3.1 -2,-0.1 2,-0.3 -0.959 8.1-163.5-154.5 169.0 42.1 7.5 19.9 7 7 A R E -A 369 0A 16 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.982 9.4-151.4-154.2 165.5 41.5 4.0 21.2 8 8 A V E -A 368 0A 61 360,-1.6 360,-2.9 -2,-0.3 2,-1.1 -0.941 35.4-107.7-132.3 158.9 42.1 1.5 23.9 9 9 A E E +A 367 0A 35 -2,-0.3 3,-0.2 358,-0.2 358,-0.2 -0.780 45.4 170.9 -84.8 102.0 42.3 -2.3 23.9 10 10 A L E S+ 0 0 19 356,-1.4 2,-0.8 -2,-1.1 357,-0.2 0.913 70.5 35.9 -85.8 -48.2 39.0 -3.0 25.6 11 11 A F E S-A 366 0A 0 355,-2.3 355,-2.3 23,-0.1 2,-0.6 -0.903 89.3-158.0-105.1 98.7 38.6 -6.8 25.2 12 12 A K >> - 0 0 69 -2,-0.8 4,-2.4 -3,-0.2 3,-1.8 -0.724 12.9-124.4 -91.2 115.7 42.3 -7.8 25.6 13 13 A R T 34 S+ 0 0 19 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.196 92.2 2.6 -53.6 139.0 43.3 -11.1 24.1 14 14 A Q T 34 S+ 0 0 119 17,-2.1 -1,-0.3 18,-0.4 18,-0.2 0.699 134.1 57.4 56.4 23.0 45.0 -13.5 26.6 15 15 A S T <4 S+ 0 0 59 -3,-1.8 -2,-0.2 16,-0.6 -1,-0.2 0.487 75.7 83.7-142.3 -61.5 44.4 -10.9 29.3 16 16 A S < - 0 0 17 -4,-2.4 15,-2.0 15,-0.2 2,-0.3 -0.284 64.3-147.5 -57.7 136.3 40.8 -9.9 29.9 17 17 A K E -F 30 0B 109 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.757 11.9-166.7-108.6 153.3 38.8 -12.2 32.1 18 18 A V E -F 29 0B 1 11,-2.0 11,-3.1 -2,-0.3 2,-1.4 -0.921 38.1 -96.0-132.9 155.9 35.1 -13.1 32.1 19 19 A P E -F 28 0B 28 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.631 42.4-158.4 -77.4 93.5 33.0 -14.9 34.8 20 20 A F E -F 27 0B 26 7,-2.8 7,-2.4 -2,-1.4 2,-0.5 -0.630 5.3-158.6 -78.3 114.5 33.1 -18.5 33.5 21 21 A E E +F 26 0B 88 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.802 22.7 153.7 -97.9 129.7 30.1 -20.4 34.9 22 22 A K E > -F 25 0B 101 3,-2.8 3,-1.7 -2,-0.5 65,-0.0 -0.915 65.7 -8.8-156.8 129.8 30.2 -24.2 35.0 23 23 A D T 3 S- 0 0 152 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.889 128.2 -52.2 53.3 44.9 28.5 -26.8 37.2 24 24 A G T 3 S+ 0 0 74 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.536 118.2 105.6 72.2 7.3 27.2 -24.1 39.5 25 25 A K E < -F 22 0B 106 -3,-1.7 -3,-2.8 2,-0.0 2,-0.5 -0.941 54.4-153.0-119.8 143.6 30.6 -22.5 40.1 26 26 A V E +F 21 0B 77 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.958 15.8 175.9-117.9 130.7 31.8 -19.2 38.6 27 27 A T E -F 20 0B 46 -7,-2.4 -7,-2.8 -2,-0.5 2,-0.7 -0.992 37.1-113.1-134.9 141.5 35.5 -18.4 38.0 28 28 A E E -F 19 0B 112 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.621 44.8-169.2 -72.5 110.3 37.2 -15.4 36.4 29 29 A R E -F 18 0B 64 -11,-3.1 -11,-2.0 -2,-0.7 2,-0.2 -0.889 22.3-124.0-115.0 133.4 38.7 -17.0 33.3 30 30 A V E -F 17 0B 67 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.503 28.7-140.0 -70.1 137.8 41.3 -15.5 30.9 31 31 A V - 0 0 0 -15,-2.0 -17,-2.1 -19,-0.3 -16,-0.6 -0.876 7.6-152.6-106.9 132.6 40.0 -15.4 27.3 32 32 A H S S+ 0 0 40 22,-1.0 -18,-0.4 21,-0.5 2,-0.3 0.976 76.6 2.8 -64.0 -56.8 42.2 -16.3 24.3 33 33 A S E -G 53 0C 0 20,-2.2 20,-2.7 23,-0.3 2,-0.4 -0.976 55.1-154.0-137.9 146.7 40.4 -14.2 21.7 34 34 A F E +G 52 0C 1 330,-2.7 2,-0.3 -2,-0.3 18,-0.2 -0.984 29.4 162.2-118.7 130.5 37.4 -11.8 21.4 35 35 A R E +G 51 0C 10 16,-1.2 16,-3.2 -2,-0.4 331,-0.1 -0.843 38.8 46.5-138.7 173.3 35.6 -11.6 18.1 36 36 A L E - 0 0 3 -2,-0.3 144,-0.2 14,-0.2 -1,-0.2 0.953 69.0-152.3 57.3 63.8 32.4 -10.4 16.5 37 37 A P E - 0 0 0 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.364 18.7-178.8 -68.0 141.0 31.9 -6.9 18.0 38 38 A A E -G 49 0C 1 11,-1.8 11,-3.2 142,-0.1 2,-0.5 -0.955 6.8-171.9-139.2 115.7 28.4 -5.4 18.5 39 39 A L E +G 48 0C 3 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.944 14.9 161.1-117.5 120.3 28.4 -2.0 20.0 40 40 A V E -G 47 0C 7 7,-3.0 7,-3.0 -2,-0.5 2,-0.5 -0.861 36.7-126.8-135.5 167.2 25.1 -0.4 21.0 41 41 A N E -G 46 0C 53 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.967 20.4-171.9-113.3 119.3 23.4 2.3 23.1 42 42 A V E > S-G 45 0C 0 3,-3.1 3,-2.4 -2,-0.5 62,-0.1 -0.887 72.4 -44.1-113.1 100.0 20.6 1.2 25.4 43 43 A D T 3 S- 0 0 98 -2,-0.7 -1,-0.1 1,-0.3 3,-0.1 0.828 124.9 -37.1 54.6 35.8 18.8 4.1 26.9 44 44 A G T 3 S+ 0 0 28 1,-0.2 2,-0.6 96,-0.0 -1,-0.3 0.275 116.7 111.2 99.3 -11.1 22.1 5.9 27.7 45 45 A V E < -G 42 0C 0 -3,-2.4 -3,-3.1 27,-0.1 2,-0.4 -0.875 62.2-138.7-101.5 121.0 24.1 2.8 28.6 46 46 A M E -GH 41 70C 0 24,-2.2 24,-2.3 -2,-0.6 2,-0.4 -0.625 23.0-170.6 -74.3 129.1 26.9 1.7 26.2 47 47 A V E -GH 40 69C 0 -7,-3.0 -7,-3.0 -2,-0.4 2,-0.5 -0.988 11.2-166.1-128.3 130.4 26.9 -2.1 25.7 48 48 A A E -GH 39 68C 0 20,-3.1 20,-2.4 -2,-0.4 2,-0.4 -0.966 11.3-173.8-114.7 119.1 29.6 -4.0 23.9 49 49 A I E +GH 38 67C 0 -11,-3.2 -11,-1.8 -2,-0.5 2,-0.3 -0.882 16.4 140.9-114.6 144.3 28.7 -7.6 23.0 50 50 A A E - H 0 66C 0 16,-2.1 16,-1.9 -2,-0.4 2,-0.4 -0.966 50.8 -76.2-162.1 177.5 31.1 -10.2 21.5 51 51 A D E -GH 35 65C 0 -16,-3.2 -16,-1.2 -2,-0.3 2,-0.7 -0.750 30.1-154.1 -82.7 136.2 32.3 -13.8 21.3 52 52 A A E -GH 34 64C 0 12,-3.0 12,-1.6 -2,-0.4 2,-1.2 -0.924 11.2-168.1-106.2 99.2 34.5 -14.8 24.2 53 53 A R E -GH 33 63C 7 -20,-2.7 -20,-2.2 -2,-0.7 -21,-0.5 -0.766 5.3-167.6 -91.5 94.2 36.6 -17.6 22.5 54 54 A Y S S+ 0 0 7 8,-1.3 -22,-1.0 -2,-1.2 -1,-0.2 0.785 71.8 16.4 -54.1 -42.4 38.2 -19.1 25.6 55 55 A E S S- 0 0 100 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.670 127.6 -4.9-112.7 -23.4 40.9 -21.4 24.2 56 56 A T - 0 0 49 6,-0.3 -1,-0.3 2,-0.2 -23,-0.3 -0.955 60.0-116.0-166.5 162.8 41.5 -20.5 20.6 57 57 A S S S+ 0 0 12 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.463 72.0 127.1 -90.9 -3.8 40.2 -18.2 17.9 58 58 A F - 0 0 80 1,-0.1 3,-0.4 2,-0.1 -2,-0.2 -0.284 67.0-127.9 -51.4 134.1 39.1 -21.2 15.8 59 59 A D S S+ 0 0 59 1,-0.3 2,-1.1 58,-0.0 -1,-0.1 0.849 101.3 56.2 -56.6 -38.5 35.4 -20.9 14.9 60 60 A N S S+ 0 0 9 57,-0.2 -1,-0.3 2,-0.0 2,-0.2 -0.534 91.5 91.2-101.9 70.6 34.4 -24.3 16.2 61 61 A S S S- 0 0 4 -2,-1.1 2,-0.4 -3,-0.4 30,-0.2 -0.805 87.7 -46.2-146.1-177.5 35.6 -24.1 19.8 62 62 A L + 0 0 9 28,-0.6 -8,-1.3 -2,-0.2 -7,-0.5 -0.424 66.0 164.5 -65.6 116.1 34.5 -23.1 23.3 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.4 -2,-0.4 2,-0.3 -0.995 19.8-179.8-138.9 134.0 32.6 -19.8 23.1 64 64 A D E -H 52 0C 0 -12,-1.6 -12,-3.0 -2,-0.4 2,-0.7 -0.876 38.0-108.5-117.9 160.6 30.3 -17.8 25.3 65 65 A T E -HJ 51 83C 0 18,-2.6 17,-2.2 -2,-0.3 18,-1.6 -0.809 38.6-161.6 -90.4 116.4 28.7 -14.4 24.5 66 66 A V E -HJ 50 81C 0 -16,-1.9 -16,-2.1 -2,-0.7 2,-0.4 -0.638 6.1-164.0 -96.0 152.7 30.3 -11.7 26.7 67 67 A A E -HJ 49 80C 0 13,-2.6 13,-2.6 -2,-0.2 2,-0.4 -0.999 7.1-173.3-133.7 139.2 29.0 -8.3 27.4 68 68 A K E -HJ 48 79C 20 -20,-2.4 -20,-3.1 -2,-0.4 2,-0.3 -0.976 13.7-169.3-122.6 143.8 30.7 -5.2 28.8 69 69 A Y E -HJ 47 78C 30 9,-2.2 9,-2.4 -2,-0.4 2,-0.4 -0.979 6.7-168.8-137.5 153.9 28.7 -2.1 29.7 70 70 A S E -H 46 0C 2 -24,-2.3 -24,-2.2 -2,-0.3 3,-0.3 -0.999 21.2-170.3-143.1 138.4 29.5 1.5 30.6 71 71 A V S S+ 0 0 53 -2,-0.4 76,-0.1 5,-0.3 6,-0.1 0.312 88.5 61.9-106.3 6.0 27.6 4.5 31.9 72 72 A D S > S- 0 0 60 4,-0.5 3,-0.8 -26,-0.1 -1,-0.1 -0.092 120.0 -93.8-121.3 35.6 30.4 6.9 31.3 73 73 A D T 3 S- 0 0 55 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.844 88.3 -43.6 58.1 38.4 30.7 6.7 27.6 74 74 A G T 3 S+ 0 0 5 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.455 107.3 112.3 94.7 1.3 33.4 4.1 27.6 75 75 A E S < S+ 0 0 137 -3,-0.8 2,-0.3 1,-0.2 -2,-0.1 0.953 89.9 12.4 -70.8 -49.0 35.8 5.2 30.3 76 76 A T S S- 0 0 89 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.959 73.0-165.7-128.0 151.0 35.0 2.3 32.6 77 77 A W - 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