==== 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 1MS4 . 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) . 47675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 830 66.6 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 . 483 38.8 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 . 2 0.2 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 . 124 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 8.5 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 . 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 . 11 17 2 12 10 15 3 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 . 3 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 0 108 0, 0.0 332,-0.1 0, 0.0 334,-0.1 0.000 360.0 360.0 360.0-133.2 30.2 49.2 -14.6 2 2 A A > - 0 0 19 330,-0.3 3,-2.0 331,-0.1 371,-0.3 -0.543 360.0-116.4 -59.1 110.7 32.2 50.8 -11.8 3 3 A P T 3 S+ 0 0 90 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.234 98.0 15.0 -48.5 129.0 30.2 50.8 -8.5 4 4 A G T 3 S+ 0 0 60 1,-0.3 2,-0.1 368,-0.1 368,-0.1 0.157 98.8 120.6 89.0 -19.9 29.4 54.3 -7.3 5 5 A S < - 0 0 35 -3,-2.0 -1,-0.3 366,-0.1 2,-0.3 -0.454 38.8-178.8 -75.6 147.9 30.3 55.9 -10.7 6 6 A S E -A 370 0A 68 364,-1.4 364,-3.4 -2,-0.1 2,-0.3 -0.976 9.3-161.2-143.8 161.5 27.8 57.9 -12.7 7 7 A R E -A 369 0A 79 -2,-0.3 2,-0.3 362,-0.2 362,-0.2 -0.969 8.2-162.0-139.5 158.5 27.4 59.9 -15.9 8 8 A V E -A 368 0A 79 360,-1.3 360,-2.7 -2,-0.3 2,-1.2 -0.957 33.7-116.8-127.2 153.5 25.3 62.5 -17.8 9 9 A E E +A 367 0A 67 -2,-0.3 3,-0.3 358,-0.2 358,-0.2 -0.764 42.9 170.8 -88.3 94.7 25.2 63.2 -21.5 10 10 A L E S+ 0 0 24 -2,-1.2 2,-0.9 356,-0.9 -1,-0.2 0.898 70.8 39.0 -76.1 -48.3 26.6 66.7 -21.4 11 11 A F E S-A 366 0A 0 355,-1.9 355,-1.5 -3,-0.2 2,-0.7 -0.848 89.3-159.5-104.9 90.9 27.1 67.4 -25.0 12 12 A K >> - 0 0 95 -2,-0.9 4,-3.0 -3,-0.3 3,-1.9 -0.646 14.1-124.9 -90.8 114.3 23.9 65.8 -26.4 13 13 A R T 34 S+ 0 0 48 -2,-0.7 19,-0.2 1,-0.3 20,-0.2 -0.152 93.1 5.4 -51.6 141.7 24.0 64.8 -30.0 14 14 A Q T 34 S+ 0 0 124 17,-1.4 -1,-0.3 18,-0.9 18,-0.2 0.576 134.5 55.9 55.1 18.4 21.0 66.3 -32.0 15 15 A S T <4 S+ 0 0 56 -3,-1.9 -2,-0.2 16,-0.5 -1,-0.2 0.615 72.7 87.5-140.4 -51.9 20.0 68.2 -28.9 16 16 A S < - 0 0 20 -4,-3.0 15,-2.1 15,-0.2 2,-0.3 -0.343 62.8-143.6 -65.8 141.9 22.5 70.5 -27.3 17 17 A K E -F 30 0B 115 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.828 13.9-169.1-107.4 146.8 22.5 74.0 -28.6 18 18 A V E -F 29 0B 0 11,-1.8 11,-2.6 -2,-0.3 2,-1.3 -0.889 40.0 -96.1-127.7 155.8 25.5 76.4 -29.1 19 19 A P E -F 28 0B 26 0, 0.0 2,-0.7 0, 0.0 9,-0.2 -0.667 43.2-161.7 -75.9 97.0 25.6 80.1 -29.9 20 20 A F E -F 27 0B 29 7,-3.1 7,-2.1 -2,-1.3 2,-0.5 -0.731 6.6-163.3 -84.9 109.1 26.1 79.9 -33.7 21 21 A E E +F 26 0B 88 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.864 16.9 163.9-102.0 124.7 27.4 83.3 -34.8 22 22 A K E > -F 25 0B 97 3,-3.1 3,-1.9 -2,-0.5 -2,-0.0 -0.960 66.4 -14.6-142.0 122.7 27.2 84.3 -38.5 23 23 A D T 3 S- 0 0 144 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.826 128.4 -48.6 63.6 36.4 27.6 87.7 -40.0 24 24 A G T 3 S+ 0 0 70 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.413 119.0 109.7 81.6 -1.1 27.1 89.6 -36.8 25 25 A K E < -F 22 0B 148 -3,-1.9 -3,-3.1 2,-0.0 2,-0.4 -0.906 52.5-157.3-114.6 133.1 24.0 87.5 -35.9 26 26 A V E +F 21 0B 87 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.893 13.0 177.8-110.3 136.9 23.9 84.9 -33.2 27 27 A T E -F 20 0B 63 -7,-2.1 -7,-3.1 -2,-0.4 2,-0.5 -0.998 36.2-116.5-139.4 137.1 21.5 82.0 -33.0 28 28 A E E -F 19 0B 109 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.607 46.5-168.1 -69.1 119.0 21.1 79.1 -30.6 29 29 A R E -F 18 0B 58 -11,-2.6 -11,-1.8 -2,-0.5 2,-0.2 -0.956 22.7-123.7-125.5 130.3 21.8 76.2 -32.9 30 30 A V E -F 17 0B 68 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.468 28.1-142.9 -66.9 133.5 21.3 72.4 -32.5 31 31 A V - 0 0 0 -15,-2.1 -17,-1.4 -19,-0.2 -16,-0.5 -0.877 7.6-155.2-105.3 128.2 24.5 70.4 -33.0 32 32 A H S S+ 0 0 35 22,-1.1 -18,-0.9 21,-0.6 2,-0.4 0.986 74.2 5.1 -67.1 -58.5 24.5 67.0 -34.7 33 33 A S E -G 53 0C 0 20,-2.2 20,-2.9 23,-0.2 2,-0.4 -0.973 54.2-158.2-132.8 144.0 27.7 65.6 -33.2 34 34 A F E +G 52 0C 1 330,-2.1 2,-0.3 -2,-0.4 18,-0.2 -0.964 27.6 152.3-116.6 129.1 30.3 66.4 -30.6 35 35 A R E +G 51 0C 13 16,-1.1 16,-2.4 -2,-0.4 331,-0.1 -0.811 39.4 59.2-137.3-179.2 33.8 64.8 -30.7 36 36 A L E - 0 0 0 -2,-0.3 144,-0.3 14,-0.2 -1,-0.1 0.862 67.5-158.2 62.6 52.0 37.3 65.5 -29.6 37 37 A P E + 0 0 1 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.252 18.7 177.4 -64.8 138.8 36.9 66.0 -25.9 38 38 A A E -G 49 0C 1 11,-1.5 11,-3.3 142,-0.1 2,-0.5 -0.953 9.1-168.9-143.6 118.7 39.4 68.0 -23.9 39 39 A L E +G 48 0C 4 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.948 17.1 159.6-112.5 117.8 38.5 68.4 -20.1 40 40 A V E -G 47 0C 9 7,-2.6 7,-2.5 -2,-0.5 2,-0.5 -0.913 35.8-128.8-139.2 169.6 40.5 70.8 -17.9 41 41 A N E -G 46 0C 53 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.975 17.3-174.5-117.2 129.1 40.6 72.8 -14.8 42 42 A V E > S-G 45 0C 0 3,-2.4 3,-2.6 -2,-0.5 62,-0.1 -0.966 75.6 -38.0-121.9 107.2 41.5 76.5 -14.9 43 43 A D T 3 S- 0 0 89 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 0.827 123.8 -42.1 46.6 42.8 41.7 78.0 -11.4 44 44 A G T 3 S+ 0 0 29 1,-0.2 2,-0.5 29,-0.0 -1,-0.3 0.204 115.6 110.9 95.1 -15.1 38.9 75.9 -10.0 45 45 A V E < -G 42 0C 0 -3,-2.6 -3,-2.4 27,-0.1 2,-0.3 -0.800 64.1-135.2 -92.8 124.6 36.6 76.4 -13.0 46 46 A M E -GH 41 70C 0 24,-3.3 24,-1.9 -2,-0.5 2,-0.4 -0.645 21.7-167.8 -77.7 143.3 36.0 73.2 -15.1 47 47 A V E -GH 40 69C 0 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.5 -0.983 8.8-166.4-135.9 121.4 36.2 73.7 -18.9 48 48 A A E -GH 39 68C 0 20,-3.3 20,-2.6 -2,-0.4 2,-0.4 -0.931 12.5-175.2-109.4 121.6 35.0 71.2 -21.5 49 49 A I E +GH 38 67C 0 -11,-3.3 -11,-1.5 -2,-0.5 2,-0.3 -0.916 15.8 135.4-119.5 144.2 36.2 71.9 -25.1 50 50 A A E - H 0 66C 0 16,-2.7 16,-3.6 -2,-0.4 2,-0.5 -0.980 52.9 -70.4-168.1 172.5 35.3 70.1 -28.2 51 51 A D E -GH 35 65C 0 -16,-2.4 -16,-1.1 -2,-0.3 2,-0.7 -0.735 32.0-158.5 -74.1 127.7 34.2 69.9 -31.8 52 52 A A E -GH 34 64C 0 12,-2.8 12,-1.7 -2,-0.5 2,-1.1 -0.910 10.3-166.9-101.9 97.4 30.6 71.0 -32.5 53 53 A R E -GH 33 63C 9 -20,-2.9 -20,-2.2 -2,-0.7 -21,-0.6 -0.756 4.1-164.2 -90.1 100.1 30.0 69.3 -35.8 54 54 A Y S S+ 0 0 3 8,-1.6 -22,-1.1 -2,-1.1 -1,-0.2 0.826 72.5 15.0 -58.0 -44.7 26.8 71.1 -36.8 55 55 A E S S- 0 0 121 7,-0.5 2,-0.3 1,-0.4 -1,-0.2 0.580 126.6 -4.2-114.2 -19.2 25.3 68.9 -39.6 56 56 A T - 0 0 55 6,-0.3 -1,-0.4 2,-0.2 -23,-0.2 -0.953 59.4-114.9-166.6 159.7 27.1 65.6 -39.6 57 57 A S S S+ 0 0 12 305,-0.5 4,-0.1 -2,-0.3 306,-0.1 0.480 72.9 126.7 -76.4 -6.2 29.9 63.7 -37.8 58 58 A F - 0 0 116 1,-0.2 -2,-0.2 2,-0.1 3,-0.1 -0.317 66.8-130.2 -54.9 131.9 31.8 63.6 -41.2 59 59 A D S S+ 0 0 58 1,-0.2 2,-1.4 58,-0.0 -1,-0.2 0.861 99.3 58.6 -57.2 -37.5 35.2 65.0 -40.5 60 60 A N S S+ 0 0 8 57,-0.2 2,-0.3 2,-0.0 -1,-0.2 -0.599 90.7 91.0 -96.6 81.5 35.2 67.4 -43.4 61 61 A S S S- 0 0 6 -2,-1.4 2,-0.5 30,-0.1 30,-0.2 -0.868 87.5 -44.9-151.5-172.5 32.1 69.4 -42.5 62 62 A L + 0 0 19 28,-0.7 -8,-1.6 -2,-0.3 -7,-0.5 -0.470 65.7 167.4 -69.2 117.5 31.0 72.5 -40.7 63 63 A I E +Hi 53 93C 1 29,-1.6 31,-1.1 -2,-0.5 2,-0.3 -0.991 19.5 179.5-135.9 133.5 32.7 72.6 -37.3 64 64 A D E -H 52 0C 0 -12,-1.7 -12,-2.8 -2,-0.4 2,-0.6 -0.881 36.7-111.6-116.6 159.2 33.2 75.2 -34.6 65 65 A T E -HJ 51 83C 0 18,-3.0 17,-1.9 -2,-0.3 18,-1.5 -0.833 38.8-160.0 -87.8 128.4 35.1 74.6 -31.3 66 66 A V E -HJ 50 81C 0 -16,-3.6 -16,-2.7 -2,-0.6 2,-0.4 -0.753 10.4-165.7-109.6 154.6 32.7 74.6 -28.4 67 67 A A E -HJ 49 80C 0 13,-2.3 13,-2.5 -2,-0.3 2,-0.4 -0.995 6.0-172.8-132.0 134.2 33.3 75.1 -24.7 68 68 A K E -HJ 48 79C 22 -20,-2.6 -20,-3.3 -2,-0.4 2,-0.4 -0.952 15.6-166.3-114.2 144.8 31.1 74.5 -21.8 69 69 A Y E -HJ 47 78C 23 9,-2.4 9,-2.6 -2,-0.4 2,-0.3 -0.993 8.1-173.1-136.0 150.3 32.2 75.6 -18.4 70 70 A S E -H 46 0C 3 -24,-1.9 -24,-3.3 -2,-0.4 3,-0.3 -0.998 22.5-170.9-141.4 139.5 31.2 75.0 -14.7 71 71 A V S S+ 0 0 55 -2,-0.3 6,-0.1 -26,-0.2 -1,-0.1 0.362 87.0 65.1-104.2 -1.2 32.1 76.3 -11.3 72 72 A D S > S- 0 0 50 4,-0.5 3,-0.9 -26,-0.1 -1,-0.2 -0.198 119.9 -89.5-119.3 42.5 30.1 73.6 -9.5 73 73 A D T 3 S- 0 0 60 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.782 87.5 -50.9 56.6 32.8 32.0 70.4 -10.4 74 74 A G T 3 S+ 0 0 5 2,-0.3 -1,-0.2 -28,-0.1 3,-0.1 0.615 109.5 112.5 84.9 15.3 30.0 69.6 -13.6 75 75 A E S < S+ 0 0 135 -3,-0.9 2,-0.3 1,-0.2 -2,-0.1 0.709 86.6 17.1 -87.3 -31.3 26.5 69.9 -12.2 76 76 A T S S- 0 0 86 2,-0.0 -4,-0.5 0, 0.0 2,-0.3 -0.995 73.8-167.9-137.0 153.2 25.7 73.0 -14.2 77 77 A W - 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