==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-OCT-02 1N1Y . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA RANGELI; . AUTHOR M.F.AMAYA,A.BUSCHIAZZO,T.NGUYEN,P.M.ALZARI . 628 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25574.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 62.6 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 . 236 37.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 51 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 4.8 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 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 . 3 8 3 5 7 5 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 1 A A 0 0 75 0, 0.0 335,-3.0 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 142.7 53.4 -1.2 4.8 2 2 A A + 0 0 84 333,-0.2 2,-0.3 2,-0.1 335,-0.1 0.502 360.0 26.9 -80.7 -4.9 51.6 -3.3 7.5 3 3 A S S S- 0 0 45 333,-0.2 336,-0.2 336,-0.1 333,-0.2 -0.945 114.2 -48.5-148.5 167.2 50.5 -0.2 9.4 4 4 A L S S- 0 0 28 334,-0.8 333,-0.2 -2,-0.3 4,-0.1 -0.138 78.2-103.2 -40.0 121.3 49.6 3.4 8.8 5 5 A A > - 0 0 11 331,-0.3 3,-1.8 1,-0.1 372,-0.3 -0.149 36.0 -94.6 -58.3 141.7 52.6 4.6 6.8 6 6 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.274 114.2 32.6 -51.2 137.2 55.4 6.7 8.3 7 7 A G T 3 S+ 0 0 65 1,-0.4 2,-0.3 -3,-0.1 369,-0.1 0.376 100.2 106.5 90.9 -3.7 54.7 10.4 7.8 8 8 A S < + 0 0 19 -3,-1.8 -1,-0.4 368,-0.1 2,-0.3 -0.761 43.9 173.6-107.7 155.8 51.0 9.9 8.0 9 9 A S E -A 374 0A 64 365,-0.8 365,-2.6 -2,-0.3 2,-0.3 -0.924 12.0-160.5-152.0 174.6 48.6 10.8 10.9 10 10 A R E -A 373 0A 67 -2,-0.3 2,-0.3 363,-0.2 363,-0.2 -0.982 8.0-144.6-157.0 162.9 45.0 11.0 12.0 11 11 A V E -A 372 0A 82 361,-1.9 361,-2.4 -2,-0.3 2,-1.9 -0.950 32.2-111.2-131.6 153.3 42.6 12.6 14.6 12 12 A E E + 0 0 63 -2,-0.3 3,-0.3 359,-0.2 359,-0.2 -0.560 45.6 169.3 -82.9 76.0 39.5 11.3 16.4 13 13 A L E S+ 0 0 21 -2,-1.9 2,-1.0 357,-0.4 -1,-0.2 0.936 72.7 36.9 -55.3 -57.2 37.1 13.6 14.5 14 14 A F E S-A 370 0A 1 356,-2.3 356,-2.2 -3,-0.2 2,-0.5 -0.822 88.2-162.6-100.0 93.7 33.9 11.9 15.6 15 15 A K >> - 0 0 85 -2,-1.0 4,-2.3 -3,-0.3 3,-1.0 -0.671 15.7-122.9 -86.2 123.9 34.8 11.0 19.2 16 16 A R T 34 S+ 0 0 63 -2,-0.5 20,-0.2 1,-0.3 21,-0.2 -0.289 88.7 1.3 -64.6 145.0 32.7 8.4 21.0 17 17 A K T 34 S+ 0 0 132 18,-1.8 -1,-0.3 19,-0.6 19,-0.1 0.834 132.0 59.7 43.8 41.4 30.9 9.3 24.2 18 18 A N T <4 S+ 0 0 108 -3,-1.0 -2,-0.2 17,-0.5 -1,-0.2 0.326 76.0 83.8-153.8 -54.3 32.4 12.8 24.0 19 19 A S < - 0 0 19 -4,-2.3 16,-0.7 16,-0.2 -1,-0.3 -0.386 62.6-149.3 -68.0 139.6 31.4 14.7 20.8 20 20 A T E -F 34 0B 56 14,-0.2 14,-0.2 -2,-0.1 12,-0.1 -0.726 6.2-155.7-110.1 159.7 28.1 16.5 20.9 21 21 A V E -F 33 0B 2 12,-1.4 2,-2.3 -2,-0.3 12,-1.6 -0.989 33.0-104.1-135.3 143.4 25.5 17.4 18.2 22 22 A P E -F 32 0B 29 0, 0.0 10,-0.2 0, 0.0 63,-0.2 -0.404 47.8-172.6 -65.9 76.3 22.9 20.1 18.0 23 23 A F E -F 31 0B 7 -2,-2.3 8,-2.1 8,-1.2 2,-0.5 -0.489 12.4-143.0 -74.1 140.4 19.9 17.9 18.8 24 24 A E E -F 30 0B 73 6,-0.2 6,-0.2 -2,-0.2 5,-0.1 -0.920 8.4-144.5-111.3 121.7 16.4 19.6 18.4 25 25 A E > - 0 0 68 4,-2.3 3,-1.6 -2,-0.5 0, 0.0 -0.188 35.7 -95.5 -72.1 170.8 13.6 18.8 20.8 26 26 A S T 3 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.874 123.3 53.1 -55.4 -40.5 10.0 18.6 19.7 27 27 A N T 3 S- 0 0 133 1,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.427 120.4-102.4 -80.9 0.2 9.3 22.3 20.7 28 28 A G S < S+ 0 0 32 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.170 75.7 134.6 103.2 -19.6 12.2 23.7 18.7 29 29 A T - 0 0 75 -5,-0.1 -4,-2.3 1,-0.1 2,-0.5 -0.350 45.5-141.6 -64.4 145.5 14.8 24.3 21.5 30 30 A I E +F 24 0B 105 -6,-0.2 2,-0.4 -2,-0.0 -6,-0.2 -0.946 22.2 174.6-117.9 127.9 18.3 23.1 20.7 31 31 A R E -F 23 0B 113 -8,-2.1 -8,-1.2 -2,-0.5 2,-0.2 -0.995 36.1-112.7-134.6 134.5 20.7 21.5 23.1 32 32 A E E -F 22 0B 120 -2,-0.4 2,-0.4 -10,-0.2 -12,-0.0 -0.443 42.6-164.7 -61.5 129.6 24.1 19.9 22.7 33 33 A R E -F 21 0B 37 -12,-1.6 -12,-1.4 -2,-0.2 -1,-0.0 -0.975 18.6-118.2-131.1 134.1 23.8 16.2 23.2 34 34 A V E -F 20 0B 85 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.173 26.3-146.8 -59.6 154.2 26.3 13.4 23.8 35 35 A V - 0 0 0 -16,-0.7 -18,-1.8 -20,-0.2 -17,-0.5 -0.979 10.4-156.0-133.0 121.9 26.5 10.6 21.3 36 36 A H S S+ 0 0 38 22,-2.1 -19,-0.6 -2,-0.4 2,-0.3 0.970 76.7 1.3 -55.8 -60.1 27.2 6.9 22.1 37 37 A S E -G 57 0C 0 20,-2.8 20,-2.5 23,-0.2 2,-0.5 -0.948 52.6-151.6-137.6 155.2 28.5 6.0 18.6 38 38 A F E +G 56 0C 1 330,-1.6 2,-0.3 -2,-0.3 18,-0.2 -0.987 31.9 163.9-124.6 119.8 29.3 7.4 15.2 39 39 A R E +G 55 0C 17 16,-1.5 16,-3.8 -2,-0.5 331,-0.1 -0.808 37.8 38.3-133.1 172.6 29.1 5.0 12.2 40 40 A I E S- 0 0 3 -2,-0.3 61,-0.2 14,-0.2 -1,-0.2 0.967 70.2-162.7 53.4 74.7 28.8 4.7 8.4 41 41 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.422 20.8 176.1 -90.1 159.6 31.1 7.5 7.2 42 42 A T E -G 53 0C 3 11,-1.3 11,-3.0 -2,-0.1 2,-0.4 -0.841 6.2-170.6-161.1 120.4 31.4 9.3 3.8 43 43 A I E +G 52 0C 3 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.963 15.5 162.8-119.2 131.0 33.7 12.3 3.0 44 44 A V E -G 51 0C 14 7,-1.6 7,-2.2 -2,-0.4 2,-0.6 -0.878 35.8-110.6-139.5 170.9 33.5 14.2 -0.2 45 45 A N E -G 50 0C 59 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.917 25.4-176.5-112.1 114.8 34.5 17.5 -1.8 46 46 A V E > S-G 49 0C 0 3,-3.2 3,-3.1 -2,-0.6 62,-0.1 -0.927 73.8 -38.9-111.0 111.0 31.9 20.1 -2.7 47 47 A D T 3 S- 0 0 88 -2,-0.6 -1,-0.1 60,-0.4 3,-0.1 0.833 125.6 -41.1 44.6 43.2 33.3 23.2 -4.5 48 48 A G T 3 S+ 0 0 34 1,-0.2 2,-0.5 29,-0.0 -1,-0.3 0.407 117.8 114.8 88.8 -2.0 36.4 23.2 -2.3 49 49 A V E < -G 46 0C 2 -3,-3.1 -3,-3.2 27,-0.1 2,-0.3 -0.894 61.2-135.5-108.7 127.8 34.4 22.3 0.9 50 50 A M E -GH 45 74C 1 24,-1.6 24,-2.0 -2,-0.5 2,-0.4 -0.614 20.8-169.4 -79.1 134.6 34.9 19.0 2.8 51 51 A V E -GH 44 73C 0 -7,-2.2 -7,-1.6 -2,-0.3 2,-0.6 -0.940 5.5-166.7-132.1 112.0 31.7 17.3 3.9 52 52 A A E -GH 43 72C 0 20,-2.4 20,-1.7 -2,-0.4 2,-0.4 -0.861 8.0-170.8-100.9 121.6 31.7 14.4 6.3 53 53 A I E +GH 42 71C 1 -11,-3.0 -11,-1.3 -2,-0.6 2,-0.3 -0.901 17.5 145.1-112.6 139.2 28.4 12.4 6.6 54 54 A A E - H 0 70C 0 16,-1.7 16,-1.9 -2,-0.4 2,-0.4 -0.994 48.8 -85.1-164.5 165.1 27.7 9.7 9.2 55 55 A D E -GH 39 69C 1 -16,-3.8 -16,-1.5 -2,-0.3 2,-0.9 -0.625 29.8-152.4 -77.4 128.8 25.2 8.0 11.5 56 56 A A E -GH 38 68C 0 12,-2.8 12,-1.5 -2,-0.4 2,-1.0 -0.864 13.2-171.6-101.8 96.9 24.8 9.7 14.9 57 57 A R E -GH 37 67C 2 -20,-2.5 -20,-2.8 -2,-0.9 -21,-0.2 -0.789 2.5-174.6 -93.7 98.9 23.8 6.7 17.1 58 58 A Y S S+ 0 0 6 8,-1.1 -22,-2.1 -2,-1.0 -1,-0.2 0.907 72.6 18.6 -60.3 -54.9 22.8 8.5 20.4 59 59 A E S S- 0 0 119 7,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.771 126.3 -5.2 -96.4 -30.8 22.1 5.6 22.8 60 60 A T - 0 0 37 6,-0.3 -1,-0.2 2,-0.2 -23,-0.2 -0.987 57.3-115.1-161.0 164.8 23.8 2.5 21.4 61 61 A S S S+ 0 0 12 305,-0.3 4,-0.1 -2,-0.3 306,-0.1 0.584 76.4 114.1 -82.3 -11.5 25.7 1.1 18.4 62 62 A F S S- 0 0 145 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 -0.220 74.4-123.7 -61.9 151.1 22.9 -1.4 17.5 63 63 A D S S+ 0 0 80 1,-0.2 2,-1.2 58,-0.1 -1,-0.1 0.827 101.5 65.5 -64.2 -34.1 21.1 -0.9 14.2 64 64 A N S S+ 0 0 45 57,-0.2 2,-0.3 2,-0.0 -1,-0.2 -0.637 87.9 79.4 -96.4 79.6 17.7 -0.7 15.9 65 65 A S S S- 0 0 7 -2,-1.2 2,-0.5 30,-0.3 30,-0.2 -0.916 89.1 -45.1-161.4-175.6 17.9 2.5 18.0 66 66 A F + 0 0 27 28,-0.3 -8,-1.1 -2,-0.3 -7,-0.5 -0.526 66.3 164.9 -68.3 113.7 17.6 6.3 18.1 67 67 A I E +Hi 57 97C 0 29,-1.2 31,-0.6 -2,-0.5 2,-0.3 -0.978 18.1 173.8-137.1 147.9 19.6 7.5 15.1 68 68 A E E -H 56 0C 0 -12,-1.5 -12,-2.8 -2,-0.3 2,-0.8 -0.981 39.7-100.7-147.2 153.7 20.0 10.8 13.1 69 69 A T E -HJ 55 87C 0 18,-1.6 17,-1.6 -2,-0.3 18,-1.0 -0.669 39.3-162.9 -84.5 108.3 22.4 11.9 10.3 70 70 A A E -HJ 54 85C 0 -16,-1.9 -16,-1.7 -2,-0.8 2,-0.3 -0.453 3.2-161.7 -85.8 159.8 25.2 14.0 11.6 71 71 A V E -HJ 53 84C 0 13,-2.0 13,-2.0 -18,-0.2 2,-0.4 -0.998 14.3-174.4-144.3 145.3 27.4 16.3 9.5 72 72 A K E -HJ 52 83C 26 -20,-1.7 -20,-2.4 -2,-0.3 2,-0.3 -0.937 15.0-175.8-139.9 114.6 30.8 18.0 9.9 73 73 A Y E -HJ 51 82C 21 9,-1.3 9,-1.9 -2,-0.4 2,-0.3 -0.796 2.4-168.7-113.7 157.3 32.0 20.4 7.2 74 74 A S E -H 50 0C 3 -24,-2.0 -24,-1.6 -2,-0.3 7,-0.1 -0.977 24.9-173.5-143.5 154.7 35.3 22.3 6.7 75 75 A V S S+ 0 0 48 5,-0.3 76,-0.1 -2,-0.3 -1,-0.1 0.410 87.2 59.1-122.3 -8.2 36.8 25.1 4.6 76 76 A D S > S- 0 0 55 4,-0.4 3,-2.1 -26,-0.1 -1,-0.1 -0.332 115.9 -98.0-120.2 49.5 40.4 24.8 5.8 77 77 A D T 3 S- 0 0 65 -29,-0.3 -28,-0.0 1,-0.3 -29,-0.0 0.757 92.2 -38.5 40.8 37.9 41.2 21.2 4.9 78 78 A G T 3 S+ 0 0 12 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.455 108.5 112.6 101.1 0.9 40.5 20.0 8.4 79 79 A A S < S+ 0 0 79 -3,-2.1 2,-0.3 1,-0.2 -2,-0.1 0.981 88.7 13.7 -67.4 -56.5 41.9 22.7 10.6 80 80 A T S S- 0 0 82 -4,-0.0 -4,-0.4 2,-0.0 -2,-0.4 -0.853 74.4-159.9-119.1 156.6 38.5 23.8 11.9 81 81 A W - 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