==== 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 20-OCT-02 1N1T . 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) . 24229.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 407 64.8 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 . 243 38.7 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 . 58 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 8.4 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 0 1 0 0 0 0 0 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 . 3 9 2 3 8 4 3 6 2 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 66 0, 0.0 335,-2.8 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 140.5 52.7 -1.3 3.6 2 2 A A + 0 0 83 333,-0.2 2,-0.3 2,-0.1 338,-0.1 0.356 360.0 11.3 -74.9 2.0 51.3 -3.7 6.3 3 3 A S S S- 0 0 35 333,-0.2 336,-0.2 336,-0.1 333,-0.2 -0.936 118.5 -38.9-166.3 168.5 49.8 -0.7 8.1 4 4 A L S S- 0 0 28 334,-1.3 333,-0.2 -2,-0.3 3,-0.1 -0.104 81.3-108.0 -41.0 128.9 49.0 3.0 7.5 5 5 A A > - 0 0 12 1,-0.1 3,-2.6 331,-0.1 372,-0.4 -0.242 27.9 -91.2 -78.0 152.7 52.1 4.1 5.6 6 6 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.301 117.0 33.7 -51.5 133.0 55.0 6.3 6.6 7 7 A G T 3 S+ 0 0 57 1,-0.5 2,-0.1 369,-0.1 369,-0.1 -0.032 102.0 96.8 104.0 -26.4 54.1 9.9 5.7 8 8 A S < + 0 0 20 -3,-2.6 -1,-0.5 368,-0.1 2,-0.3 -0.399 46.0 167.5 -90.5 167.6 50.4 9.4 6.3 9 9 A S E -A 374 0A 62 365,-1.3 365,-2.8 -2,-0.1 2,-0.3 -0.967 13.0-152.5-165.7 173.0 48.4 10.2 9.5 10 10 A R E -A 373 0A 64 -2,-0.3 2,-0.3 363,-0.2 363,-0.2 -0.977 7.4-145.6-152.7 166.2 44.9 10.6 10.8 11 11 A V E -A 372 0A 81 361,-2.0 361,-2.7 -2,-0.3 2,-1.1 -0.957 32.3-113.1-129.9 153.3 42.5 12.2 13.2 12 12 A E E +A 371 0A 68 -2,-0.3 359,-0.2 359,-0.2 3,-0.2 -0.758 43.3 173.1 -83.2 104.4 39.5 10.9 15.0 13 13 A L E S+ 0 0 11 357,-1.5 2,-0.8 -2,-1.1 -1,-0.2 0.904 70.4 34.2 -85.1 -47.6 36.9 13.1 13.3 14 14 A F E S-A 370 0A 1 356,-2.2 356,-2.1 -3,-0.2 2,-0.6 -0.921 88.6-159.2-108.0 102.5 33.6 11.7 14.5 15 15 A K >> - 0 0 68 -2,-0.8 4,-2.1 -3,-0.2 3,-1.0 -0.755 14.1-123.7 -96.3 117.6 34.6 10.7 18.0 16 16 A R T 34 S+ 0 0 57 -2,-0.6 20,-0.2 1,-0.3 21,-0.2 -0.213 92.4 3.3 -52.5 141.6 32.5 8.1 19.8 17 17 A K T 34 S+ 0 0 130 18,-2.3 -1,-0.3 19,-0.2 19,-0.1 0.856 133.9 55.4 49.6 43.5 31.1 9.3 23.2 18 18 A N T <4 S+ 0 0 103 -3,-1.0 -2,-0.2 17,-0.5 -1,-0.2 0.167 78.5 80.0-163.2 -66.3 32.6 12.7 22.7 19 19 A S < - 0 0 12 -4,-2.1 16,-0.8 16,-0.1 -1,-0.4 -0.360 66.3-150.9 -62.2 128.2 31.7 14.5 19.4 20 20 A T E -F 34 0B 49 14,-0.2 14,-0.2 -2,-0.2 12,-0.1 -0.601 6.3-153.1 -98.8 162.6 28.3 16.1 19.7 21 21 A V E -F 33 0B 2 12,-1.9 12,-2.8 -2,-0.2 2,-1.9 -0.927 31.9-102.3-128.2 155.0 25.7 16.9 17.1 22 22 A P E -F 32 0B 24 0, 0.0 2,-0.3 0, 0.0 63,-0.3 -0.554 42.8-164.4 -80.4 83.0 23.0 19.6 17.0 23 23 A F E -F 31 0B 7 8,-2.0 8,-2.8 -2,-1.9 2,-0.7 -0.504 9.7-141.5 -68.7 127.5 20.0 17.5 17.9 24 24 A E E -F 30 0B 79 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.831 13.7-144.0 -96.1 116.4 16.7 19.3 17.1 25 25 A E > - 0 0 59 4,-3.4 3,-2.3 -2,-0.7 -1,-0.0 -0.274 29.7-103.5 -70.3 162.6 14.0 18.8 19.8 26 26 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.842 124.3 56.0 -56.4 -32.5 10.3 18.5 18.8 27 27 A N T 3 S- 0 0 134 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.450 122.4-107.3 -82.6 2.7 9.8 22.0 20.0 28 28 A G S < S+ 0 0 42 -3,-2.3 -2,-0.1 1,-0.3 2,-0.1 0.303 75.2 135.6 92.7 -9.7 12.6 23.2 17.6 29 29 A T - 0 0 67 -5,-0.1 -4,-3.4 1,-0.1 2,-0.4 -0.455 49.8-131.9 -71.3 145.5 15.2 23.9 20.3 30 30 A I E -F 24 0B 93 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.818 22.8-175.9-100.8 135.9 18.7 22.7 19.5 31 31 A R E -F 23 0B 108 -8,-2.8 -8,-2.0 -2,-0.4 2,-0.7 -0.997 30.7-123.6-132.7 131.8 20.8 20.7 22.0 32 32 A E E -F 22 0B 112 -2,-0.4 2,-0.5 -10,-0.2 -12,-0.0 -0.616 41.7-167.6 -70.0 111.0 24.4 19.5 21.5 33 33 A R E -F 21 0B 31 -12,-2.8 -12,-1.9 -2,-0.7 2,-0.1 -0.894 18.8-124.8-114.1 133.5 23.9 15.8 22.1 34 34 A V E -F 20 0B 78 -2,-0.5 2,-0.4 -14,-0.2 -14,-0.2 -0.426 24.1-144.6 -74.4 149.1 26.5 13.2 22.6 35 35 A V - 0 0 0 -16,-0.8 -18,-2.3 -20,-0.3 -17,-0.5 -0.969 8.9-151.5-123.4 123.3 26.6 10.2 20.2 36 36 A H S S+ 0 0 39 22,-1.5 2,-0.3 -2,-0.4 -19,-0.2 0.955 79.0 2.2 -54.7 -56.7 27.5 6.7 21.2 37 37 A S E -G 57 0C 0 20,-2.1 20,-2.9 23,-0.3 2,-0.5 -0.986 55.3-149.8-139.7 145.6 28.8 5.6 17.8 38 38 A F E +G 56 0C 0 330,-2.5 2,-0.3 -2,-0.3 18,-0.2 -0.974 33.7 163.8-114.7 125.4 29.3 7.1 14.4 39 39 A R E +G 55 0C 16 16,-1.9 16,-3.3 -2,-0.5 331,-0.1 -0.823 38.3 43.3-133.6 172.0 29.0 4.6 11.5 40 40 A I E S- 0 0 3 -2,-0.3 61,-0.2 14,-0.2 -1,-0.2 0.949 71.5-158.2 59.9 62.7 28.5 4.2 7.8 41 41 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.415 20.8 173.7 -74.7 144.4 31.0 6.9 6.5 42 42 A T E -G 53 0C 0 11,-1.9 11,-3.4 -2,-0.1 2,-0.4 -0.966 7.1-171.0-143.4 134.9 31.0 8.7 3.2 43 43 A I E +G 52 0C 3 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 16.0 162.8-126.9 125.5 33.3 11.6 2.2 44 44 A V E -G 51 0C 12 7,-2.4 7,-2.9 -2,-0.4 2,-0.5 -0.887 35.5-116.8-133.5 169.1 32.9 13.5 -1.0 45 45 A N E -G 50 0C 52 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.950 23.4-175.4-109.4 124.9 33.9 16.8 -2.6 46 46 A V E > S-G 49 0C 0 3,-3.0 3,-2.4 -2,-0.5 62,-0.1 -0.939 74.5 -38.7-122.6 105.0 31.2 19.3 -3.4 47 47 A D T 3 S- 0 0 94 -2,-0.6 3,-0.1 60,-0.3 -1,-0.1 0.853 125.3 -40.3 49.0 42.7 32.6 22.3 -5.3 48 48 A G T 3 S+ 0 0 25 1,-0.2 2,-0.6 96,-0.0 29,-0.3 0.378 117.1 113.2 91.4 -6.7 35.8 22.4 -3.2 49 49 A V E < -G 46 0C 0 -3,-2.4 -3,-3.0 27,-0.1 2,-0.4 -0.895 62.6-138.4-103.2 119.6 34.0 21.6 0.1 50 50 A M E -GH 45 74C 0 24,-2.1 24,-2.4 -2,-0.6 2,-0.5 -0.659 21.2-167.8 -70.3 132.1 34.7 18.3 1.8 51 51 A V E -GH 44 73C 0 -7,-2.9 -7,-2.4 -2,-0.4 2,-0.5 -0.989 4.3-164.9-125.7 122.1 31.4 16.8 3.1 52 52 A A E -GH 43 72C 0 20,-3.4 20,-2.3 -2,-0.5 2,-0.4 -0.929 7.2-165.5-108.5 128.9 31.6 13.9 5.5 53 53 A I E +GH 42 71C 0 -11,-3.4 -11,-1.9 -2,-0.5 2,-0.3 -0.901 15.0 160.2-119.1 141.2 28.3 11.9 6.0 54 54 A A E - H 0 70C 0 16,-2.2 16,-2.9 -2,-0.4 2,-0.5 -0.994 43.8-105.2-155.1 154.1 27.6 9.4 8.8 55 55 A D E -GH 39 69C 0 -16,-3.3 -16,-1.9 -2,-0.3 2,-0.9 -0.724 30.9-149.5 -74.4 129.8 25.0 7.6 10.8 56 56 A A E -GH 38 68C 0 12,-3.3 12,-1.7 -2,-0.5 2,-1.2 -0.877 10.7-166.1 -99.6 104.2 24.9 9.2 14.3 57 57 A R E -GH 37 67C 1 -20,-2.9 -20,-2.1 -2,-0.9 -21,-0.4 -0.764 6.7-170.9 -96.9 95.5 23.8 6.3 16.4 58 58 A Y S S+ 0 0 5 8,-1.3 -22,-1.5 -2,-1.2 -1,-0.2 0.809 70.7 16.8 -61.5 -39.5 22.9 8.2 19.5 59 59 A E S S- 0 0 115 7,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.738 127.7 -3.2-111.2 -29.5 22.4 5.5 22.1 60 60 A T - 0 0 51 6,-0.2 -1,-0.3 2,-0.2 -23,-0.3 -0.954 62.2-115.5-157.0 165.4 23.9 2.2 20.9 61 61 A S S S+ 0 0 16 305,-0.3 4,-0.1 -2,-0.3 306,-0.1 0.473 74.3 121.9 -89.5 0.9 25.7 1.0 17.9 62 62 A F - 0 0 100 1,-0.1 3,-0.3 2,-0.1 -2,-0.2 -0.268 69.2-127.1 -63.2 144.6 22.9 -1.5 17.1 63 63 A D S S+ 0 0 61 1,-0.2 2,-1.4 58,-0.1 -1,-0.1 0.891 103.8 57.7 -60.6 -39.6 21.3 -1.1 13.7 64 64 A N S S+ 0 0 12 57,-0.2 2,-0.2 2,-0.1 -1,-0.2 -0.543 90.9 93.7 -99.5 72.1 17.8 -1.0 15.1 65 65 A S S S- 0 0 5 -2,-1.4 2,-0.6 -3,-0.3 30,-0.2 -0.817 89.0 -57.2-145.8-179.3 18.3 2.0 17.4 66 66 A F + 0 0 23 28,-0.4 -8,-1.3 -2,-0.2 -7,-0.6 -0.585 67.0 163.1 -76.7 111.0 17.8 5.8 17.4 67 67 A I E -Hi 57 97C 0 29,-1.3 31,-1.4 -2,-0.6 2,-0.3 -0.978 20.0-178.3-135.3 140.9 19.8 7.2 14.5 68 68 A E E -H 56 0C 0 -12,-1.7 -12,-3.3 -2,-0.3 2,-0.7 -0.910 37.6-101.6-129.9 164.6 20.0 10.4 12.5 69 69 A T E -HJ 55 87C 0 18,-2.1 17,-1.5 -2,-0.3 18,-1.5 -0.783 40.3-164.7 -90.9 114.6 22.2 11.4 9.5 70 70 A A E -HJ 54 85C 0 -16,-2.9 -16,-2.2 -2,-0.7 2,-0.4 -0.654 3.6-163.2 -95.2 154.2 25.1 13.6 10.6 71 71 A V E -HJ 53 84C 0 13,-2.7 13,-2.8 -2,-0.2 2,-0.4 -0.995 10.3-172.5-136.3 138.2 27.3 15.8 8.4 72 72 A K E -HJ 52 83C 24 -20,-2.3 -20,-3.4 -2,-0.4 2,-0.4 -0.998 16.2-172.8-121.6 137.8 30.6 17.5 8.9 73 73 A Y E -HJ 51 82C 19 9,-2.6 9,-2.4 -2,-0.4 2,-0.4 -0.979 6.8-167.9-137.1 149.4 31.9 19.8 6.3 74 74 A S E -H 50 0C 2 -24,-2.4 -24,-2.1 -2,-0.4 3,-0.3 -0.995 21.2-171.1-138.4 137.3 35.2 21.7 5.6 75 75 A V S S+ 0 0 51 -2,-0.4 6,-0.1 -26,-0.2 -1,-0.1 0.395 89.7 56.7-101.8 0.0 36.4 24.4 3.3 76 76 A D S > S- 0 0 60 4,-0.5 3,-1.3 -26,-0.1 -1,-0.2 -0.127 119.2 -94.8-124.7 38.6 40.0 24.0 4.3 77 77 A D T 3 S- 0 0 37 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.809 91.1 -42.3 52.6 36.2 40.7 20.4 3.5 78 78 A G T 3 S+ 0 0 10 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.435 105.0 117.6 98.7 0.3 40.0 19.3 7.0 79 79 A A S < S+ 0 0 74 -3,-1.3 2,-0.3 1,-0.2 -2,-0.1 0.952 92.1 6.4 -61.4 -45.5 41.8 21.9 9.0 80 80 A T S S- 0 0 84 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.943 71.7-159.8-136.3 155.8 38.4 22.8 10.5 81 81 A W - 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