==== 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 1N1S . 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) . 24226.0 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 . 241 38.4 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 . 57 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 5.3 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 1 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 8 3 3 8 4 5 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 69 0, 0.0 335,-2.7 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 153.4 52.7 -1.1 4.9 2 2 A A + 0 0 85 333,-0.2 2,-0.3 2,-0.1 335,-0.1 0.353 360.0 15.9 -82.4 5.1 51.2 -3.4 7.5 3 3 A S S S- 0 0 38 333,-0.2 336,-0.2 336,-0.1 333,-0.1 -0.953 117.6 -39.7-164.5 165.2 49.6 -0.5 9.4 4 4 A L S S- 0 0 27 334,-1.5 333,-0.2 -2,-0.3 3,-0.1 -0.053 82.8-103.9 -35.8 123.7 48.8 3.2 8.9 5 5 A A > - 0 0 12 331,-0.1 3,-2.0 1,-0.1 372,-0.2 -0.029 32.5 -89.8 -62.2 154.7 51.9 4.4 7.1 6 6 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.401 117.5 26.8 -57.8 135.8 54.8 6.4 8.4 7 7 A G T 3 S+ 0 0 65 1,-0.4 2,-0.1 369,-0.1 369,-0.1 0.077 101.1 107.4 94.5 -23.2 54.0 10.1 8.0 8 8 A S < + 0 0 18 -3,-2.0 -1,-0.4 368,-0.1 2,-0.3 -0.457 44.2 173.4 -85.9 162.9 50.3 9.5 8.1 9 9 A S E -A 374 0A 59 365,-1.3 365,-3.2 -2,-0.1 2,-0.3 -0.966 12.3-157.7-159.6 169.7 48.1 10.4 11.1 10 10 A R E -A 373 0A 64 -2,-0.3 2,-0.3 363,-0.2 363,-0.2 -0.981 7.1-148.7-153.2 161.5 44.5 10.6 12.3 11 11 A V E -A 372 0A 82 361,-1.9 361,-2.6 -2,-0.3 2,-1.6 -0.939 33.3-112.6-128.0 155.4 42.1 12.2 14.7 12 12 A E E +A 371 0A 69 -2,-0.3 3,-0.3 359,-0.2 359,-0.2 -0.682 44.0 173.4 -84.9 85.4 39.0 10.8 16.4 13 13 A L E S+ 0 0 19 -2,-1.6 2,-0.8 357,-0.6 -1,-0.2 0.924 72.8 33.3 -65.6 -49.5 36.7 13.2 14.5 14 14 A F E S-A 370 0A 0 356,-2.0 356,-2.3 -3,-0.2 2,-0.6 -0.898 89.0-159.8-107.5 99.8 33.4 11.7 15.7 15 15 A K >> - 0 0 87 -2,-0.8 4,-2.6 -3,-0.3 3,-1.2 -0.737 15.1-122.2 -93.7 118.9 34.2 10.6 19.2 16 16 A R T 34 S+ 0 0 59 -2,-0.6 20,-0.2 1,-0.3 21,-0.2 -0.187 92.0 2.3 -54.0 141.8 32.0 7.9 20.8 17 17 A K T 34 S+ 0 0 130 18,-2.2 -1,-0.3 19,-0.3 19,-0.2 0.804 133.9 56.1 48.1 38.7 30.4 8.9 24.2 18 18 A N T <4 S+ 0 0 106 -3,-1.2 -2,-0.2 17,-0.6 -1,-0.2 0.311 77.1 81.9-156.5 -60.8 32.0 12.4 23.9 19 19 A S < - 0 0 14 -4,-2.6 16,-1.5 16,-0.2 -1,-0.4 -0.376 65.5-149.1 -61.8 136.3 31.2 14.3 20.7 20 20 A T E -F 34 0B 48 14,-0.2 14,-0.2 -3,-0.1 12,-0.1 -0.716 7.8-156.2-106.3 159.1 27.8 16.1 20.9 21 21 A V E -F 33 0B 2 12,-1.8 12,-2.7 -2,-0.3 2,-1.7 -0.946 34.1-102.0-128.1 151.5 25.3 17.0 18.2 22 22 A P E -F 32 0B 28 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.576 44.5-165.1 -75.4 86.4 22.7 19.7 18.2 23 23 A F E -F 31 0B 8 8,-2.2 8,-2.6 -2,-1.7 2,-0.6 -0.578 9.5-142.5 -76.4 129.7 19.6 17.6 19.0 24 24 A E E -F 30 0B 71 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.839 12.9-142.6 -98.0 118.3 16.3 19.4 18.3 25 25 A E > - 0 0 60 4,-3.5 3,-1.9 -2,-0.6 -1,-0.0 -0.268 30.8-102.3 -70.8 164.1 13.6 18.6 20.8 26 26 A S T 3 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.821 123.1 58.1 -55.9 -31.4 10.0 18.3 19.7 27 27 A N T 3 S- 0 0 124 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.093 122.2-104.0 -90.1 21.8 9.4 21.8 21.0 28 28 A G S < S+ 0 0 39 -3,-1.9 -2,-0.1 1,-0.2 2,-0.1 0.255 78.1 133.0 80.4 -13.9 12.0 23.3 18.8 29 29 A T - 0 0 70 -5,-0.1 -4,-3.5 1,-0.0 2,-0.5 -0.413 47.7-139.1 -72.5 148.0 14.6 23.8 21.5 30 30 A I E +F 24 0B 105 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.924 21.2 178.8-113.5 130.5 18.2 22.6 20.7 31 31 A R E -F 23 0B 109 -8,-2.6 -8,-2.2 -2,-0.5 2,-0.8 -0.980 34.8-116.2-130.1 142.3 20.5 20.8 23.2 32 32 A E E -F 22 0B 115 -2,-0.4 2,-0.4 -10,-0.2 -12,-0.0 -0.694 41.6-167.0 -76.8 113.1 24.0 19.5 22.7 33 33 A R E -F 21 0B 32 -12,-2.7 -12,-1.8 -2,-0.8 2,-0.1 -0.892 18.3-126.7-112.7 130.1 23.5 15.7 23.1 34 34 A V E -F 20 0B 76 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.462 25.4-142.1 -71.4 144.8 26.3 13.2 23.6 35 35 A V - 0 0 0 -16,-1.5 -18,-2.2 -20,-0.3 -17,-0.6 -0.938 8.8-151.0-117.0 131.5 26.2 10.3 21.2 36 36 A H S S+ 0 0 36 22,-1.5 2,-0.3 -2,-0.4 -19,-0.3 0.968 78.9 3.0 -61.0 -57.3 27.0 6.7 22.0 37 37 A S E -G 57 0C 0 20,-2.3 20,-2.8 23,-0.3 2,-0.5 -0.982 54.7-152.3-137.9 145.1 28.3 5.6 18.6 38 38 A F E +G 56 0C 0 330,-2.4 2,-0.3 -2,-0.3 18,-0.2 -0.980 33.0 164.2-114.2 124.5 29.0 7.2 15.2 39 39 A R E +G 55 0C 17 16,-1.7 16,-3.3 -2,-0.5 331,-0.1 -0.834 38.3 40.8-133.8 171.2 28.7 4.7 12.3 40 40 A I E S- 0 0 1 -2,-0.3 61,-0.2 14,-0.2 -1,-0.2 0.945 72.0-159.7 57.9 63.9 28.4 4.5 8.5 41 41 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.401 21.6 174.7 -81.0 144.2 30.8 7.3 7.4 42 42 A T E -G 53 0C 0 11,-2.0 11,-3.2 -2,-0.1 2,-0.5 -0.969 7.4-169.7-139.9 132.3 31.0 9.2 4.1 43 43 A I E +G 52 0C 3 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.986 15.5 167.2-123.7 126.3 33.4 12.1 3.5 44 44 A V E -G 51 0C 15 7,-2.6 7,-2.9 -2,-0.5 2,-0.5 -0.819 33.8-119.4-129.9 172.8 33.0 14.2 0.3 45 45 A N E -G 50 0C 54 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.964 23.8-176.5-116.7 117.1 34.2 17.5 -1.2 46 46 A V E > S-G 49 0C 0 3,-3.0 3,-2.2 -2,-0.5 62,-0.1 -0.931 74.9 -37.1-116.2 104.2 31.6 20.0 -2.0 47 47 A D T 3 S- 0 0 82 -2,-0.6 -1,-0.1 60,-0.3 3,-0.1 0.821 125.0 -42.5 54.7 36.2 33.1 23.1 -3.7 48 48 A G T 3 S+ 0 0 24 1,-0.3 2,-0.5 28,-0.0 29,-0.3 0.389 116.5 114.4 91.4 -4.1 36.2 22.9 -1.5 49 49 A V E < -G 46 0C 0 -3,-2.2 -3,-3.0 27,-0.1 2,-0.4 -0.889 63.2-135.9-102.4 125.1 34.3 22.2 1.7 50 50 A M E -GH 45 74C 0 24,-2.5 24,-2.3 -2,-0.5 2,-0.5 -0.645 21.9-167.5 -75.8 132.3 34.8 18.8 3.3 51 51 A V E -GH 44 73C 0 -7,-2.9 -7,-2.6 -2,-0.4 2,-0.5 -0.976 4.8-166.5-127.0 118.2 31.5 17.3 4.4 52 52 A A E -GH 43 72C 0 20,-3.3 20,-2.3 -2,-0.5 2,-0.4 -0.917 6.9-168.3-107.1 125.8 31.5 14.2 6.7 53 53 A I E +GH 42 71C 0 -11,-3.2 -11,-2.0 -2,-0.5 2,-0.3 -0.903 16.1 152.6-116.2 139.7 28.2 12.4 7.0 54 54 A A E - H 0 70C 0 16,-2.2 16,-2.6 -2,-0.4 2,-0.5 -0.992 46.9 -95.5-159.5 162.0 27.4 9.7 9.6 55 55 A D E -GH 39 69C 0 -16,-3.3 -16,-1.7 -2,-0.3 2,-0.9 -0.729 29.9-151.0 -77.2 126.9 24.8 7.9 11.7 56 56 A A E -GH 38 68C 0 12,-3.2 12,-1.7 -2,-0.5 2,-1.2 -0.895 11.7-167.3 -97.6 102.4 24.6 9.5 15.1 57 57 A R E -GH 37 67C 1 -20,-2.8 -20,-2.3 -2,-0.9 -21,-0.4 -0.785 5.7-169.4 -93.7 92.8 23.5 6.4 17.1 58 58 A Y S S+ 0 0 5 8,-1.2 -22,-1.5 -2,-1.2 -1,-0.2 0.806 71.5 17.7 -55.8 -43.0 22.5 8.2 20.2 59 59 A E S S- 0 0 114 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.675 127.1 -6.4-110.7 -25.4 22.0 5.4 22.7 60 60 A T - 0 0 35 6,-0.2 -1,-0.3 2,-0.2 -23,-0.3 -0.963 61.9-111.4-164.2 166.5 23.6 2.3 21.4 61 61 A S S S+ 0 0 12 305,-0.3 4,-0.1 -2,-0.3 306,-0.1 0.603 77.6 114.6 -85.2 -11.1 25.4 0.9 18.3 62 62 A F S S- 0 0 146 1,-0.1 3,-0.2 2,-0.1 -2,-0.2 -0.237 72.1-126.6 -60.6 148.2 22.6 -1.5 17.4 63 63 A D S S+ 0 0 75 1,-0.2 2,-1.8 58,-0.0 -1,-0.1 0.880 101.6 65.2 -60.4 -42.6 20.6 -0.8 14.2 64 64 A N S S+ 0 0 39 57,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.502 89.3 88.7 -86.8 71.3 17.2 -0.9 15.9 65 65 A S S S- 0 0 7 -2,-1.8 2,-0.6 30,-0.3 30,-0.2 -0.891 90.3 -58.9-152.9 178.0 17.7 2.2 18.0 66 66 A F + 0 0 21 28,-0.5 -8,-1.2 -2,-0.3 -7,-0.5 -0.546 65.0 164.5 -72.3 110.8 17.3 6.0 18.0 67 67 A I E +Hi 57 97C 0 29,-1.4 31,-1.6 -2,-0.6 2,-0.3 -0.982 18.2 177.8-135.9 141.0 19.4 7.4 15.1 68 68 A E E -H 56 0C 0 -12,-1.7 -12,-3.2 -2,-0.4 2,-0.7 -0.916 38.4 -99.8-132.8 162.1 19.7 10.6 13.2 69 69 A T E -HJ 55 87C 0 18,-2.2 17,-2.0 -2,-0.3 18,-1.5 -0.762 40.3-165.5 -89.7 115.0 22.0 11.8 10.4 70 70 A A E -HJ 54 85C 0 -16,-2.6 -16,-2.2 -2,-0.7 2,-0.4 -0.602 3.9-164.1 -96.1 155.5 24.9 13.9 11.6 71 71 A V E -HJ 53 84C 0 13,-2.4 13,-2.9 -2,-0.2 2,-0.4 -0.998 10.6-172.9-138.8 139.4 27.2 16.1 9.6 72 72 A K E -HJ 52 83C 23 -20,-2.3 -20,-3.3 -2,-0.4 2,-0.3 -0.998 17.1-174.3-125.0 133.2 30.5 17.8 10.3 73 73 A Y E -HJ 51 82C 16 9,-2.3 9,-2.5 -2,-0.4 2,-0.4 -0.951 7.8-166.7-131.4 153.2 31.9 20.1 7.7 74 74 A S E -H 50 0C 1 -24,-2.3 -24,-2.5 -2,-0.3 3,-0.4 -0.997 20.5-168.8-142.1 135.1 35.2 22.1 7.2 75 75 A V S S+ 0 0 44 -2,-0.4 76,-0.1 -26,-0.2 6,-0.1 0.442 91.4 54.5 -95.7 -3.1 36.4 24.9 5.0 76 76 A D S > S- 0 0 57 4,-0.5 3,-1.3 -26,-0.1 -1,-0.2 -0.200 118.1 -95.5-127.7 42.3 40.0 24.4 6.0 77 77 A D T 3 S- 0 0 49 -3,-0.4 -2,-0.1 -29,-0.3 -28,-0.1 0.777 93.0 -38.6 51.2 35.9 40.7 20.7 5.3 78 78 A G T 3 S+ 0 0 13 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.467 106.2 114.1 100.4 1.3 40.1 19.6 8.8 79 79 A A S < S+ 0 0 76 -3,-1.3 2,-0.3 1,-0.2 -2,-0.1 0.966 92.0 8.5 -65.0 -50.0 41.5 22.4 10.9 80 80 A T S S- 0 0 80 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.945 70.8-162.5-131.3 151.5 38.0 23.3 12.2 81 81 A W - 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