==== 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 1N1V . 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) . 24302.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 410 65.3 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 . 240 38.2 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 . 5 0.8 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 . 62 9.9 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 0 1 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 5 4 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 77 0, 0.0 335,-2.7 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 122.2 53.0 -0.9 4.9 2 2 A A + 0 0 81 333,-0.2 2,-0.3 2,-0.1 338,-0.1 0.168 360.0 30.7 -88.7 15.7 51.2 -3.2 7.5 3 3 A S S S- 0 0 42 333,-0.2 336,-0.2 336,-0.1 333,-0.1 -0.970 115.4 -53.1-163.1 159.2 49.9 -0.1 9.4 4 4 A L S S- 0 0 24 334,-1.7 333,-0.2 -2,-0.3 3,-0.1 -0.123 83.1 -98.3 -39.0 122.5 48.8 3.5 8.8 5 5 A A > - 0 0 11 331,-0.2 3,-1.9 1,-0.1 372,-0.2 0.072 32.2 -93.1 -57.8 152.5 51.9 4.7 6.9 6 6 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.464 117.5 28.4 -57.3 131.4 54.9 6.7 8.3 7 7 A G T 3 S+ 0 0 64 1,-0.4 2,-0.1 -3,-0.1 -2,-0.1 -0.049 101.8 104.8 101.6 -27.7 54.1 10.3 7.6 8 8 A S < + 0 0 19 -3,-1.9 -1,-0.4 368,-0.1 2,-0.3 -0.429 45.5 176.0 -85.4 161.2 50.4 9.8 7.8 9 9 A S E -A 374 0A 64 365,-1.2 365,-3.4 -2,-0.1 2,-0.3 -0.971 11.3-160.7-157.0 166.1 48.2 10.7 10.8 10 10 A R E -A 373 0A 67 -2,-0.3 2,-0.3 363,-0.2 363,-0.2 -0.964 7.4-149.8-147.8 161.9 44.6 10.8 12.0 11 11 A V E -A 372 0A 81 361,-1.8 361,-2.6 -2,-0.3 2,-1.4 -0.949 34.4-110.4-128.6 152.6 42.3 12.5 14.6 12 12 A E E +A 371 0A 72 -2,-0.3 359,-0.2 359,-0.2 3,-0.2 -0.708 44.1 174.3 -82.3 92.9 39.2 11.0 16.2 13 13 A L E S+ 0 0 15 -2,-1.4 2,-0.7 357,-0.8 -1,-0.2 0.898 71.9 35.9 -72.7 -46.9 36.8 13.3 14.4 14 14 A F E S-A 370 0A 0 356,-2.1 356,-2.2 -3,-0.2 2,-0.7 -0.932 87.7-159.8-107.6 104.2 33.5 11.8 15.6 15 15 A K >> - 0 0 90 -2,-0.7 4,-2.3 354,-0.2 3,-1.4 -0.794 16.6-119.7 -96.9 112.7 34.3 10.8 19.1 16 16 A R T 34 S- 0 0 52 -2,-0.7 20,-0.2 1,-0.3 21,-0.2 -0.047 91.7 -4.0 -45.9 144.0 32.1 8.1 20.8 17 17 A K T 34 S+ 0 0 118 18,-2.2 -1,-0.3 19,-0.4 19,-0.2 0.753 133.8 62.7 31.4 42.7 30.3 9.2 24.0 18 18 A N T <4 S+ 0 0 108 -3,-1.4 -2,-0.2 17,-0.5 -1,-0.2 0.264 77.4 75.7-146.1 -69.1 32.2 12.5 23.7 19 19 A S < - 0 0 14 -4,-2.3 16,-1.0 16,-0.1 -1,-0.4 -0.305 68.3-150.2 -59.2 133.7 31.3 14.5 20.6 20 20 A T E -F 34 0B 49 14,-0.2 14,-0.2 -3,-0.1 12,-0.1 -0.658 6.9-155.9-103.5 162.8 27.9 16.2 20.8 21 21 A V E -F 33 0B 0 12,-1.6 12,-2.4 -2,-0.2 2,-1.8 -0.958 34.7 -99.8-134.9 147.2 25.4 17.0 18.1 22 22 A P E -F 32 0B 27 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.537 44.3-163.9 -71.6 85.0 22.7 19.7 18.1 23 23 A F E -F 31 0B 8 8,-1.9 8,-2.6 -2,-1.8 2,-0.7 -0.568 9.4-141.2 -72.5 131.1 19.7 17.5 18.9 24 24 A E E -F 30 0B 74 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.844 11.2-144.7-101.0 111.7 16.4 19.2 18.2 25 25 A E > - 0 0 63 4,-2.4 3,-1.8 -2,-0.7 -1,-0.0 -0.223 35.2 -97.3 -64.7 162.2 13.6 18.6 20.7 26 26 A S T 3 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.711 123.1 59.4 -56.6 -20.1 10.0 18.3 19.5 27 27 A N T 3 S- 0 0 118 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.075 121.7-101.9 -99.8 25.2 9.5 22.0 20.4 28 28 A G S < S+ 0 0 42 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.0 0.253 79.6 139.3 77.5 -16.5 12.2 23.3 18.2 29 29 A T - 0 0 75 -5,-0.1 -4,-2.4 1,-0.1 2,-0.5 -0.228 43.7-141.2 -58.9 150.4 14.5 23.7 21.2 30 30 A I E +F 24 0B 112 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.964 22.6 172.6-125.3 130.1 18.1 22.7 20.7 31 31 A R E -F 23 0B 111 -8,-2.6 -8,-1.9 -2,-0.5 2,-0.6 -0.993 36.0-117.1-137.4 140.6 20.4 20.9 23.0 32 32 A E E -F 22 0B 113 -2,-0.4 2,-0.4 -10,-0.2 -12,-0.0 -0.684 40.5-169.3 -77.2 116.9 23.9 19.5 22.6 33 33 A R E -F 21 0B 33 -12,-2.4 -12,-1.6 -2,-0.6 2,-0.1 -0.929 20.2-123.7-118.9 132.5 23.5 15.7 23.1 34 34 A V E -F 20 0B 73 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.368 24.9-143.5 -68.8 149.5 26.3 13.1 23.6 35 35 A V - 0 0 0 -16,-1.0 -18,-2.2 -20,-0.3 -17,-0.5 -0.977 7.6-150.4-124.5 127.0 26.2 10.2 21.1 36 36 A H S S+ 0 0 39 22,-1.8 -19,-0.4 -2,-0.4 2,-0.3 0.961 79.5 5.9 -58.7 -55.3 27.1 6.6 22.0 37 37 A S E -G 57 0C 0 20,-2.2 20,-3.0 23,-0.3 2,-0.5 -0.983 54.6-152.9-138.6 143.4 28.4 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 -0.972 34.8 160.9-113.1 121.3 29.2 7.2 15.2 39 39 A R E +G 55 0C 13 16,-1.5 16,-3.0 -2,-0.5 61,-0.1 -0.832 37.7 44.0-133.4 172.4 28.9 4.7 12.3 40 40 A I E S- 0 0 2 -2,-0.3 61,-0.3 14,-0.2 -1,-0.2 0.955 72.4-159.6 57.8 59.5 28.5 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 20.3 174.4 -73.9 141.7 31.0 7.2 7.4 42 42 A T E -G 53 0C 0 11,-2.0 11,-3.4 -2,-0.1 2,-0.4 -0.959 6.6-171.4-140.2 133.2 31.1 9.0 4.1 43 43 A I E +G 52 0C 2 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.986 14.8 162.9-126.3 127.6 33.3 12.0 3.3 44 44 A V E -G 51 0C 13 7,-2.3 7,-2.6 -2,-0.4 2,-0.5 -0.840 35.4-114.9-134.6 170.9 33.0 14.0 0.1 45 45 A N E -G 50 0C 53 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.958 24.0-174.6-114.0 118.7 34.1 17.3 -1.4 46 46 A V E > S-G 49 0C 0 3,-3.4 3,-2.4 -2,-0.5 62,-0.1 -0.926 74.4 -37.9-114.6 106.3 31.4 19.9 -2.2 47 47 A D T 3 S- 0 0 93 -2,-0.6 -1,-0.1 60,-0.4 3,-0.1 0.885 125.8 -41.8 50.1 42.9 32.8 23.0 -4.0 48 48 A G T 3 S+ 0 0 28 1,-0.2 2,-0.6 28,-0.0 -1,-0.3 0.482 117.1 116.8 84.6 1.7 36.0 22.9 -1.9 49 49 A V E < -G 46 0C 0 -3,-2.4 -3,-3.4 27,-0.1 2,-0.4 -0.918 61.8-136.4-106.9 123.9 34.0 22.1 1.3 50 50 A M E -GH 45 74C 0 24,-2.1 24,-2.4 -2,-0.6 2,-0.5 -0.633 20.9-167.7 -74.2 128.3 34.7 18.8 3.1 51 51 A V E -GH 44 73C 0 -7,-2.6 -7,-2.3 -2,-0.4 2,-0.6 -0.982 4.6-166.7-122.8 117.1 31.4 17.2 4.2 52 52 A A E -GH 43 72C 0 20,-3.2 20,-2.3 -2,-0.5 2,-0.3 -0.926 9.6-168.0-105.1 119.0 31.6 14.2 6.6 53 53 A I E +GH 42 71C 0 -11,-3.4 -11,-2.0 -2,-0.6 2,-0.3 -0.850 15.5 153.4-112.9 143.6 28.2 12.3 6.9 54 54 A A E - H 0 70C 0 16,-2.3 16,-3.0 -2,-0.3 2,-0.4 -0.996 46.7 -95.3-165.6 155.5 27.4 9.7 9.5 55 55 A D E -GH 39 69C 0 -16,-3.0 -16,-1.5 -2,-0.3 2,-0.8 -0.646 30.0-153.5 -70.3 126.6 24.9 7.8 11.7 56 56 A A E -GH 38 68C 0 12,-3.2 12,-1.8 -2,-0.4 2,-1.2 -0.916 11.0-168.2 -99.4 97.9 24.7 9.4 15.1 57 57 A R E -GH 37 67C 0 -20,-3.0 -20,-2.2 -2,-0.8 -21,-0.4 -0.760 6.1-171.0 -91.8 94.5 23.6 6.3 17.1 58 58 A Y S S+ 0 0 4 8,-1.2 -22,-1.8 -2,-1.2 -1,-0.2 0.832 71.2 16.6 -58.9 -45.8 22.6 8.2 20.2 59 59 A E S S+ 0 0 117 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.694 127.9 0.8-106.8 -30.7 22.0 5.5 22.8 60 60 A T - 0 0 35 6,-0.3 -23,-0.3 2,-0.2 -1,-0.3 -0.966 60.1-117.5-153.2 168.7 23.6 2.3 21.4 61 61 A S S S+ 0 0 10 305,-0.3 4,-0.1 -2,-0.3 306,-0.1 0.564 74.8 120.0 -87.3 -7.3 25.6 1.0 18.4 62 62 A F S S- 0 0 142 1,-0.1 3,-0.3 2,-0.1 -2,-0.2 -0.198 70.3-127.9 -60.2 145.6 22.8 -1.4 17.5 63 63 A D S S+ 0 0 75 1,-0.2 2,-1.4 58,-0.1 -1,-0.1 0.884 104.0 57.2 -59.6 -41.4 21.2 -1.2 14.1 64 64 A N S S+ 0 0 38 57,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.591 91.6 94.4 -94.6 73.8 17.7 -1.0 15.6 65 65 A S S S- 0 0 6 -2,-1.4 2,-0.8 -3,-0.3 30,-0.2 -0.853 87.7 -58.2-148.5-177.1 18.1 2.0 17.9 66 66 A F + 0 0 20 28,-0.4 -8,-1.2 -2,-0.3 -7,-0.5 -0.592 67.4 165.0 -74.5 109.0 17.5 5.7 18.0 67 67 A I E +Hi 57 97C 0 29,-1.3 31,-1.5 -2,-0.8 2,-0.3 -0.969 20.2 178.9-132.1 143.9 19.6 7.2 15.1 68 68 A E E -H 56 0C 0 -12,-1.8 -12,-3.2 -2,-0.3 2,-0.7 -0.934 37.4-101.7-132.8 160.5 19.9 10.5 13.2 69 69 A T E -HJ 55 87C 0 18,-1.9 17,-1.7 -2,-0.3 18,-1.5 -0.736 39.5-166.4 -85.6 114.2 22.1 11.6 10.3 70 70 A A E -HJ 54 85C 0 -16,-3.0 -16,-2.3 -2,-0.7 2,-0.4 -0.694 3.0-163.9 -97.4 151.2 24.9 13.8 11.6 71 71 A V E -HJ 53 84C 0 13,-2.6 13,-2.5 -2,-0.3 2,-0.4 -0.983 10.7-171.5-132.4 143.0 27.1 16.0 9.5 72 72 A K E -HJ 52 83C 21 -20,-2.3 -20,-3.2 -2,-0.4 2,-0.4 -0.996 16.5-172.2-126.3 128.4 30.4 17.7 10.1 73 73 A Y E -HJ 51 82C 18 9,-2.3 9,-2.5 -2,-0.4 2,-0.4 -0.950 5.5-167.3-124.4 150.5 31.7 20.2 7.4 74 74 A S E -H 50 0C 2 -24,-2.4 -24,-2.1 -2,-0.4 3,-0.3 -0.993 21.5-171.0-136.3 140.1 35.0 22.0 7.0 75 75 A V S S+ 0 0 45 -2,-0.4 76,-0.1 5,-0.2 6,-0.1 0.413 89.5 56.1-102.7 -1.2 36.2 24.9 4.8 76 76 A D S > S- 0 0 58 4,-0.5 3,-1.3 -26,-0.1 -1,-0.2 -0.145 116.3 -97.2-127.0 41.0 39.8 24.4 5.8 77 77 A D T 3 S- 0 0 52 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.772 93.2 -39.8 51.4 32.0 40.7 20.8 5.0 78 78 A G T 3 S+ 0 0 12 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.517 105.8 116.5 101.0 4.9 40.0 19.7 8.6 79 79 A A S < S+ 0 0 74 -3,-1.3 2,-0.3 1,-0.3 -2,-0.1 0.947 92.3 1.1 -66.5 -44.9 41.5 22.5 10.6 80 80 A T - 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