==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-JUL-05 2AGS . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA RANGELI; . AUTHOR M.F.AMAYA,P.M.ALZARI,A.BUSCHIAZZO . 634 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24282.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 410 64.7 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 . 242 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 . 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 . 60 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 4.9 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 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 9 2 3 8 4 3 7 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 -2 A M 0 0 73 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 146.8 51.9 -4.5 10.2 2 -1 A A + 0 0 60 1,-0.1 2,-0.3 334,-0.1 335,-0.1 0.763 360.0 143.8 47.7 115.2 51.3 -3.9 6.5 3 0 A S - 0 0 42 333,-0.2 336,-0.2 336,-0.1 333,-0.1 -0.967 51.3 -30.5-172.1 168.8 49.6 -0.7 7.9 4 1 A L S S- 0 0 27 334,-1.5 333,-0.1 -2,-0.3 3,-0.1 -0.093 81.1-109.7 -41.5 126.2 48.9 3.0 7.4 5 2 A A > - 0 0 24 1,-0.1 3,-2.7 331,-0.1 372,-0.4 -0.253 25.8 -93.5 -75.0 149.0 51.9 4.1 5.5 6 3 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.337 117.5 35.3 -50.2 132.6 54.8 6.3 6.6 7 4 A G T 3 S+ 0 0 54 1,-0.5 2,-0.1 -3,-0.1 369,-0.1 -0.031 102.1 95.3 106.8 -31.9 53.8 9.8 5.5 8 5 A S < + 0 0 19 -3,-2.7 -1,-0.5 368,-0.1 2,-0.3 -0.439 47.0 169.1 -91.7 167.0 50.2 9.3 6.2 9 6 A S E -A 374 0A 59 365,-1.2 365,-2.9 -2,-0.1 2,-0.3 -0.960 12.0-154.1-166.0 168.4 48.3 10.2 9.3 10 7 A R E -A 373 0A 63 -2,-0.3 2,-0.3 363,-0.2 363,-0.2 -0.982 7.1-146.9-149.4 166.8 44.8 10.4 10.6 11 8 A V E -A 372 0A 79 361,-2.2 361,-2.8 -2,-0.3 2,-1.2 -0.964 31.5-113.8-130.4 156.0 42.5 12.0 13.1 12 9 A E E +A 371 0A 68 -2,-0.3 359,-0.2 359,-0.2 3,-0.2 -0.743 43.3 171.8 -84.9 97.8 39.4 10.7 14.9 13 10 A L E S+ 0 0 9 -2,-1.2 2,-0.8 357,-1.1 -1,-0.2 0.932 70.3 37.0 -81.2 -50.5 36.9 13.0 13.2 14 11 A F E S-A 370 0A 1 356,-2.1 356,-2.3 -3,-0.2 2,-0.6 -0.897 88.7-157.8-102.6 103.3 33.7 11.6 14.4 15 12 A K >> - 0 0 71 -2,-0.8 4,-2.0 -3,-0.2 3,-1.2 -0.717 13.3-125.3 -93.4 116.1 34.6 10.6 17.9 16 13 A R T 34 S+ 0 0 54 -2,-0.6 20,-0.2 1,-0.3 21,-0.2 -0.289 92.4 1.2 -54.3 139.8 32.5 8.0 19.6 17 14 A K T 34 S+ 0 0 127 18,-2.6 -1,-0.3 19,-0.2 19,-0.2 0.855 135.0 55.8 50.0 42.4 31.1 9.2 23.0 18 15 A N T <4 S+ 0 0 104 -3,-1.2 -1,-0.2 17,-0.5 -2,-0.2 0.167 78.3 79.8-161.2 -65.0 32.7 12.6 22.5 19 16 A S < - 0 0 12 -4,-2.0 16,-0.8 16,-0.1 -1,-0.4 -0.378 67.7-148.3 -64.6 127.5 31.8 14.4 19.3 20 17 A T E -F 34 0B 48 -2,-0.2 14,-0.2 14,-0.2 12,-0.1 -0.593 7.6-153.9 -95.8 162.0 28.5 16.1 19.6 21 18 A V E -F 33 0B 1 12,-1.9 12,-3.1 -2,-0.2 2,-1.8 -0.927 31.4-104.3-127.9 150.8 25.8 16.8 17.0 22 19 A P E -F 32 0B 25 0, 0.0 2,-0.3 0, 0.0 63,-0.3 -0.583 42.2-165.7 -75.5 84.3 23.2 19.5 16.8 23 20 A F E -F 31 0B 7 8,-2.3 8,-3.1 -2,-1.8 2,-0.7 -0.593 10.5-141.2 -74.1 131.2 20.2 17.4 17.8 24 21 A E E -F 30 0B 76 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.845 13.0-143.0 -98.1 115.8 16.9 19.3 17.0 25 22 A E > - 0 0 54 4,-3.4 3,-2.2 -2,-0.7 -1,-0.0 -0.213 31.7-100.0 -67.5 166.0 14.2 18.8 19.6 26 23 A S T 3 S+ 0 0 124 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.823 125.4 54.2 -58.8 -30.3 10.6 18.5 18.6 27 24 A N T 3 S- 0 0 125 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.344 122.7-105.0 -86.2 6.0 10.1 22.2 19.6 28 25 A G S < S+ 0 0 41 -3,-2.2 2,-0.1 1,-0.3 -2,-0.1 0.320 75.5 137.6 89.4 -9.7 13.0 23.3 17.3 29 26 A T - 0 0 74 -5,-0.1 -4,-3.4 1,-0.1 2,-0.4 -0.464 49.5-132.8 -68.0 141.9 15.5 23.9 20.1 30 27 A I E -F 24 0B 89 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.817 22.5-174.7-100.5 134.8 19.0 22.6 19.2 31 28 A R E -F 23 0B 104 -8,-3.1 -8,-2.3 -2,-0.4 2,-0.6 -0.999 29.0-126.3-129.8 125.5 20.9 20.6 21.8 32 29 A E E -F 22 0B 108 -2,-0.4 2,-0.4 -10,-0.2 -12,-0.0 -0.648 40.4-166.3 -69.1 114.3 24.5 19.4 21.3 33 30 A R E -F 21 0B 29 -12,-3.1 -12,-1.9 -2,-0.6 2,-0.1 -0.918 18.5-123.3-118.0 133.8 24.0 15.7 21.9 34 31 A V E -F 20 0B 79 -2,-0.4 2,-0.5 -14,-0.2 -14,-0.2 -0.422 25.1-143.8 -72.6 149.3 26.7 13.1 22.5 35 32 A V - 0 0 0 -16,-0.8 -18,-2.6 -20,-0.3 -17,-0.5 -0.973 9.5-153.4-123.8 124.8 26.7 10.2 20.1 36 33 A H S S+ 0 0 38 22,-1.4 2,-0.4 -2,-0.5 -19,-0.2 0.964 79.5 4.0 -55.3 -55.4 27.5 6.6 21.1 37 34 A S E -G 57 0C 0 20,-2.3 20,-3.0 23,-0.3 2,-0.5 -0.992 54.7-152.3-141.5 141.2 28.8 5.6 17.7 38 35 A F E +G 56 0C 0 330,-2.5 2,-0.3 -2,-0.4 18,-0.2 -0.956 34.0 162.4-111.9 125.8 29.4 7.0 14.3 39 36 A R E +G 55 0C 10 16,-2.0 16,-3.2 -2,-0.5 331,-0.1 -0.828 37.8 45.2-134.4 170.9 29.0 4.5 11.5 40 37 A I E S- 0 0 0 -2,-0.3 61,-0.2 14,-0.2 -1,-0.2 0.933 71.1-157.2 61.7 60.5 28.5 4.2 7.8 41 38 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.372 21.4 170.8 -71.3 140.7 31.1 6.8 6.5 42 39 A T E -G 53 0C 0 11,-1.9 11,-3.4 142,-0.1 2,-0.4 -0.957 7.5-173.0-142.1 136.2 31.0 8.5 3.2 43 40 A I E +G 52 0C 2 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.993 13.7 163.7-129.5 132.0 33.2 11.4 2.2 44 41 A V E -G 51 0C 13 7,-2.5 7,-3.0 -2,-0.4 2,-0.5 -0.853 35.4-115.6-138.6 168.3 32.8 13.3 -1.0 45 42 A N E -G 50 0C 48 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.962 22.7-173.7-110.4 123.9 33.8 16.6 -2.6 46 43 A V E > S-G 49 0C 0 3,-2.9 3,-2.3 -2,-0.5 62,-0.1 -0.941 75.1 -41.2-119.9 100.1 31.1 19.1 -3.5 47 44 A D T 3 S- 0 0 90 -2,-0.6 3,-0.1 60,-0.3 -1,-0.1 0.847 124.8 -38.7 52.4 41.6 32.6 22.0 -5.4 48 45 A G T 3 S+ 0 0 23 1,-0.2 2,-0.5 96,-0.0 29,-0.3 0.375 116.7 110.7 93.8 -5.5 35.7 22.1 -3.2 49 46 A V E < -G 46 0C 0 -3,-2.3 -3,-2.9 27,-0.1 2,-0.4 -0.905 64.1-136.1-105.7 123.7 34.0 21.4 0.1 50 47 A M E -GH 45 74C 0 24,-2.6 24,-2.3 -2,-0.5 2,-0.5 -0.661 21.5-166.6 -74.4 135.3 34.6 18.0 1.7 51 48 A V E -GH 44 73C 0 -7,-3.0 -7,-2.5 -2,-0.4 2,-0.5 -0.985 4.5-165.7-128.4 121.4 31.4 16.6 3.0 52 49 A A E -GH 43 72C 0 20,-3.7 20,-2.5 -2,-0.5 2,-0.4 -0.913 7.1-167.3-108.8 125.5 31.5 13.6 5.4 53 50 A I E +GH 42 71C 0 -11,-3.4 -11,-1.9 -2,-0.5 2,-0.3 -0.899 15.5 157.5-116.5 139.6 28.3 11.8 5.9 54 51 A A E - H 0 70C 0 16,-2.3 16,-3.0 -2,-0.4 2,-0.5 -0.992 45.7-102.0-156.1 156.7 27.6 9.3 8.7 55 52 A D E -GH 39 69C 0 -16,-3.2 -16,-2.0 -2,-0.3 2,-0.8 -0.757 30.3-150.8 -72.5 129.6 25.0 7.5 10.8 56 53 A A E -GH 38 68C 0 12,-3.3 12,-1.8 -2,-0.5 2,-1.3 -0.909 10.7-166.1 -98.2 101.8 25.0 9.2 14.2 57 54 A R E -GH 37 67C 6 -20,-3.0 -20,-2.3 -2,-0.8 -21,-0.4 -0.785 8.2-170.4 -93.8 91.9 23.9 6.2 16.3 58 55 A Y + 0 0 5 8,-1.5 -22,-1.4 -2,-1.3 -1,-0.2 0.813 69.0 18.2 -58.8 -41.4 23.1 8.2 19.4 59 56 A E S S- 0 0 108 7,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.773 127.4 -1.4-108.2 -35.6 22.5 5.6 22.0 60 57 A T - 0 0 62 6,-0.2 -1,-0.3 2,-0.2 -23,-0.3 -0.925 63.0-116.1-150.0 169.5 23.9 2.3 21.0 61 58 A S S S+ 0 0 20 -2,-0.3 4,-0.1 305,-0.3 -3,-0.0 0.403 73.4 120.8 -92.4 0.9 25.8 0.9 18.0 62 59 A F - 0 0 105 1,-0.1 3,-0.4 2,-0.1 -2,-0.2 -0.354 69.7-124.9 -70.2 153.2 23.1 -1.5 17.1 63 60 A D S S+ 0 0 66 1,-0.3 2,-1.2 58,-0.0 -1,-0.1 0.883 104.5 53.3 -64.7 -40.1 21.5 -1.2 13.7 64 61 A N S S+ 0 0 15 57,-0.2 -1,-0.3 2,-0.1 2,-0.2 -0.532 92.1 100.0-103.1 67.3 17.9 -0.9 14.9 65 62 A S S S- 0 0 8 -2,-1.2 2,-0.7 -3,-0.4 30,-0.2 -0.730 87.1 -57.2-133.9-175.9 18.4 2.0 17.3 66 63 A F + 0 0 21 28,-0.4 -8,-1.5 -2,-0.2 -7,-0.6 -0.575 69.2 162.9 -78.2 110.9 17.9 5.8 17.4 67 64 A I E +Hi 57 97C 0 29,-1.3 31,-1.4 -2,-0.7 2,-0.3 -0.975 21.2 179.8-135.5 139.5 19.9 7.1 14.4 68 65 A E E -H 56 0C 0 -12,-1.8 -12,-3.3 -2,-0.4 2,-0.7 -0.927 38.4 -99.7-132.3 165.0 20.1 10.3 12.4 69 66 A T E -HJ 55 87C 0 18,-2.2 17,-1.6 -2,-0.3 18,-1.6 -0.766 39.8-163.9 -91.2 117.5 22.3 11.3 9.5 70 67 A A E -HJ 54 85C 0 -16,-3.0 -16,-2.3 -2,-0.7 2,-0.4 -0.654 4.1-165.0 -97.1 152.0 25.2 13.5 10.5 71 68 A V E -HJ 53 84C 0 13,-2.8 13,-3.1 -2,-0.3 2,-0.4 -0.998 9.6-172.8-134.9 140.0 27.3 15.6 8.3 72 69 A K E -HJ 52 83C 23 -20,-2.5 -20,-3.7 -2,-0.4 2,-0.4 -0.996 15.8-172.3-123.0 138.8 30.6 17.2 8.8 73 70 A Y E -HJ 51 82C 18 9,-2.6 9,-2.4 -2,-0.4 2,-0.4 -0.983 7.2-168.3-137.1 150.2 31.9 19.6 6.2 74 71 A S E -H 50 0C 1 -24,-2.3 -24,-2.6 -2,-0.4 3,-0.3 -0.998 20.8-172.0-139.3 134.3 35.2 21.4 5.5 75 72 A V S S+ 0 0 43 -2,-0.4 6,-0.1 5,-0.2 76,-0.1 0.377 90.1 57.5 -98.8 0.1 36.3 24.1 3.2 76 73 A D S > S- 0 0 60 4,-0.5 3,-1.4 -26,-0.1 -1,-0.2 -0.147 119.9 -95.9-125.4 36.6 40.0 23.8 4.2 77 74 A D T 3 S- 0 0 46 -29,-0.3 -2,-0.1 -3,-0.3 4,-0.1 0.780 89.9 -42.7 49.2 38.4 40.6 20.1 3.4 78 75 A G T 3 S+ 0 0 10 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.434 105.2 116.5 95.4 4.5 40.0 19.0 6.9 79 76 A A S < S+ 0 0 75 -3,-1.4 2,-0.3 1,-0.2 -2,-0.1 0.940 93.5 9.5 -61.6 -43.2 41.8 21.6 8.9 80 77 A T S S- 0 0 80 2,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.982 71.0-163.1-139.4 153.8 38.3 22.6 10.3 81 78 A W - 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