==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-DEC-03 1S0J . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR M.F.AMAYA,A.G.WATTS,I.DAMAGER,A.WEHENKEL,T.NGUYEN, . 623 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 407 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 . 239 38.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 54 8.7 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 . 32 5.1 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 1 7 4 6 3 5 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 L 0 0 54 0, 0.0 332,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 128.4 4.3 5.5 -16.3 2 2 A A > - 0 0 14 1,-0.1 3,-1.7 2,-0.1 371,-0.3 -0.039 360.0 -86.4 -65.4 160.3 4.2 9.3 -15.5 3 3 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.496 119.1 26.9 -64.0 134.1 4.5 12.1 -18.0 4 4 A G T 3 S+ 0 0 60 1,-0.4 368,-0.2 -2,-0.1 2,-0.2 0.084 101.8 109.9 97.9 -20.5 8.1 12.9 -18.6 5 5 A S < + 0 0 18 -3,-1.7 -1,-0.4 367,-0.1 2,-0.3 -0.472 42.6 174.6 -86.3 157.5 9.1 9.4 -17.7 6 6 A S E -A 370 0A 62 364,-1.5 364,-3.0 -2,-0.2 2,-0.3 -0.966 8.6-165.1-153.9 168.7 10.4 6.8 -20.1 7 7 A R E -A 369 0A 65 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.968 9.1-151.4-152.9 166.0 11.8 3.3 -20.3 8 8 A V E -A 368 0A 83 360,-1.8 360,-2.7 -2,-0.3 2,-0.9 -0.942 36.0-105.7-131.5 159.5 13.6 0.7 -22.4 9 9 A E E +A 367 0A 70 -2,-0.3 358,-0.2 358,-0.2 3,-0.2 -0.774 46.1 171.7 -81.6 108.3 13.5 -3.0 -22.4 10 10 A L E + 0 0 16 356,-1.6 2,-0.9 -2,-0.9 357,-0.2 0.928 69.6 36.1 -88.8 -52.1 16.9 -3.7 -20.7 11 11 A F E S-A 366 0A 0 355,-2.2 355,-2.2 23,-0.1 2,-0.7 -0.904 89.7-156.1-100.4 101.2 16.9 -7.5 -20.0 12 12 A K >> - 0 0 87 -2,-0.9 4,-2.6 -3,-0.2 3,-1.7 -0.713 11.6-125.3 -94.0 116.0 15.1 -8.6 -23.2 13 13 A R T 34 S+ 0 0 57 -2,-0.7 19,-0.2 1,-0.3 20,-0.2 -0.252 90.8 2.2 -57.2 142.9 13.3 -11.9 -23.1 14 14 A Q T 34 S+ 0 0 120 17,-2.1 -1,-0.3 18,-0.4 18,-0.2 0.715 133.6 57.2 51.6 26.9 14.4 -14.3 -25.9 15 15 A S T <4 S+ 0 0 72 -3,-1.7 -2,-0.2 16,-0.6 -1,-0.2 0.453 76.1 83.9-144.9 -56.2 16.9 -11.8 -27.1 16 16 A S < - 0 0 14 -4,-2.6 15,-1.8 15,-0.2 2,-0.3 -0.339 64.3-147.5 -61.0 141.7 19.5 -10.7 -24.6 17 17 A K E -F 30 0B 108 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.780 11.4-165.8-110.9 152.5 22.5 -13.0 -24.3 18 18 A V E -F 29 0B 2 11,-2.0 11,-2.8 -2,-0.3 2,-1.5 -0.935 37.6 -96.5-132.3 154.7 24.6 -13.8 -21.2 19 19 A P E -F 28 0B 28 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.564 43.6-160.0 -76.2 94.3 28.0 -15.5 -21.0 20 20 A F E -F 27 0B 17 7,-2.7 7,-2.5 -2,-1.5 2,-0.5 -0.625 3.8-159.0 -81.6 118.4 26.9 -19.1 -20.2 21 21 A E E +F 26 0B 87 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.836 21.7 155.6-103.2 127.8 29.7 -21.1 -18.6 22 22 A K E > -F 25 0B 105 3,-2.8 3,-1.8 -2,-0.5 65,-0.0 -0.938 67.8 -10.8-152.4 128.8 29.8 -24.9 -18.6 23 23 A D T 3 S- 0 0 157 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.843 127.8 -51.5 53.5 41.1 32.7 -27.4 -18.4 24 24 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.438 118.0 105.3 80.1 0.3 35.3 -24.6 -18.8 25 25 A K E < -F 22 0B 144 -3,-1.8 -3,-2.8 2,-0.0 2,-0.4 -0.899 53.8-155.5-115.6 142.7 33.8 -23.2 -22.0 26 26 A V E +F 21 0B 84 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.965 13.9 176.8-119.2 133.2 31.8 -19.9 -22.2 27 27 A T E -F 20 0B 54 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.6 -0.987 37.0-112.7-134.1 144.3 29.2 -19.2 -24.8 28 28 A E E -F 19 0B 120 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.677 46.0-171.2 -73.3 118.1 26.9 -16.2 -25.4 29 29 A R E -F 18 0B 57 -11,-2.8 -11,-2.0 -2,-0.6 2,-0.1 -0.953 23.2-123.3-124.8 130.9 23.5 -17.8 -24.8 30 30 A V E -F 17 0B 65 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.435 28.1-140.2 -68.6 141.9 20.0 -16.3 -25.4 31 31 A V - 0 0 1 -15,-1.8 -17,-2.1 -19,-0.3 -16,-0.6 -0.903 7.1-150.9-110.6 134.7 17.8 -16.2 -22.2 32 32 A H S S+ 0 0 41 22,-0.8 -18,-0.4 21,-0.7 2,-0.3 0.976 77.3 1.2 -65.0 -55.5 14.1 -17.1 -22.2 33 33 A S E -G 53 0C 0 20,-2.3 20,-3.1 23,-0.3 2,-0.4 -0.984 54.6-151.9-142.0 149.9 13.1 -14.9 -19.3 34 34 A F E +G 52 0C 1 330,-2.3 2,-0.2 -2,-0.3 18,-0.2 -0.979 30.5 158.4-118.9 128.9 14.6 -12.5 -16.8 35 35 A R E +G 51 0C 22 16,-1.5 16,-3.0 -2,-0.4 331,-0.1 -0.789 38.5 52.9-137.0 176.8 13.0 -12.1 -13.4 36 36 A L E - 0 0 3 -2,-0.2 144,-0.2 14,-0.2 -1,-0.2 0.936 68.7-155.1 64.8 55.6 13.7 -11.0 -9.8 37 37 A P E + 0 0 1 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.360 19.8 177.2 -67.5 140.4 15.1 -7.5 -10.4 38 38 A A E -G 49 0C 0 11,-1.8 11,-2.9 142,-0.1 2,-0.5 -0.954 6.8-172.2-140.2 123.2 17.4 -5.8 -7.9 39 39 A L E +G 48 0C 4 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.964 15.8 161.1-123.2 120.4 18.7 -2.4 -8.9 40 40 A V E -G 47 0C 6 7,-2.8 7,-2.6 -2,-0.5 2,-0.5 -0.848 37.0-124.0-137.2 170.3 21.4 -0.7 -6.7 41 41 A N E -G 46 0C 51 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.977 15.5-168.7-118.0 118.2 24.1 1.9 -6.6 42 42 A V E > S-G 45 0C 2 3,-3.1 3,-2.0 -2,-0.5 62,-0.1 -0.862 74.5 -54.9-107.3 93.8 27.6 0.8 -5.8 43 43 A D T 3 S- 0 0 124 -2,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.837 122.8 -27.0 35.5 55.7 29.3 4.2 -5.2 44 44 A G T 3 S+ 0 0 28 1,-0.2 2,-0.6 28,-0.0 29,-0.3 0.174 116.9 104.0 105.1 -18.3 28.4 5.6 -8.6 45 45 A V E < -G 42 0C 0 -3,-2.0 -3,-3.1 27,-0.1 2,-0.4 -0.880 63.5-142.2-102.9 120.7 28.1 2.3 -10.5 46 46 A M E -GH 41 70C 0 24,-2.3 24,-2.3 -2,-0.6 2,-0.4 -0.660 20.6-169.3 -78.7 132.9 24.5 1.2 -11.2 47 47 A V E -GH 40 69C 0 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.5 -0.987 10.9-165.5-130.8 129.6 24.1 -2.5 -11.0 48 48 A A E -GH 39 68C 0 20,-3.1 20,-2.7 -2,-0.4 2,-0.4 -0.977 10.2-172.6-117.1 117.6 21.1 -4.6 -12.0 49 49 A I E +GH 38 67C 0 -11,-2.9 -11,-1.8 -2,-0.5 2,-0.3 -0.854 16.1 148.0-109.6 143.1 20.9 -8.1 -10.8 50 50 A A E - H 0 66C 0 16,-2.2 16,-2.5 -2,-0.4 2,-0.4 -0.975 48.7 -85.1-159.6 170.9 18.3 -10.6 -11.9 51 51 A D E -GH 35 65C 0 -16,-3.0 -16,-1.5 -2,-0.3 2,-0.7 -0.741 30.4-152.2 -81.4 136.4 17.5 -14.3 -12.5 52 52 A A E -GH 34 64C 0 12,-3.1 12,-1.6 -2,-0.4 2,-1.0 -0.946 10.7-167.1-106.6 104.3 18.5 -15.4 -16.0 53 53 A R E -GH 33 63C 9 -20,-3.1 -20,-2.3 -2,-0.7 -21,-0.7 -0.833 4.9-167.8 -96.4 100.6 16.0 -18.2 -16.7 54 54 A Y S S+ 0 0 4 8,-1.6 -22,-0.8 -2,-1.0 -1,-0.2 0.819 72.2 16.4 -61.1 -42.1 17.5 -19.8 -19.7 55 55 A E S S- 0 0 121 7,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.661 126.6 -2.0-111.8 -24.3 14.9 -22.1 -21.0 56 56 A T - 0 0 50 6,-0.3 -1,-0.3 2,-0.2 -23,-0.3 -0.964 60.7-115.6-162.2 161.7 11.5 -21.3 -19.4 57 57 A S S S+ 0 0 16 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.487 74.6 124.7 -82.5 -6.0 10.0 -18.8 -16.9 58 58 A F - 0 0 77 1,-0.1 3,-0.3 2,-0.1 -2,-0.2 -0.285 67.0-131.0 -56.4 137.1 9.1 -21.8 -14.7 59 59 A A S S+ 0 0 26 1,-0.2 2,-1.1 58,-0.1 -1,-0.1 0.815 98.9 58.2 -59.9 -35.2 10.7 -21.3 -11.2 60 60 A N S S+ 0 0 10 57,-0.2 -1,-0.2 2,-0.0 2,-0.2 -0.565 91.1 90.6-103.2 70.9 12.2 -24.8 -11.0 61 61 A S S S- 0 0 6 -2,-1.1 2,-0.4 -3,-0.3 30,-0.2 -0.804 89.0 -47.2-149.2-177.6 14.4 -24.7 -14.1 62 62 A L + 0 0 16 28,-0.5 -8,-1.6 -2,-0.2 -7,-0.5 -0.485 66.5 163.1 -69.5 117.3 17.9 -23.8 -15.2 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.5 -2,-0.4 2,-0.3 -0.999 20.2-178.3-142.2 130.3 18.7 -20.3 -13.8 64 64 A D E -H 52 0C 0 -12,-1.6 -12,-3.1 -2,-0.4 2,-0.6 -0.828 37.0-108.9-114.1 162.1 22.0 -18.3 -13.2 65 65 A T E -HJ 51 83C 0 18,-2.9 17,-2.2 -2,-0.3 18,-1.7 -0.835 38.3-162.9 -92.6 122.3 22.2 -14.9 -11.5 66 66 A V E -HJ 50 81C 0 -16,-2.5 -16,-2.2 -2,-0.6 2,-0.4 -0.741 6.0-162.7-102.4 155.3 23.0 -12.3 -14.1 67 67 A A E -HJ 49 80C 0 13,-2.6 13,-2.3 -2,-0.3 2,-0.4 -0.999 6.2-170.7-133.6 138.7 24.3 -8.7 -13.5 68 68 A K E -HJ 48 79C 20 -20,-2.7 -20,-3.1 -2,-0.4 2,-0.3 -0.975 14.6-169.8-118.9 143.6 24.3 -5.7 -15.8 69 69 A Y E -HJ 47 78C 29 9,-2.3 9,-2.5 -2,-0.4 2,-0.3 -0.974 7.8-170.6-137.9 155.7 26.3 -2.6 -14.8 70 70 A S E -H 46 0C 4 -24,-2.3 -24,-2.3 -2,-0.3 3,-0.3 -1.000 21.8-168.9-145.3 138.5 26.6 1.0 -16.0 71 71 A V S S+ 0 0 50 -2,-0.3 76,-0.1 5,-0.2 6,-0.1 0.271 89.3 61.5-108.2 10.2 28.8 3.9 -15.2 72 72 A D S > S- 0 0 55 4,-0.5 3,-1.1 -26,-0.1 -1,-0.2 -0.156 119.8 -93.4-127.2 39.7 26.6 6.4 -17.2 73 73 A D T 3 S- 0 0 57 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.817 88.1 -47.9 53.0 36.2 23.3 6.1 -15.3 74 74 A G T 3 S+ 0 0 6 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.554 104.5 116.3 91.3 7.8 21.9 3.5 -17.6 75 75 A E S < S+ 0 0 141 -3,-1.1 2,-0.3 1,-0.3 -2,-0.1 0.946 91.2 12.2 -70.5 -48.0 22.6 4.7 -21.1 76 76 A T S S- 0 0 86 2,-0.0 -4,-0.5 -4,-0.0 -2,-0.4 -0.960 73.0-167.3-127.9 154.1 24.9 1.7 -21.7 77 77 A W - 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