==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-SEP-02 1MS8 . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR A.BUSCHIAZZO,M.F.AMAYA,M.L.CREMONA,A.C.FRASCH,P.M.ALZARI . 1247 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48263.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 817 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 481 38.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 26 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 108 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 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 . 10 18 2 14 8 16 2 11 3 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 . 4 0 4 2 2 0 0 0 2 0 0 0 0 0 0 2 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 55 0, 0.0 332,-0.2 0, 0.0 333,-0.1 0.000 360.0 360.0 360.0 157.8 32.3 51.8 -15.5 2 2 A A > - 0 0 27 330,-0.3 3,-1.4 1,-0.1 371,-0.2 0.169 360.0 -77.5 -54.1 153.2 32.7 51.2 -11.8 3 3 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.348 114.6 16.3 -41.0 126.2 30.7 51.2 -8.6 4 4 A G T 3 S+ 0 0 62 1,-0.3 2,-0.1 368,-0.1 368,-0.1 0.146 100.4 116.4 87.3 -20.4 30.0 54.6 -7.1 5 5 A S < + 0 0 20 -3,-1.4 -1,-0.3 367,-0.1 2,-0.3 -0.432 40.1 175.7 -75.5 156.9 30.9 56.3 -10.5 6 6 A S E -A 370 0A 63 364,-1.3 364,-3.5 -2,-0.1 2,-0.3 -0.990 9.7-167.2-157.7 161.5 28.3 58.3 -12.5 7 7 A R E -A 369 0A 71 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.968 10.5-150.3-149.7 164.8 28.0 60.5 -15.6 8 8 A V E -A 368 0A 81 360,-1.4 360,-2.5 -2,-0.3 2,-1.2 -0.904 34.5-110.1-128.0 157.4 25.8 62.9 -17.5 9 9 A E E +A 367 0A 70 -2,-0.3 358,-0.2 358,-0.2 3,-0.2 -0.776 46.0 170.8 -88.4 95.9 25.6 63.5 -21.2 10 10 A L E + 0 0 19 -2,-1.2 2,-0.9 356,-0.7 -1,-0.2 0.948 68.9 37.4 -78.2 -55.3 27.1 67.0 -21.2 11 11 A F E S-A 366 0A 0 355,-2.2 355,-2.2 23,-0.1 2,-0.7 -0.862 89.9-157.5 -97.3 100.7 27.6 67.8 -24.9 12 12 A K >> - 0 0 96 -2,-0.9 4,-2.3 -3,-0.2 3,-1.8 -0.689 12.8-122.7 -96.5 114.4 24.4 66.2 -26.3 13 13 A R T 34 S+ 0 0 57 -2,-0.7 19,-0.2 1,-0.3 20,-0.2 -0.059 92.9 1.7 -47.2 138.3 24.3 65.2 -29.9 14 14 A Q T 34 S+ 0 0 126 17,-1.5 -1,-0.3 18,-0.5 18,-0.2 0.672 133.8 58.3 55.8 24.3 21.5 66.7 -32.0 15 15 A S T <4 S+ 0 0 52 -3,-1.8 -2,-0.2 16,-0.6 -1,-0.2 0.513 73.2 84.1-147.3 -59.8 20.4 68.6 -28.8 16 16 A S < - 0 0 22 -4,-2.3 15,-2.0 15,-0.2 2,-0.3 -0.300 64.2-146.9 -59.3 140.0 22.9 71.0 -27.2 17 17 A K E -F 30 0B 116 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.774 12.7-167.7-111.0 150.2 23.0 74.4 -28.7 18 18 A V E -F 29 0B 0 11,-1.7 11,-2.8 -2,-0.3 2,-1.3 -0.912 37.9 -95.7-130.9 158.1 26.0 76.8 -29.2 19 19 A P E -F 28 0B 29 0, 0.0 2,-0.7 0, 0.0 9,-0.2 -0.674 41.9-160.8 -83.4 94.1 26.0 80.6 -30.2 20 20 A F E -F 27 0B 24 7,-2.3 7,-1.5 -2,-1.3 2,-0.5 -0.692 5.4-161.0 -82.4 108.8 26.7 80.4 -33.9 21 21 A E E +F 26 0B 87 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.811 18.9 161.2-100.4 128.0 28.0 83.6 -35.1 22 22 A K E > -F 25 0B 105 3,-2.5 3,-1.9 -2,-0.5 65,-0.0 -0.963 68.4 -12.1-146.4 129.3 27.9 84.6 -38.7 23 23 A D T 3 S- 0 0 153 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.854 128.1 -50.9 52.0 43.2 28.2 88.0 -40.3 24 24 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.519 117.2 109.3 74.9 8.0 27.8 89.8 -37.0 25 25 A K E < -F 22 0B 148 -3,-1.9 -3,-2.5 2,-0.0 2,-0.4 -0.954 53.1-153.7-120.0 134.4 24.6 87.9 -36.1 26 26 A V E +F 21 0B 89 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.901 14.3 175.8-111.8 137.0 24.3 85.2 -33.3 27 27 A T E -F 20 0B 66 -7,-1.5 -7,-2.3 -2,-0.4 2,-0.4 -0.998 36.9-117.0-139.4 129.2 21.8 82.3 -33.3 28 28 A E E -F 19 0B 114 -2,-0.4 2,-0.4 -9,-0.2 -11,-0.0 -0.555 45.0-168.7 -63.3 116.7 21.5 79.5 -30.8 29 29 A R E -F 18 0B 60 -11,-2.8 -11,-1.7 -2,-0.4 2,-0.2 -0.962 21.9-125.4-120.9 131.9 22.2 76.5 -33.1 30 30 A V E -F 17 0B 67 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.518 27.3-140.5 -69.8 137.6 21.7 72.8 -32.5 31 31 A V - 0 0 0 -15,-2.0 -17,-1.5 -2,-0.2 -16,-0.6 -0.852 8.0-153.5-106.9 130.5 24.9 70.7 -33.1 32 32 A H S S+ 0 0 37 22,-1.0 -18,-0.5 21,-0.5 2,-0.3 0.955 76.4 5.0 -66.4 -53.1 24.9 67.3 -34.8 33 33 A S E -G 53 0C 0 20,-2.1 20,-2.9 23,-0.2 2,-0.4 -0.981 54.0-156.2-140.8 146.6 28.1 65.9 -33.2 34 34 A F E +G 52 0C 0 330,-2.3 2,-0.2 -2,-0.3 18,-0.2 -0.991 28.1 158.9-122.1 129.0 30.7 66.8 -30.6 35 35 A R E +G 51 0C 13 16,-1.1 16,-2.8 -2,-0.4 331,-0.1 -0.843 39.0 49.9-140.8 169.4 34.2 65.2 -30.7 36 36 A L E - 0 0 4 -2,-0.2 144,-0.2 14,-0.2 -1,-0.2 0.956 68.6-154.3 63.2 61.0 37.9 65.8 -29.6 37 37 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.308 19.7 179.0 -69.9 143.3 37.4 66.4 -25.9 38 38 A A E -G 49 0C 1 11,-1.6 11,-2.8 142,-0.1 2,-0.5 -0.938 7.8-171.5-141.2 119.9 39.9 68.4 -23.8 39 39 A L E +G 48 0C 4 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.950 14.3 162.5-121.6 120.8 39.1 68.9 -20.1 40 40 A V E -G 47 0C 9 7,-2.7 7,-3.2 -2,-0.5 2,-0.5 -0.884 35.1-127.1-140.3 167.4 41.1 71.3 -17.9 41 41 A N E -G 46 0C 56 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.974 20.5-177.8-113.5 119.3 41.3 73.2 -14.7 42 42 A V E > S-G 45 0C 0 3,-2.6 3,-2.7 -2,-0.5 62,-0.1 -0.939 76.0 -37.8-122.1 103.8 42.1 77.0 -14.8 43 43 A D T 3 S- 0 0 89 -2,-0.6 3,-0.1 1,-0.3 -1,-0.1 0.849 124.1 -43.4 55.8 35.9 42.3 78.5 -11.4 44 44 A G T 3 S+ 0 0 31 1,-0.2 2,-0.5 28,-0.0 29,-0.3 0.353 115.1 112.1 91.4 -9.4 39.4 76.4 -10.1 45 45 A V E < -G 42 0C 1 -3,-2.7 -3,-2.6 27,-0.1 2,-0.3 -0.875 63.0-137.5 -94.7 127.1 37.2 76.8 -13.1 46 46 A M E -GH 41 70C 0 24,-2.3 24,-2.0 -2,-0.5 2,-0.4 -0.653 21.6-167.6 -83.5 135.3 36.7 73.6 -15.2 47 47 A V E -GH 40 69C 0 -7,-3.2 -7,-2.7 -2,-0.3 2,-0.5 -0.994 7.6-165.7-127.0 130.2 36.9 74.2 -18.9 48 48 A A E -GH 39 68C 0 20,-3.1 20,-2.1 -2,-0.4 2,-0.4 -0.955 8.2-174.0-121.0 119.7 35.8 71.7 -21.6 49 49 A I E +GH 38 67C 0 -11,-2.8 -11,-1.6 -2,-0.5 2,-0.3 -0.860 16.5 141.8-115.6 142.4 36.9 72.3 -25.2 50 50 A A E - H 0 66C 0 16,-2.2 16,-3.0 -2,-0.4 2,-0.3 -0.972 50.2 -79.3-163.8 170.4 35.8 70.3 -28.1 51 51 A D E -GH 35 65C 0 -16,-2.8 -16,-1.1 -2,-0.3 2,-0.7 -0.667 30.4-154.2 -74.9 136.1 34.8 70.3 -31.8 52 52 A A E -GH 34 64C 0 12,-2.7 12,-1.7 -2,-0.3 2,-1.0 -0.922 9.9-167.4-111.7 100.8 31.2 71.3 -32.6 53 53 A R E -GH 33 63C 8 -20,-2.9 -20,-2.1 -2,-0.7 -21,-0.5 -0.807 5.0-163.1 -90.0 100.5 30.5 69.6 -35.8 54 54 A Y S S+ 0 0 3 8,-1.4 -22,-1.0 -2,-1.0 -1,-0.1 0.790 73.1 10.4 -56.8 -46.6 27.2 71.3 -36.9 55 55 A E S S+ 0 0 128 7,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.511 127.0 2.6-116.1 -15.4 25.7 69.0 -39.6 56 56 A T - 0 0 51 6,-0.3 -1,-0.3 2,-0.1 -23,-0.2 -0.956 58.6-119.8-169.5 157.3 27.6 65.8 -39.6 57 57 A S S S+ 0 0 13 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.435 70.3 124.9 -85.3 -1.5 30.4 63.9 -37.9 58 58 A F - 0 0 114 1,-0.1 3,-0.3 2,-0.1 -2,-0.1 -0.343 67.4-128.3 -59.6 139.9 32.4 63.7 -41.2 59 59 A D S S+ 0 0 68 1,-0.3 2,-1.1 58,-0.1 -1,-0.1 0.843 101.2 57.0 -62.5 -36.6 35.9 65.2 -40.6 60 60 A N S S+ 0 0 15 57,-0.2 -1,-0.3 2,-0.0 2,-0.2 -0.578 92.0 90.3-100.0 67.1 35.8 67.6 -43.5 61 61 A S S S- 0 0 8 -2,-1.1 2,-0.4 -3,-0.3 30,-0.2 -0.748 87.9 -44.3-143.5-172.3 32.6 69.5 -42.6 62 62 A L + 0 0 21 28,-0.6 -8,-1.4 -2,-0.2 -7,-0.4 -0.531 64.3 164.9 -73.2 117.5 31.5 72.6 -40.7 63 63 A I E -Hi 53 93C 0 29,-1.4 31,-1.1 -2,-0.4 2,-0.3 -0.998 18.6-179.2-138.1 127.5 33.2 72.8 -37.3 64 64 A D E -H 52 0C 0 -12,-1.7 -12,-2.7 -2,-0.3 2,-0.6 -0.825 38.4-108.5-113.6 161.6 33.7 75.6 -34.7 65 65 A T E -HJ 51 83C 0 18,-3.4 17,-1.5 -2,-0.3 18,-1.4 -0.843 40.0-159.7 -91.3 121.9 35.7 75.1 -31.5 66 66 A V E -HJ 50 81C 0 -16,-3.0 -16,-2.2 -2,-0.6 2,-0.4 -0.690 8.8-165.8-106.0 148.5 33.2 75.1 -28.5 67 67 A A E -HJ 49 80C 0 13,-2.5 13,-2.6 -2,-0.3 2,-0.4 -1.000 7.8-174.4-131.5 138.0 33.8 75.7 -24.9 68 68 A K E -HJ 48 79C 20 -20,-2.1 -20,-3.1 -2,-0.4 2,-0.3 -0.961 13.4-168.8-120.2 143.1 31.7 75.0 -21.7 69 69 A Y E -HJ 47 78C 25 9,-2.1 9,-2.0 -2,-0.4 2,-0.3 -0.997 4.9-170.2-136.2 143.9 32.9 76.2 -18.3 70 70 A S E -H 46 0C 2 -24,-2.0 -24,-2.3 -2,-0.3 3,-0.3 -0.990 20.9-169.0-133.4 140.8 31.8 75.5 -14.7 71 71 A V S S+ 0 0 54 -2,-0.3 6,-0.1 5,-0.3 -1,-0.1 0.438 88.5 60.8-103.4 -2.4 32.5 77.0 -11.3 72 72 A D S > S- 0 0 53 4,-0.5 3,-1.7 -26,-0.1 -1,-0.2 -0.288 119.9 -91.8-119.6 47.6 30.8 74.2 -9.5 73 73 A D T 3 S- 0 0 58 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.818 89.1 -47.6 47.8 37.8 32.7 71.0 -10.5 74 74 A G T 3 S+ 0 0 6 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.508 107.8 114.7 92.7 3.9 30.5 70.3 -13.4 75 75 A E S < S+ 0 0 140 -3,-1.7 2,-0.3 1,-0.2 -2,-0.1 0.876 88.7 16.0 -72.9 -42.2 27.0 70.6 -11.9 76 76 A T S S- 0 0 84 -4,-0.1 -4,-0.5 2,-0.0 -2,-0.4 -0.993 73.0-166.2-133.9 151.1 26.3 73.6 -14.1 77 77 A W - 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