==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, HYDROLASE INHIBITOR 05-OCT-02 1MZ6 . COMPND 2 MOLECULE: SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA RANGELI; . AUTHOR A.BUSCHIAZZO,G.A.TAVARES,O.CAMPETELLA,S.SPINELLI,M.L.CREMONA . 620 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23753.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 407 65.6 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 . 230 37.1 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 . 12 1.9 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 . 2 0.3 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 . 63 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 5.0 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 1 0 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 . 4 9 3 5 6 2 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 L 0 0 53 0, 0.0 333,-0.2 0, 0.0 334,-0.1 0.000 360.0 360.0 360.0 159.5 48.9 3.2 9.1 2 2 A A > - 0 0 21 1,-0.1 3,-1.6 331,-0.1 2,-0.3 -0.269 360.0-100.9 -57.6 144.0 51.7 4.4 6.8 3 3 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.492 115.9 30.0 -58.5 118.3 54.8 6.0 8.4 4 4 A G T 3 S+ 0 0 60 1,-0.6 -2,-0.1 -2,-0.3 369,-0.1 -0.158 101.3 103.4 121.1 -38.7 54.2 9.8 8.0 5 5 A S < + 0 0 16 -3,-1.6 -1,-0.6 367,-0.1 2,-0.3 -0.243 48.1 179.1 -73.4 164.4 50.4 9.4 8.0 6 6 A S E -A 371 0A 58 365,-1.3 365,-4.2 -3,-0.1 2,-0.3 -0.974 11.6-154.2-162.8 168.5 48.3 10.4 11.0 7 7 A R E -A 370 0A 66 -2,-0.3 2,-0.4 363,-0.3 363,-0.2 -0.966 6.1-151.0-155.5 166.5 44.8 10.6 12.4 8 8 A V E -A 369 0A 87 361,-2.0 361,-3.1 -2,-0.3 2,-2.8 -0.998 35.6-110.4-142.1 141.0 42.5 12.2 14.9 9 9 A E E > + 0 0 66 -2,-0.4 3,-0.7 359,-0.2 359,-0.2 -0.382 44.6 174.0 -71.5 73.5 39.4 10.9 16.6 10 10 A L E 3 S+ 0 0 17 -2,-2.8 2,-0.9 1,-0.3 -1,-0.2 0.930 74.1 27.2 -51.3 -62.1 37.0 13.2 14.6 11 11 A F E 3 S-A 367 0A 0 356,-1.9 356,-1.2 -3,-0.2 2,-0.4 -0.641 89.3-159.9-102.1 81.9 33.7 11.8 15.9 12 12 A K X> - 0 0 85 -2,-0.9 4,-2.5 -3,-0.7 3,-1.8 -0.429 16.9-118.2 -73.0 118.3 34.7 10.5 19.4 13 13 A R T 34 S+ 0 0 55 -2,-0.4 20,-0.2 1,-0.3 21,-0.2 -0.061 93.5 1.1 -49.5 143.9 32.4 7.9 21.1 14 14 A K T 34 S+ 0 0 130 18,-1.9 -1,-0.3 19,-0.5 19,-0.2 0.630 130.9 61.0 47.2 27.2 30.9 9.0 24.3 15 15 A N T <4 S+ 0 0 101 -3,-1.8 -2,-0.2 17,-0.5 -1,-0.2 0.512 77.1 84.6-140.1 -49.6 32.5 12.4 24.1 16 16 A S < - 0 0 18 -4,-2.5 16,-0.9 16,-0.2 2,-0.3 -0.300 64.0-139.9 -71.8 144.7 31.4 14.3 21.0 17 17 A T E -F 31 0B 52 14,-0.2 14,-0.2 -2,-0.1 12,-0.1 -0.705 12.3-165.9-108.7 147.4 28.2 16.3 21.0 18 18 A V E -F 30 0B 0 12,-1.2 12,-1.9 -2,-0.3 2,-1.4 -0.979 34.4-112.6-130.2 143.0 25.5 16.8 18.4 19 19 A P E -F 29 0B 23 0, 0.0 2,-0.4 0, 0.0 10,-0.3 -0.683 39.1-167.0 -78.4 96.9 22.9 19.5 18.6 20 20 A F E -F 28 0B 9 8,-3.0 8,-3.6 -2,-1.4 2,-0.5 -0.759 9.1-144.9 -88.6 133.1 19.9 17.5 19.2 21 21 A E E -F 27 0B 71 -2,-0.4 6,-0.3 6,-0.3 5,-0.1 -0.862 13.2-134.6-102.9 128.6 16.7 19.4 18.8 22 22 A E > - 0 0 90 4,-3.6 3,-1.5 -2,-0.5 -1,-0.0 -0.142 32.6 -91.9 -74.7 170.6 13.9 18.6 21.1 23 23 A S T 3 S+ 0 0 103 1,-0.3 2,-0.4 2,-0.1 -1,-0.1 0.926 124.4 42.3 -41.8 -56.7 10.2 18.1 20.0 24 24 A N T 3 S- 0 0 121 1,-0.0 2,-0.7 2,-0.0 -1,-0.3 -0.255 124.6 -89.4 -91.1 36.0 9.4 21.8 20.7 25 25 A G S < S+ 0 0 36 -3,-1.5 -2,-0.1 -2,-0.4 -1,-0.0 -0.127 81.5 126.4 89.9 -43.8 12.4 23.5 19.3 26 26 A T - 0 0 74 -2,-0.7 -4,-3.6 -5,-0.1 2,-0.5 -0.221 48.3-146.9 -53.7 145.1 15.0 23.8 22.1 27 27 A I E -F 21 0B 104 -6,-0.3 2,-0.4 -3,-0.1 -6,-0.3 -0.956 15.1-171.3-119.7 133.9 18.3 22.4 21.0 28 28 A R E -F 20 0B 38 -8,-3.6 -8,-3.0 -2,-0.5 2,-0.3 -0.964 28.1-119.3-122.4 140.5 20.5 20.6 23.4 29 29 A E E -F 19 0B 128 -2,-0.4 2,-0.4 -10,-0.3 -12,-0.0 -0.620 42.2-168.8 -70.6 132.5 24.1 19.4 23.0 30 30 A R E -F 18 0B 61 -12,-1.9 -12,-1.2 -2,-0.3 2,-0.0 -0.984 21.5-120.6-136.6 135.1 23.9 15.6 23.6 31 31 A V E -F 17 0B 62 -2,-0.4 2,-0.5 -14,-0.2 -14,-0.2 -0.350 26.9-146.7 -69.4 154.4 26.5 12.9 24.0 32 32 A V - 0 0 0 -16,-0.9 -18,-1.9 -20,-0.2 -17,-0.5 -0.984 8.7-152.9-132.3 122.6 26.5 10.1 21.5 33 33 A H S S+ 0 0 34 22,-2.7 -19,-0.5 -2,-0.5 2,-0.4 0.963 77.8 5.8 -52.2 -66.0 27.4 6.5 22.3 34 34 A S E -G 54 0C 0 20,-1.8 20,-2.3 23,-0.2 2,-0.5 -0.985 54.1-156.2-133.7 138.9 28.6 5.4 18.9 35 35 A F E +G 53 0C 0 330,-2.4 2,-0.3 -2,-0.4 18,-0.2 -0.967 32.9 162.6-108.7 120.2 29.3 7.1 15.5 36 36 A R E +G 52 0C 15 16,-1.6 16,-3.1 -2,-0.5 331,-0.1 -0.835 39.5 43.7-134.3 170.3 29.1 4.6 12.7 37 37 A I E S- 0 0 1 -2,-0.3 61,-0.2 14,-0.2 144,-0.2 0.883 72.5-165.9 58.6 54.5 28.7 4.5 8.8 38 38 A P E + 0 0 2 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.255 20.8 171.6 -72.5 151.6 31.0 7.3 7.8 39 39 A T E -G 50 0C 0 11,-1.6 11,-3.1 142,-0.1 2,-0.4 -0.924 8.4-170.0-155.5 132.7 31.4 9.2 4.6 40 40 A I E +G 49 0C 3 -2,-0.3 9,-0.3 9,-0.3 2,-0.2 -0.996 15.3 168.5-128.2 122.6 33.5 12.3 3.9 41 41 A V E -G 48 0C 15 7,-2.9 7,-3.5 -2,-0.4 2,-0.5 -0.707 34.3-118.6-125.9-178.5 33.2 14.2 0.6 42 42 A N E -G 47 0C 55 5,-0.3 2,-0.9 -2,-0.2 5,-0.2 -0.913 22.8-172.2-133.2 86.5 34.4 17.6 -0.8 43 43 A V E > S-G 46 0C 0 3,-1.8 3,-2.3 -2,-0.5 62,-0.1 -0.837 75.9 -41.4 -87.2 105.1 31.5 20.0 -1.8 44 44 A D T 3 S- 0 0 81 -2,-0.9 -1,-0.2 60,-0.3 2,-0.2 0.850 121.6 -38.9 46.7 61.7 33.2 22.8 -3.6 45 45 A G T 3 S+ 0 0 28 -3,-0.2 2,-0.6 1,-0.1 29,-0.4 0.122 115.9 104.9 81.9 -26.1 36.2 23.2 -1.2 46 46 A V E < S-G 43 0C 1 -3,-2.3 -3,-1.8 -2,-0.2 2,-0.4 -0.847 70.5-130.5 -98.2 116.6 34.3 22.5 2.1 47 47 A M E -GH 42 71C 0 24,-3.7 24,-1.9 -2,-0.6 2,-0.5 -0.489 23.0-163.0 -65.3 117.7 35.0 19.1 3.6 48 48 A V E -GH 41 70C 0 -7,-3.5 -7,-2.9 -2,-0.4 2,-0.5 -0.919 9.3-173.6-114.1 122.8 31.8 17.2 4.6 49 49 A A E -GH 40 69C 0 20,-1.5 20,-1.5 -2,-0.5 2,-0.3 -0.947 8.3-173.9-110.0 115.9 31.7 14.2 7.0 50 50 A T E +GH 39 68C 0 -11,-3.1 -11,-1.6 -2,-0.5 2,-0.3 -0.802 13.0 154.6-106.8 148.1 28.3 12.5 7.4 51 51 A A E - H 0 67C 1 16,-2.0 16,-2.6 -2,-0.3 2,-0.6 -0.996 47.6 -88.5-164.6 166.8 27.5 9.6 9.8 52 52 A D E -GH 36 66C 1 -16,-3.1 -16,-1.6 -2,-0.3 2,-1.0 -0.717 33.9-156.9 -79.4 123.3 25.0 7.7 12.0 53 53 A A E -GH 35 65C 0 12,-3.0 12,-1.6 -2,-0.6 2,-1.2 -0.831 10.5-169.0-100.8 95.4 24.8 9.4 15.3 54 54 A R E -GH 34 64C 1 -20,-2.3 -20,-1.8 -2,-1.0 -21,-0.4 -0.719 1.6-168.1 -95.0 100.4 23.6 6.5 17.4 55 55 A Y S S+ 0 0 4 -2,-1.2 -22,-2.7 8,-1.1 -1,-0.2 0.933 72.4 17.3 -56.1 -66.1 22.6 8.2 20.6 56 56 A E S S- 0 0 115 7,-0.4 2,-0.3 -24,-0.2 -1,-0.2 0.832 125.7 -1.6 -81.6 -35.8 22.1 5.4 23.1 57 57 A T - 0 0 39 6,-0.2 -23,-0.2 2,-0.2 5,-0.1 -0.971 61.9-112.4-153.0 163.2 23.8 2.2 21.7 58 58 A S S S+ 0 0 14 305,-0.3 4,-0.1 -2,-0.3 306,-0.1 0.731 75.8 119.0 -78.3 -13.5 25.7 0.8 18.7 59 59 A F > - 0 0 146 1,-0.1 3,-1.1 2,-0.1 -2,-0.2 -0.224 68.8-131.1 -55.6 130.7 22.9 -1.4 17.7 60 60 A D T 3 S+ 0 0 68 1,-0.3 2,-0.6 -6,-0.0 -1,-0.1 0.834 101.9 55.3 -40.1 -49.9 21.3 -0.9 14.3 61 61 A N T 3 S+ 0 0 40 57,-0.2 -1,-0.3 2,-0.1 2,-0.2 -0.206 91.3 90.1 -91.8 44.6 17.7 -0.9 15.6 62 62 A S S < S- 0 0 10 -3,-1.1 2,-0.7 -2,-0.6 30,-0.2 -0.530 93.9 -53.1-117.1-166.7 18.1 1.8 18.2 63 63 A F + 0 0 22 28,-0.5 -8,-1.1 -2,-0.2 -7,-0.4 -0.591 67.4 167.2 -73.1 106.9 17.6 5.6 18.1 64 64 A I E +Hi 54 94C 0 29,-1.0 31,-1.6 -2,-0.7 2,-0.3 -0.973 18.0 178.5-131.3 140.5 19.7 7.1 15.2 65 65 A E E -H 53 0C 0 -12,-1.6 -12,-3.0 -2,-0.3 2,-0.6 -0.965 37.4-105.1-132.7 151.4 20.0 10.5 13.4 66 66 A T E -HJ 52 84C 1 18,-0.6 18,-1.2 -2,-0.3 17,-0.5 -0.663 38.5-164.6 -80.4 111.2 22.4 11.6 10.5 67 67 A A E -H 51 0C 0 -16,-2.6 -16,-2.0 -2,-0.6 2,-0.3 -0.650 4.2-164.9 -97.6 148.6 25.1 13.9 11.8 68 68 A V E -HJ 50 81C 0 13,-1.7 13,-3.0 -2,-0.2 2,-0.3 -0.957 14.2-176.9-128.1 158.4 27.4 16.1 9.8 69 69 A K E -H 49 0C 21 -20,-1.5 -20,-1.5 -2,-0.3 11,-0.2 -0.862 20.5-178.5-146.1 102.3 30.6 18.0 10.5 70 70 A Y E -H 48 0C 16 9,-0.5 9,-1.9 -2,-0.3 2,-0.3 -0.595 4.7-160.0-104.4 171.0 31.8 20.0 7.6 71 71 A S E -H 47 0C 2 -24,-1.9 -24,-3.7 -2,-0.2 3,-0.3 -0.944 31.2-164.7-161.0 146.8 34.8 22.2 7.1 72 72 A V S S+ 0 0 48 -2,-0.3 76,-0.2 -26,-0.3 6,-0.1 0.189 89.0 59.3-102.7 7.4 36.5 24.9 5.2 73 73 A D S > S- 0 0 54 4,-0.4 3,-2.9 -26,-0.1 -1,-0.2 -0.231 110.2 -98.9-135.0 47.8 40.1 24.3 6.4 74 74 A D T 3 S- 0 0 49 -29,-0.4 -2,-0.1 -3,-0.3 -28,-0.1 0.782 92.4 -44.7 45.7 33.5 41.1 20.8 5.4 75 75 A G T 3 S+ 0 0 12 2,-0.4 -1,-0.3 -28,-0.1 3,-0.1 0.467 108.5 116.1 93.2 1.9 40.3 19.7 8.9 76 76 A A S < S+ 0 0 80 -3,-2.9 2,-0.2 1,-0.1 -2,-0.1 0.997 90.2 14.3 -57.9 -55.7 41.9 22.4 11.0 77 77 A T S S- 0 0 75 -4,-0.1 -4,-0.4 2,-0.0 -2,-0.4 -0.668 70.2-163.9-121.9 164.5 38.5 23.2 12.2 78 78 A W - 0 0 49 -2,-0.2 2,-0.3 -7,-0.1 -7,-0.2 -0.987 7.9-158.4-154.0 140.2 35.0 21.6 12.2 79 79 A N - 0 0 87 -9,-1.9 -9,-0.5 -2,-0.3 2,-0.4 -0.799 20.1-145.9-111.2 159.1 31.4 22.6 12.7 80 80 A T + 0 0 45 -2,-0.3 -11,-0.3 -11,-0.2 2,-0.2 -0.979 23.2 156.9-134.7 141.5 28.7 20.1 13.6 81 81 A Q E -J 68 0C 39 -13,-3.0 -13,-1.7 -2,-0.4 2,-0.4 -0.828 43.4-110.8-144.3-175.4 25.0 19.7 12.8 82 82 A I E - 0 0 26 -2,-0.2 -15,-0.2 -15,-0.2 -16,-0.1 -0.767 29.8-172.1-122.8 86.1 22.3 17.1 12.7 83 83 A A E + 0 0 11 -17,-0.5 2,-0.4 -2,-0.4 -16,-0.2 0.782 68.6 20.7 -52.8 -42.4 21.4 16.8 8.9 84 84 A I E -J 66 0C 5 -18,-1.2 -18,-0.6 11,-0.1 2,-0.4 -0.971 69.7-147.9-130.9 147.3 18.3 14.6 9.2 85 85 A K - 0 0 106 -2,-0.4 2,-0.1 -20,-0.1 -20,-0.1 -0.860 20.0-122.3-110.6 147.2 16.0 14.0 12.1 86 86 A N - 0 0 7 -2,-0.4 9,-0.1 7,-0.1 7,-0.1 -0.469 30.4-103.4 -81.2 163.6 14.2 10.8 12.7 87 87 A S - 0 0 59 27,-0.2 -1,-0.1 7,-0.1 28,-0.1 0.731 38.0-142.0 -52.1 -27.1 10.5 10.6 13.0 88 88 A R + 0 0 74 2,-0.1 -1,-0.1 1,-0.1 27,-0.1 0.792 53.7 142.5 63.7 27.2 10.8 10.3 16.8 89 89 A A - 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