==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 10-NOV-10 3PJQ . COMPND 2 MOLECULE: TRANS-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR P.OPPEZZO,M.BARAIBAR,G.OBAL,O.PRITSCH,P.M.ALZARI,A.BUSCHIAZZ . 626 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 414 66.1 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 38.7 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 . 3 0.5 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 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 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 10 1 6 5 7 2 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 . 3 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 71 0, 0.0 336,-0.2 0, 0.0 334,-0.1 0.000 360.0 360.0 360.0 102.7 -15.9 -3.3 -6.2 2 0 A S + 0 0 63 334,-0.6 335,-0.1 332,-0.4 333,-0.1 0.254 360.0 151.9-101.2 13.6 -14.6 -6.2 -4.2 3 1 A L - 0 0 34 333,-0.6 3,-0.1 1,-0.1 332,-0.1 -0.296 58.4-118.5 -50.0 113.8 -16.8 -6.1 -1.1 4 2 A A > - 0 0 8 1,-0.2 3,-2.0 2,-0.1 371,-0.3 0.084 25.5 -74.6 -74.6 165.7 -16.2 -9.8 -0.8 5 3 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.358 121.5 12.2 -52.2 124.1 -18.5 -12.8 -0.9 6 4 A G T 3 S+ 0 0 59 1,-0.5 2,-0.2 -3,-0.1 368,-0.1 0.243 102.7 112.8 90.7 -11.3 -20.5 -13.0 2.4 7 5 A S < + 0 0 16 -3,-2.0 -1,-0.5 367,-0.1 2,-0.3 -0.548 42.5 164.3 -79.8 154.6 -19.3 -9.6 3.4 8 6 A S E -A 372 0A 66 364,-1.2 364,-2.4 -2,-0.2 2,-0.3 -0.919 15.6-150.6-155.1-176.7 -22.1 -7.0 3.5 9 7 A R E -A 371 0A 70 -2,-0.3 2,-0.3 362,-0.3 362,-0.2 -0.998 10.2-149.7-159.9 166.6 -22.9 -3.5 4.8 10 8 A V E -A 370 0A 82 360,-2.5 360,-1.9 -2,-0.3 2,-1.0 -0.840 33.6-112.4-129.4 170.1 -25.3 -0.8 6.1 11 9 A E E + 0 0 64 -2,-0.3 358,-0.2 358,-0.2 3,-0.2 -0.817 40.9 174.6-104.0 87.7 -25.3 2.9 5.9 12 10 A L E S+ 0 0 19 -2,-1.0 2,-0.7 356,-0.3 357,-0.2 0.883 71.1 34.0 -65.7 -49.2 -24.7 3.7 9.6 13 11 A F E S-A 368 0A 0 355,-2.1 355,-1.5 23,-0.1 2,-0.6 -0.917 86.0-156.5-113.7 99.2 -24.4 7.4 9.6 14 12 A K >> - 0 0 92 -2,-0.7 4,-2.7 -3,-0.2 3,-1.5 -0.710 15.9-122.8 -90.1 116.1 -26.8 8.5 6.9 15 13 A R T 34 S+ 0 0 56 -2,-0.6 19,-0.2 1,-0.3 20,-0.2 -0.207 93.1 3.1 -53.4 140.1 -26.1 11.9 5.3 16 14 A Q T 34 S+ 0 0 116 17,-2.3 -1,-0.3 18,-0.3 18,-0.2 0.766 133.5 55.9 54.1 33.3 -29.0 14.3 5.6 17 15 A S T <4 S+ 0 0 68 -3,-1.5 -2,-0.2 16,-0.6 -1,-0.2 0.326 76.0 86.3-154.5 -62.1 -31.1 11.7 7.6 18 16 A S < - 0 0 17 -4,-2.7 15,-2.1 15,-0.2 -1,-0.4 -0.341 65.4-153.0 -58.5 128.2 -29.3 10.5 10.7 19 17 A K E -F 32 0B 116 13,-0.2 13,-0.2 -3,-0.1 11,-0.1 -0.668 9.2-163.2 -99.6 157.9 -30.0 13.0 13.6 20 18 A V E -F 31 0B 2 11,-1.6 11,-2.5 -2,-0.2 2,-1.3 -0.953 36.4 -95.2-133.6 161.3 -27.9 13.7 16.6 21 19 A P E -F 30 0B 30 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.603 47.0-162.6 -80.2 98.6 -28.6 15.4 20.0 22 20 A F E -F 29 0B 24 7,-3.4 7,-3.3 -2,-1.3 2,-0.4 -0.634 2.7-158.2 -85.1 128.0 -27.5 19.0 19.2 23 21 A E E +F 28 0B 81 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.932 22.8 149.6-115.6 135.6 -26.9 21.2 22.2 24 22 A K E > -F 27 0B 104 3,-2.1 3,-0.7 -2,-0.4 65,-0.0 -0.886 67.1 -3.0-164.4 136.4 -26.9 25.0 22.4 25 23 A D T 3 S- 0 0 154 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.793 128.6 -51.6 49.4 40.0 -27.7 27.6 25.2 26 24 A G T 3 S+ 0 0 78 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.721 117.5 106.1 78.8 23.9 -28.8 24.9 27.7 27 25 A K E < -F 24 0B 155 -3,-0.7 -3,-2.1 2,-0.0 2,-0.5 -0.997 54.8-153.4-141.1 124.4 -31.2 23.1 25.2 28 26 A V E +F 23 0B 91 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.890 17.9 178.1-101.7 124.2 -30.7 19.8 23.4 29 27 A T E -F 22 0B 75 -7,-3.3 -7,-3.4 -2,-0.5 2,-0.7 -0.968 35.5-114.7-124.3 143.9 -32.5 19.2 20.1 30 28 A E E -F 21 0B 114 -2,-0.3 2,-0.4 -9,-0.2 -11,-0.0 -0.656 43.5-168.1 -69.1 111.6 -32.5 16.2 17.6 31 29 A R E -F 20 0B 66 -11,-2.5 -11,-1.6 -2,-0.7 2,-0.1 -0.909 23.5-124.2-116.2 131.2 -30.8 17.7 14.4 32 30 A V E -F 19 0B 76 -2,-0.4 2,-0.4 -13,-0.2 -13,-0.2 -0.468 34.0-138.7 -68.1 136.5 -30.6 16.2 10.9 33 31 A V - 0 0 0 -15,-2.1 -17,-2.3 -19,-0.3 -16,-0.6 -0.842 10.4-152.3-103.7 134.7 -26.9 16.1 10.0 34 32 A H S S- 0 0 37 22,-1.0 2,-0.3 -2,-0.4 -18,-0.3 0.977 74.7 -1.1 -60.9 -58.6 -25.5 17.0 6.5 35 33 A S E -G 55 0C 0 20,-1.9 20,-2.7 23,-0.2 2,-0.5 -0.983 54.7-150.6-144.1 140.4 -22.3 14.9 6.3 36 34 A F E +G 54 0C 1 330,-1.8 2,-0.3 -2,-0.3 18,-0.2 -0.976 32.7 160.8-114.1 127.0 -20.5 12.5 8.6 37 35 A R E +G 53 0C 11 16,-1.2 16,-3.6 -2,-0.5 331,-0.1 -0.875 38.7 47.6-137.6 171.3 -16.7 12.3 8.1 38 36 A L E - 0 0 3 -2,-0.3 144,-0.2 14,-0.2 -1,-0.1 0.933 70.0-154.3 63.2 51.9 -13.5 11.2 9.8 39 37 A P E + 0 0 0 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.359 18.8 179.0 -62.1 134.5 -14.5 7.7 10.9 40 38 A A E -G 51 0C 1 11,-2.0 11,-3.5 142,-0.1 2,-0.5 -0.976 7.5-172.5-137.6 114.2 -12.7 6.2 13.9 41 39 A L E +G 50 0C 3 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.939 13.6 163.4-123.4 115.1 -14.0 2.7 14.9 42 40 A V E -G 49 0C 9 7,-2.8 7,-2.4 -2,-0.5 2,-0.6 -0.842 36.9-122.1-131.7 169.5 -12.9 1.0 18.1 43 41 A N E -G 48 0C 49 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.941 20.9-175.8-104.8 117.0 -13.4 -1.7 20.7 44 42 A V E > S-G 47 0C 0 3,-3.1 3,-1.8 -2,-0.6 62,-0.1 -0.876 76.0 -47.2-109.4 97.7 -13.9 -0.7 24.3 45 43 A D T 3 S- 0 0 101 -2,-0.7 -1,-0.1 1,-0.3 3,-0.1 0.860 123.5 -37.1 58.2 37.7 -14.2 -3.8 26.5 46 44 A G T 3 S+ 0 0 30 1,-0.2 2,-0.7 28,-0.0 -1,-0.3 0.521 113.9 118.2 81.6 5.7 -16.8 -5.3 24.0 47 45 A V E < -G 44 0C 2 -3,-1.8 -3,-3.1 27,-0.1 2,-0.8 -0.922 60.1-143.0-106.0 114.9 -18.5 -2.0 23.2 48 46 A M E -GH 43 72C 0 24,-1.7 24,-2.5 -2,-0.7 2,-0.5 -0.681 22.7-169.0 -68.2 104.4 -18.1 -1.1 19.5 49 47 A V E -GH 42 71C 0 -7,-2.4 -7,-2.8 -2,-0.8 2,-0.6 -0.889 8.8-164.5 -99.1 131.6 -17.7 2.7 19.5 50 48 A A E -GH 41 70C 0 20,-3.3 20,-2.8 -2,-0.5 2,-0.3 -0.947 8.6-172.1-117.4 118.0 -17.9 4.6 16.2 51 49 A I E +GH 40 69C 0 -11,-3.5 -11,-2.0 -2,-0.6 2,-0.3 -0.861 17.4 141.6-110.7 147.3 -16.5 8.2 16.3 52 50 A A E - H 0 68C 0 16,-1.7 16,-1.7 -2,-0.3 2,-0.3 -0.959 50.9 -81.7-165.6 166.4 -16.8 10.8 13.5 53 51 A D E -GH 37 67C 0 -16,-3.6 -16,-1.2 -2,-0.3 2,-0.7 -0.699 29.3-148.2 -77.8 139.6 -17.4 14.5 12.6 54 52 A A E -GH 36 66C 0 12,-3.0 12,-1.5 -2,-0.3 2,-1.2 -0.942 14.8-169.0-101.9 101.8 -21.0 15.6 12.6 55 53 A R E -GH 35 65C 6 -20,-2.7 -20,-1.9 -2,-0.7 -21,-0.3 -0.751 6.6-172.4 -94.8 94.6 -20.8 18.2 9.8 56 54 A Y + 0 0 8 8,-1.5 -22,-1.0 -2,-1.2 -1,-0.2 0.771 69.4 20.4 -60.5 -47.1 -24.2 19.8 10.4 57 55 A E S S- 0 0 104 7,-0.4 2,-0.3 1,-0.4 -1,-0.2 0.628 128.1 -11.9-103.0 -22.2 -24.7 22.2 7.5 58 56 A T - 0 0 53 6,-0.2 -1,-0.4 2,-0.2 -23,-0.2 -0.970 61.9-109.0-175.8 154.4 -22.3 21.2 4.8 59 57 A S S S+ 0 0 15 305,-0.4 4,-0.1 -2,-0.3 306,-0.1 0.488 73.1 129.1 -80.6 -1.8 -19.3 18.9 4.2 60 58 A F - 0 0 76 1,-0.1 3,-0.4 2,-0.1 -2,-0.2 -0.333 64.2-133.2 -51.5 124.8 -17.0 22.0 4.0 61 59 A D S S+ 0 0 64 1,-0.2 2,-1.3 58,-0.0 -1,-0.1 0.876 102.5 57.8 -43.9 -47.4 -14.1 21.4 6.4 62 60 A N S S+ 0 0 9 57,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.465 91.7 93.0 -89.2 61.3 -14.5 25.0 7.8 63 61 A S S S- 0 0 4 -2,-1.3 2,-0.4 -3,-0.4 30,-0.2 -0.838 89.9 -50.9-139.5-177.3 -18.1 24.7 8.9 64 62 A L + 0 0 10 28,-0.6 -8,-1.5 -2,-0.3 -7,-0.4 -0.371 64.5 171.8 -68.0 110.4 -20.1 23.9 12.0 65 63 A I E +Hi 55 95C 0 29,-1.5 31,-1.5 -2,-0.4 22,-0.3 -0.987 18.5 178.5-134.0 127.1 -18.8 20.5 13.4 66 64 A D E -H 54 0C 0 -12,-1.5 -12,-3.0 -2,-0.4 2,-0.7 -0.813 38.2-110.8-111.1 162.0 -19.4 18.5 16.6 67 65 A T E -HJ 53 85C 0 18,-3.1 17,-2.1 -2,-0.3 18,-1.7 -0.867 38.0-164.1 -96.4 112.2 -17.8 15.1 17.4 68 66 A V E -HJ 52 83C 0 -16,-1.7 -16,-1.7 -2,-0.7 2,-0.4 -0.703 5.4-164.9 -91.7 150.6 -20.5 12.4 17.3 69 67 A A E -HJ 51 82C 0 13,-2.7 13,-2.2 -2,-0.3 2,-0.4 -0.999 5.9-167.7-129.4 148.1 -20.2 8.9 18.7 70 68 A K E -HJ 50 81C 20 -20,-2.8 -20,-3.3 -2,-0.4 2,-0.4 -0.985 12.1-166.8-127.3 136.7 -22.4 5.8 18.1 71 69 A Y E -HJ 49 80C 23 9,-2.3 9,-2.5 -2,-0.4 2,-0.4 -0.982 7.7-171.1-137.2 140.2 -22.0 2.8 20.3 72 70 A S E -H 48 0C 2 -24,-2.5 -24,-1.7 -2,-0.4 3,-0.3 -0.929 16.6-168.9-126.0 137.4 -23.3 -0.8 20.0 73 71 A V S S+ 0 0 43 -2,-0.4 6,-0.1 5,-0.4 76,-0.1 0.215 88.2 58.2-107.5 13.9 -23.2 -3.7 22.6 74 72 A D S S- 0 0 60 4,-0.4 -1,-0.1 -26,-0.1 3,-0.1 -0.104 124.4 -87.5-132.8 31.9 -24.3 -6.3 20.0 75 73 A D S S- 0 0 45 -29,-0.3 -2,-0.1 -3,-0.3 -28,-0.1 0.795 91.4 -46.2 70.1 33.8 -21.5 -6.0 17.4 76 74 A G S S+ 0 0 4 2,-0.3 -1,-0.2 -28,-0.1 3,-0.1 0.825 105.1 116.0 76.4 36.6 -23.3 -3.2 15.5 77 75 A E S S+ 0 0 144 1,-0.4 2,-0.3 -3,-0.1 -2,-0.1 0.846 88.3 14.0 -82.7 -73.1 -26.8 -4.5 15.2 78 76 A T S S- 0 0 93 -4,-0.0 -4,-0.4 0, 0.0 -1,-0.4 -0.807 78.2-164.4 -95.1 149.5 -28.5 -1.7 17.2 79 77 A W - 0 0 41 -2,-0.3 2,-0.3 -7,-0.1 -7,-0.2 -0.968 15.4-142.9-132.4 148.8 -26.6 1.6 18.2 80 78 A E E -J 71 0C 110 -9,-2.5 -9,-2.3 -2,-0.3 2,-0.4 -0.762 23.8-147.0 -98.5 150.3 -27.1 4.5 20.6 81 79 A T E +J 70 0C 46 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.957 25.9 152.3-120.4 140.2 -26.1 8.0 19.4 82 80 A Q E -J 69 0C 32 -13,-2.2 -13,-2.7 -2,-0.4 2,-0.6 -0.947 47.5-103.6-148.6 170.6 -24.7 10.9 21.3 83 81 A I E -J 68 0C 30 -2,-0.3 -15,-0.3 -15,-0.2 3,-0.1 -0.902 29.8-168.2 -91.8 119.0 -22.5 14.0 20.7 84 82 A A E S+ 0 0 8 -17,-2.1 2,-0.4 -2,-0.6 -16,-0.2 0.954 70.4 7.3 -72.8 -53.3 -19.1 13.1 22.1 85 83 A I E -J 67 0C 4 -18,-1.7 -18,-3.1 11,-0.1 2,-0.4 -0.997 66.8-151.9-132.6 137.8 -17.6 16.7 22.0 86 84 A K - 0 0 94 -2,-0.4 -20,-0.1 -20,-0.2 9,-0.1 -0.894 19.4-122.5-109.9 140.6 -19.2 20.1 21.2 87 85 A N - 0 0 5 -2,-0.4 9,-0.1 -22,-0.3 29,-0.1 -0.065 40.4 -87.3 -63.2-179.2 -17.4 23.1 19.7 88 86 A S - 0 0 55 27,-0.3 -1,-0.1 7,-0.2 28,-0.1 0.541 41.9-136.5 -68.0 -17.1 -17.2 26.5 21.3 89 87 A R + 0 0 50 2,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.845 62.3 135.2 57.1 34.2 -20.4 27.7 19.8 90 88 A A - 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