==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-JUN-08 3DKZ . COMPND 2 MOLECULE: THIOESTERASE SUPERFAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PARAPERTUSSIS; . AUTHOR S.M.VOROBIEV,M.SU,J.SEETHARAMAN,D.WANG,C.CICCOSANTI, . 249 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 39.4 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.4 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 . 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 . 16 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 0 0 1 1 2 0 1 5 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 . 0 0 0 0 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 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 39 A T 0 0 100 0, 0.0 2,-0.7 0, 0.0 7,-0.5 0.000 360.0 360.0 360.0 -47.4 32.7 57.0 39.8 2 40 A D B -A 7 0A 116 5,-0.1 2,-0.7 1,-0.1 5,-0.2 -0.502 360.0-176.7 -64.9 109.9 31.6 55.3 36.6 3 41 A F - 0 0 1 3,-2.3 -1,-0.1 -2,-0.7 14,-0.0 -0.772 69.1 -55.8-113.6 83.1 30.1 52.1 38.0 4 42 A F S S- 0 0 38 -2,-0.7 3,-0.1 1,-0.2 -2,-0.1 0.786 123.9 -25.5 53.9 34.3 29.1 50.2 34.9 5 43 A G S S+ 0 0 54 1,-0.2 2,-0.3 57,-0.0 -1,-0.2 0.616 126.7 64.8 108.8 15.8 27.0 53.0 33.6 6 44 A L S S- 0 0 70 -5,-0.2 -3,-2.3 2,-0.0 2,-0.5 -0.982 71.7-116.1-165.0 152.7 26.0 55.0 36.7 7 45 A T B -A 2 0A 91 -2,-0.3 -5,-0.1 -5,-0.2 3,-0.1 -0.825 23.4-172.1 -97.7 130.2 27.3 57.1 39.6 8 46 A I > - 0 0 45 -7,-0.5 4,-2.7 -2,-0.5 3,-0.5 -0.873 10.1-160.7-124.2 94.4 26.8 55.7 43.1 9 47 A P H > S+ 0 0 98 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.719 92.2 48.6 -45.7 -30.5 27.7 58.3 45.8 10 48 A F H > S+ 0 0 111 2,-0.2 4,-1.1 1,-0.1 3,-0.1 0.901 111.7 47.1 -81.0 -41.8 28.1 55.6 48.4 11 49 A X H >>>S+ 0 0 11 -3,-0.5 5,-1.0 1,-0.2 3,-0.8 0.926 109.1 54.2 -63.8 -43.6 30.3 53.3 46.3 12 50 A Q H ><5S+ 0 0 110 -4,-2.7 3,-0.5 1,-0.3 -1,-0.2 0.817 106.8 55.6 -58.2 -29.4 32.5 56.2 45.3 13 51 A L H 3<5S+ 0 0 105 -4,-0.6 -1,-0.3 -5,-0.3 -2,-0.2 0.785 100.8 55.8 -74.5 -30.1 32.8 56.8 49.0 14 52 A L H <<5S- 0 0 8 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.557 108.3-124.3 -79.3 -9.1 34.1 53.2 49.7 15 53 A G T <<5 + 0 0 26 -4,-0.7 2,-0.3 -3,-0.5 -3,-0.2 0.964 53.1 161.0 64.3 50.6 36.9 53.7 47.2 16 54 A V < - 0 0 10 -5,-1.0 -1,-0.2 14,-0.2 14,-0.2 -0.820 30.0-143.2-106.5 147.0 35.9 50.7 45.2 17 55 A V E -B 29 0B 65 12,-2.7 12,-2.1 -2,-0.3 2,-0.3 -0.935 9.9-133.5-117.4 124.7 37.0 50.0 41.6 18 56 A P E +B 28 0B 41 0, 0.0 10,-0.3 0, 0.0 3,-0.1 -0.562 27.1 172.8 -71.9 127.7 34.8 48.4 38.8 19 57 A E E - 0 0 78 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.645 56.0 -16.2-112.9 -20.0 36.8 45.8 37.0 20 58 A H E +B 27 0B 63 7,-1.7 7,-2.4 0, 0.0 -1,-0.4 -0.929 45.3 178.4 179.9 155.5 34.3 44.0 34.6 21 59 A S E +B 26 0B 29 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.763 39.1 85.7-170.2 119.5 30.7 43.4 33.8 22 60 A G E > +B 25 0B 10 3,-2.1 3,-1.1 -2,-0.2 41,-0.1 -0.733 64.1 42.7 156.7 155.2 29.2 41.4 31.0 23 61 A N T 3 S- 0 0 149 1,-0.2 3,-0.1 -2,-0.2 36,-0.1 0.850 126.9 -55.8 55.6 39.1 28.2 37.9 29.9 24 62 A G T 3 S+ 0 0 13 1,-0.2 68,-2.5 35,-0.2 2,-0.3 0.666 119.6 84.9 72.3 17.7 26.6 37.1 33.2 25 63 A T E < -BC 22 91B 53 -3,-1.1 -3,-2.1 66,-0.2 2,-0.3 -0.893 51.7-167.8-140.7 170.7 29.6 37.8 35.4 26 64 A A E -BC 21 90B 4 64,-1.7 64,-1.7 -2,-0.3 2,-0.4 -0.993 6.7-155.4-159.4 157.5 31.2 40.8 37.1 27 65 A R E +BC 20 89B 74 -7,-2.4 -8,-2.8 -2,-0.3 -7,-1.7 -1.000 14.7 167.1-141.2 141.2 34.4 41.9 38.8 28 66 A T E -BC 18 88B 0 60,-2.5 60,-3.3 -2,-0.4 2,-0.4 -0.939 19.5-141.3-145.3 164.0 35.1 44.7 41.3 29 67 A R E -BC 17 87B 91 -12,-2.1 -12,-2.7 -2,-0.3 58,-0.2 -0.993 3.0-155.4-138.2 136.2 38.1 45.5 43.6 30 68 A L E - C 0 86B 2 56,-3.2 56,-1.2 -2,-0.4 -14,-0.2 -0.766 15.6-153.9-112.0 89.7 38.3 46.9 47.2 31 69 A P - 0 0 41 0, 0.0 54,-0.1 0, 0.0 53,-0.1 -0.355 34.6 -97.5 -60.6 135.0 41.6 48.7 47.8 32 70 A A + 0 0 53 2,-0.0 2,-0.3 51,-0.0 53,-0.1 -0.167 52.0 164.1 -55.3 143.9 42.6 48.6 51.4 33 71 A R - 0 0 86 51,-0.1 51,-0.1 -3,-0.1 -19,-0.0 -0.955 43.0-132.4-154.8 160.7 41.8 51.7 53.6 34 72 A A S > S+ 0 0 79 -2,-0.3 3,-1.0 1,-0.2 7,-0.1 0.620 104.9 67.0 -93.3 -16.3 41.6 52.4 57.3 35 73 A D T 3 S+ 0 0 132 1,-0.2 -1,-0.2 -21,-0.0 -3,-0.0 0.775 100.5 54.3 -69.3 -28.4 38.2 54.1 56.9 36 74 A L T 3 S+ 0 0 11 -22,-0.1 8,-1.8 7,-0.0 -1,-0.2 0.240 87.9 112.7 -94.7 14.0 36.9 50.7 55.9 37 75 A V B < -G 43 0C 56 -3,-1.0 6,-0.3 6,-0.3 5,-0.2 -0.497 56.3-130.0 -98.5 160.8 38.0 48.6 58.9 38 76 A N - 0 0 62 4,-5.3 -1,-0.1 -2,-0.2 3,-0.1 0.161 40.1 -98.7 -77.2-162.4 36.4 46.7 61.8 39 77 A S S S+ 0 0 113 1,-0.2 -1,-0.1 4,-0.1 4,-0.1 0.649 125.7 59.8 -96.2 -23.5 37.4 47.1 65.5 40 78 A R S S- 0 0 194 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.235 123.8-109.1 -85.1 13.0 39.4 43.9 65.1 41 79 A G S S+ 0 0 48 1,-0.3 3,-0.1 -3,-0.1 -2,-0.1 0.207 83.5 124.2 80.2 -18.2 41.3 45.8 62.4 42 80 A D S S- 0 0 25 -5,-0.2 -4,-5.3 1,-0.1 2,-0.3 -0.240 79.1 -83.9 -70.6 161.5 39.7 43.6 59.8 43 81 A I B -G 37 0C 12 39,-3.2 39,-0.5 -6,-0.3 -6,-0.3 -0.533 57.9-105.1 -67.7 128.2 37.7 45.0 56.9 44 82 A H >> - 0 0 95 -8,-1.8 3,-1.8 -2,-0.3 4,-1.4 -0.340 18.6-129.9 -59.8 128.9 34.2 45.5 58.2 45 83 A G H 3> S+ 0 0 22 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.706 109.8 60.2 -51.4 -23.8 31.7 42.9 57.0 46 84 A G H 3> S+ 0 0 26 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.859 99.2 55.2 -73.3 -35.5 29.4 45.7 56.0 47 85 A T H <> S+ 0 0 12 -3,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.903 109.9 49.7 -61.2 -37.8 32.1 47.0 53.7 48 86 A L H X S+ 0 0 6 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.943 110.2 45.4 -65.7 -52.3 32.0 43.5 52.2 49 87 A X H X S+ 0 0 73 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.845 111.1 56.5 -61.9 -33.5 28.2 43.3 51.7 50 88 A S H X S+ 0 0 27 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.943 113.2 38.2 -64.7 -47.1 28.2 46.8 50.2 51 89 A V H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.846 117.2 52.4 -73.5 -31.2 30.7 45.9 47.5 52 90 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.867 108.5 50.5 -71.3 -34.9 29.1 42.5 47.1 53 91 A D H X S+ 0 0 60 -4,-2.8 4,-1.7 2,-0.2 3,-0.2 0.968 111.5 48.4 -64.5 -52.2 25.7 44.1 46.6 54 92 A F H X S+ 0 0 23 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.925 116.0 43.1 -50.4 -52.4 27.1 46.4 44.0 55 93 A T H X S+ 0 0 0 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.728 106.3 59.2 -72.3 -26.4 28.9 43.6 42.2 56 94 A L H >< S+ 0 0 0 -4,-1.9 3,-0.7 -3,-0.2 4,-0.2 0.923 107.8 46.8 -70.2 -42.2 26.0 41.0 42.3 57 95 A G H >X S+ 0 0 4 -4,-1.7 3,-2.2 1,-0.2 4,-1.9 0.892 103.4 63.8 -65.3 -37.6 23.7 43.4 40.4 58 96 A A H 3< S+ 0 0 4 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.774 91.0 65.0 -57.5 -28.8 26.4 44.2 37.9 59 97 A A T << S+ 0 0 1 -4,-0.8 33,-0.3 -3,-0.7 -1,-0.3 0.611 109.3 40.8 -71.1 -10.8 26.4 40.5 36.7 60 98 A I T X4 S+ 0 0 0 -3,-2.2 2,-1.1 -4,-0.2 3,-1.1 0.848 115.1 45.7 -98.8 -57.5 22.9 41.1 35.5 61 99 A R T 3< S+ 0 0 21 -4,-1.9 -2,-0.1 1,-0.2 -1,-0.1 -0.218 95.9 71.9 -88.2 50.7 23.0 44.6 34.0 62 100 A G T 3 S+ 0 0 24 -2,-1.1 -1,-0.2 -3,-0.2 -3,-0.1 0.464 95.8 52.7-123.7 -31.5 26.2 44.3 31.9 63 101 A D S < S+ 0 0 73 -3,-1.1 -2,-0.2 1,-0.3 -4,-0.1 0.596 135.2 12.7 -77.7 -13.7 24.4 42.0 29.5 64 102 A T > + 0 0 52 -4,-0.3 3,-1.8 3,-0.1 -1,-0.3 -0.475 54.2 177.6-167.1 90.6 22.1 45.0 29.5 65 103 A P T 3 S+ 0 0 91 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.434 83.4 79.6 -71.6 5.3 22.8 48.5 31.0 66 104 A E T 3 S+ 0 0 84 2,-0.1 2,-0.2 -3,-0.0 -5,-0.1 0.722 85.3 70.8 -82.1 -23.8 19.3 49.1 29.6 67 105 A V S < S- 0 0 23 -3,-1.8 2,-0.4 -7,-0.1 58,-0.1 -0.522 74.3-130.9 -98.6 160.6 17.6 47.4 32.6 68 106 A G - 0 0 26 56,-0.3 56,-3.0 -2,-0.2 2,-0.4 -0.850 17.8-164.6-108.1 144.3 17.2 48.3 36.2 69 107 A V E -D 123 0B 36 -2,-0.4 2,-0.4 54,-0.3 54,-0.2 -0.996 4.3-173.2-131.4 130.0 18.0 45.9 39.0 70 108 A A E -D 122 0B 43 52,-2.9 52,-3.9 -2,-0.4 2,-0.3 -0.967 29.5-117.6-120.9 136.9 16.9 46.2 42.6 71 109 A T E -D 121 0B 57 -2,-0.4 50,-0.3 50,-0.2 3,-0.1 -0.581 28.2-179.6 -73.3 131.4 18.0 43.9 45.4 72 110 A I E - 0 0 29 48,-3.2 2,-0.3 1,-0.4 -1,-0.2 0.868 67.4 -17.4 -93.5 -57.5 15.2 41.9 46.9 73 111 A D E -D 120 0B 39 47,-0.8 47,-2.6 2,-0.0 -1,-0.4 -0.982 60.2-161.3-148.6 154.6 17.1 39.9 49.5 74 112 A X E -D 119 0B 57 -2,-0.3 2,-0.5 45,-0.2 45,-0.2 -0.998 5.2-158.9-145.1 139.3 20.7 38.9 50.1 75 113 A N E -D 118 0B 69 43,-2.8 43,-2.4 -2,-0.3 2,-0.4 -0.966 13.6-170.3-118.9 126.3 22.5 36.2 52.1 76 114 A T E -D 117 0B 22 -2,-0.5 2,-0.4 41,-0.2 41,-0.2 -0.971 8.1-159.1-125.9 130.5 26.1 36.7 53.1 77 115 A S E -D 116 0B 51 39,-3.4 39,-1.4 -2,-0.4 2,-0.7 -0.867 9.6-148.3-105.7 137.1 28.5 34.1 54.7 78 116 A F E +D 115 0B 114 -2,-0.4 37,-0.2 37,-0.2 36,-0.1 -0.906 29.8 156.4-110.7 107.0 31.6 35.2 56.6 79 117 A X + 0 0 99 35,-2.0 36,-0.2 -2,-0.7 35,-0.2 0.831 62.2 11.3 -97.6 -39.9 34.4 32.7 56.3 80 118 A S S S- 0 0 48 34,-2.1 -1,-0.3 32,-0.1 0, 0.0 -1.000 81.8 -96.3-146.8 141.1 37.7 34.6 56.9 81 119 A P - 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