==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-MAY-09 3HM0 . COMPND 2 MOLECULE: PROBABLE THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BARTONELLA HENSELAE; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASES . 486 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21584.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 379 78.0 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 . 201 41.4 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 . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 . 44 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 0 0 0 0 0 0 0 0 2 0 0 2 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 . 10 0 0 0 2 4 0 2 2 5 3 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 0 0 0 0 0 0 2 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 13 A N 0 0 144 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 83.2 64.1 48.0 17.5 2 14 A A - 0 0 78 1,-0.1 2,-0.6 81,-0.0 80,-0.0 -0.226 360.0-107.6 -76.3 159.6 60.6 48.6 19.0 3 15 A F - 0 0 60 80,-0.1 2,-0.3 78,-0.0 80,-0.2 -0.805 32.3-131.7 -82.8 122.4 57.2 47.4 17.8 4 16 A H E -A 82 0A 64 78,-3.0 78,-1.9 -2,-0.6 2,-0.4 -0.590 22.7-140.0 -73.3 137.7 55.1 50.3 16.4 5 17 A D E +A 81 0A 100 -2,-0.3 2,-0.3 76,-0.2 76,-0.2 -0.870 25.8 169.2-106.8 131.9 51.6 50.3 17.8 6 18 A F E -A 80 0A 63 74,-1.6 74,-3.0 -2,-0.4 2,-0.3 -0.993 17.2-149.2-140.6 135.6 48.4 51.0 15.8 7 19 A Q E +A 79 0A 109 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.769 15.8 172.7-105.2 145.0 44.8 50.6 16.8 8 20 A A E -A 78 0A 8 70,-1.6 70,-3.5 -2,-0.3 2,-0.2 -0.986 24.0-131.2-145.2 147.5 41.7 49.8 14.7 9 21 A R E -A 77 0A 65 -2,-0.3 2,-0.6 68,-0.2 68,-0.2 -0.608 22.4-120.9 -90.6 152.4 38.1 49.0 15.6 10 22 A V - 0 0 1 66,-1.8 65,-2.0 -2,-0.2 2,-0.2 -0.876 34.2-177.5 -98.2 126.5 36.1 46.1 14.2 11 23 A Y > - 0 0 9 -2,-0.6 3,-1.6 63,-0.2 4,-0.5 -0.576 45.6 -89.5-113.3 175.8 33.0 47.1 12.3 12 24 A V G > S+ 0 0 29 1,-0.3 3,-1.7 -2,-0.2 255,-0.4 0.876 123.0 63.0 -55.6 -38.9 30.2 45.0 10.6 13 25 A A G 3 S+ 0 0 12 1,-0.3 -1,-0.3 391,-0.1 9,-0.1 0.779 98.5 56.0 -54.1 -30.8 32.2 45.1 7.3 14 26 A D G < S+ 0 0 2 -3,-1.6 8,-3.0 7,-0.1 -1,-0.3 0.654 97.3 82.9 -82.1 -11.7 35.1 43.1 9.0 15 27 A T B < -L 21 0B 3 -3,-1.7 6,-0.2 -4,-0.5 2,-0.2 -0.375 57.9-154.1 -99.4 162.7 32.9 40.2 10.1 16 28 A D > - 0 0 17 4,-2.2 3,-2.1 250,-0.2 250,-0.2 -0.735 42.7 -85.7-123.6-179.7 31.5 37.0 8.5 17 29 A F T 3 S+ 0 0 38 245,-0.4 249,-0.1 1,-0.3 246,-0.0 0.681 118.3 70.6 -61.4 -13.7 28.6 34.7 9.0 18 30 A S T 3 S- 0 0 18 2,-0.2 -1,-0.3 244,-0.1 3,-0.1 0.455 117.5-106.9 -84.2 0.5 30.5 32.8 11.7 19 31 A G S < S+ 0 0 27 -3,-2.1 55,-0.5 1,-0.3 2,-0.2 0.333 87.0 69.5 101.3 -5.4 30.2 35.8 14.0 20 32 A V S S- 0 0 24 53,-0.1 -4,-2.2 1,-0.1 -1,-0.3 -0.670 94.2 -45.6-138.6-175.4 33.7 37.1 14.0 21 33 A V B -L 15 0B 6 51,-2.0 -6,-0.3 -6,-0.2 51,-0.1 -0.340 60.6-115.4 -63.9 129.4 36.3 38.9 11.8 22 34 A Y >> - 0 0 5 -8,-3.0 3,-0.9 1,-0.1 4,-0.8 -0.340 26.6-118.9 -61.7 146.5 36.6 37.3 8.3 23 35 A H T >4 S+ 0 0 18 1,-0.3 3,-0.7 2,-0.2 4,-0.5 0.872 110.2 51.6 -64.3 -38.5 40.1 35.8 7.9 24 36 A A T >> S+ 0 0 4 1,-0.2 3,-0.6 2,-0.2 4,-0.6 0.721 97.1 68.0 -70.7 -21.2 41.1 38.0 4.9 25 37 A R H X> S+ 0 0 19 -3,-0.9 4,-2.0 1,-0.2 3,-0.9 0.837 87.6 66.7 -69.8 -28.9 40.2 41.2 6.8 26 38 A Y H S+ 0 0 0 -3,-0.6 4,-1.8 -4,-0.5 -1,-0.3 0.788 103.1 52.9 -67.3 -28.3 45.4 41.1 6.2 28 40 A E H X S+ 0 0 25 -4,-2.6 4,-2.3 1,-0.3 3,-0.9 0.864 113.6 45.4 -58.8 -40.1 56.0 53.7 6.5 39 51 A R H 3< S+ 0 0 54 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.822 100.6 68.6 -73.2 -30.1 54.4 57.0 7.2 40 52 A D T 3< S+ 0 0 101 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.607 114.3 30.3 -60.5 -13.3 55.9 57.1 10.7 41 53 A T T <4 S- 0 0 103 -3,-0.9 -2,-0.2 -4,-0.4 -1,-0.2 0.738 120.1 -95.4-117.1 -49.8 59.2 57.5 8.9 42 54 A G S < S+ 0 0 48 -4,-2.3 2,-1.6 -5,-0.2 -3,-0.1 0.052 87.2 95.1 162.7 -44.6 58.5 59.4 5.6 43 55 A F - 0 0 35 -5,-0.4 -4,-0.1 4,-0.1 -3,-0.1 -0.512 51.6-178.2 -88.3 79.2 58.0 57.4 2.4 44 56 A N > - 0 0 41 -2,-1.6 4,-2.1 -5,-0.1 5,-0.2 -0.041 42.4-100.3 -68.6 175.7 54.2 57.0 2.0 45 57 A N H > S+ 0 0 13 1,-0.2 4,-1.8 2,-0.2 12,-0.2 0.822 122.6 52.9 -69.8 -31.4 52.5 55.1 -0.8 46 58 A T H > S+ 0 0 62 2,-0.2 4,-1.3 3,-0.2 -1,-0.2 0.868 108.4 50.9 -67.3 -39.5 51.6 58.4 -2.7 47 59 A L H >>>S+ 0 0 79 2,-0.2 4,-0.7 1,-0.2 5,-0.6 0.966 114.1 42.3 -65.4 -52.9 55.3 59.5 -2.5 48 60 A L H 3<5S+ 0 0 3 -4,-2.1 9,-2.4 1,-0.2 3,-0.4 0.859 118.8 46.6 -57.1 -39.2 56.6 56.2 -4.0 49 61 A A H 3<5S+ 0 0 16 -4,-1.8 -1,-0.2 7,-0.3 -2,-0.2 0.673 96.0 76.1 -78.3 -19.0 53.8 56.1 -6.5 50 62 A S H <<5S- 0 0 69 -4,-1.3 -1,-0.2 -3,-0.5 6,-0.2 0.847 102.5-117.0 -66.4 -35.7 54.1 59.7 -7.6 51 63 A G T ><5S+ 0 0 25 -4,-0.7 3,-2.7 4,-0.4 -3,-0.1 0.245 75.1 129.5 112.9 -7.2 57.2 59.3 -9.7 52 64 A V T 3 < + 0 0 96 -5,-0.6 -4,-0.1 1,-0.3 4,-0.1 0.765 68.4 57.2 -51.1 -34.8 59.4 61.6 -7.5 53 65 A E T 3 S- 0 0 102 2,-0.4 -1,-0.3 -6,-0.3 3,-0.1 0.471 132.4 -87.7 -78.2 -3.1 62.2 59.0 -7.3 54 66 A G S < S+ 0 0 71 -3,-2.7 2,-0.3 1,-0.1 -2,-0.1 -0.140 108.6 29.5 119.8 -39.5 62.5 58.8 -11.1 55 67 A E S S- 0 0 59 -7,-0.1 -2,-0.4 62,-0.0 -4,-0.4 -0.939 95.8 -88.4-139.2 165.0 59.8 56.2 -11.7 56 68 A K - 0 0 85 -2,-0.3 61,-0.8 -6,-0.2 2,-0.4 -0.531 47.2-165.2 -75.4 141.9 56.6 55.1 -9.9 57 69 A L E -B 116 0A 14 -9,-2.4 2,-0.4 -2,-0.2 59,-0.2 -0.981 10.6-173.7-138.1 140.7 57.2 52.5 -7.2 58 70 A F E -B 115 0A 23 57,-3.1 57,-3.2 -2,-0.4 2,-0.1 -0.991 24.3-122.7-137.2 140.3 55.0 50.2 -5.2 59 71 A F E -B 114 0A 52 -2,-0.4 2,-0.3 55,-0.2 55,-0.2 -0.460 30.3-166.0 -70.0 151.8 55.4 47.8 -2.4 60 72 A V E -B 113 0A 36 53,-2.2 53,-3.0 -2,-0.1 2,-0.5 -0.981 22.3-126.2-144.5 132.7 54.4 44.2 -3.0 61 73 A V E +B 112 0A 12 -2,-0.3 51,-0.2 51,-0.2 3,-0.1 -0.691 29.0 175.3 -72.9 123.6 53.9 41.3 -0.7 62 74 A R E + 0 0 48 49,-3.6 129,-2.5 -2,-0.5 2,-0.3 0.815 66.1 2.1 -97.2 -44.8 56.0 38.5 -1.9 63 75 A H E -BC 111 190A 37 48,-1.1 48,-3.3 127,-0.2 -1,-0.4 -0.993 63.2-174.9-144.9 147.0 55.4 35.9 0.8 64 76 A M E -BC 110 189A 0 125,-2.3 125,-3.0 -2,-0.3 2,-0.5 -0.994 9.3-165.0-145.1 137.3 53.2 35.9 3.9 65 77 A E E -BC 109 188A 67 44,-2.6 44,-2.1 -2,-0.3 2,-0.4 -0.988 16.1-173.5-119.8 120.7 52.7 33.4 6.8 66 78 A I E -BC 108 187A 0 121,-3.1 121,-2.4 -2,-0.5 2,-0.5 -0.941 13.9-164.8-120.2 136.3 49.7 33.9 9.0 67 79 A N E -BC 107 186A 58 40,-2.6 40,-1.8 -2,-0.4 2,-0.9 -0.970 6.9-160.2-112.7 119.6 48.6 32.1 12.2 68 80 A F E +B 106 0A 14 117,-2.5 38,-0.2 -2,-0.5 37,-0.0 -0.781 28.0 152.9-100.1 92.7 45.0 32.5 13.2 69 81 A S + 0 0 49 36,-2.1 37,-0.2 -2,-0.9 -1,-0.2 0.922 61.9 10.3 -86.2 -50.1 44.9 31.7 16.9 70 82 A R S S- 0 0 132 35,-2.0 -1,-0.3 33,-0.1 2,-0.2 -0.950 77.1-111.7-137.1 151.6 41.9 33.5 18.4 71 83 A P - 0 0 63 0, 0.0 2,-0.4 0, 0.0 35,-0.0 -0.567 16.5-133.6 -91.9 147.3 39.1 35.5 16.9 72 84 A A - 0 0 0 -2,-0.2 -51,-2.0 -51,-0.1 2,-0.2 -0.798 26.5-143.6 -91.2 141.1 38.4 39.2 17.0 73 85 A Q > - 0 0 91 -2,-0.4 3,-2.1 -53,-0.2 -63,-0.2 -0.600 30.8 -74.9-101.7 162.6 34.8 40.2 17.8 74 86 A I T 3 S+ 0 0 58 -55,-0.5 -63,-0.2 1,-0.3 -1,-0.1 -0.233 119.1 11.7 -51.5 137.2 32.5 43.0 16.6 75 87 A D T 3 S+ 0 0 70 -65,-2.0 -1,-0.3 1,-0.2 -64,-0.1 0.390 90.5 149.0 70.4 -4.8 33.4 46.3 18.1 76 88 A N < - 0 0 23 -3,-2.1 -66,-1.8 -67,-0.1 2,-0.6 -0.288 47.7-129.5 -55.6 146.5 36.7 45.0 19.5 77 89 A L E -A 9 0A 56 -68,-0.2 24,-0.4 -3,-0.1 2,-0.3 -0.923 28.9-152.1 -99.3 118.1 39.5 47.5 19.7 78 90 A L E -A 8 0A 0 -70,-3.5 -70,-1.6 -2,-0.6 2,-0.5 -0.720 12.1-152.6 -98.9 141.0 42.6 46.0 18.0 79 91 A T E -AD 7 99A 20 20,-2.8 20,-2.6 -2,-0.3 2,-0.5 -0.960 14.2-160.8-106.0 124.6 46.3 46.6 18.7 80 92 A I E -AD 6 98A 0 -74,-3.0 -74,-1.6 -2,-0.5 2,-0.5 -0.947 2.6-160.8-110.9 121.5 48.5 46.0 15.6 81 93 A K E +AD 5 97A 56 16,-2.9 16,-2.1 -2,-0.5 2,-0.4 -0.899 15.6 170.9-110.4 126.5 52.2 45.5 16.2 82 94 A T E +AD 4 96A 1 -78,-1.9 -78,-3.0 -2,-0.5 2,-0.3 -0.990 7.3 155.1-137.5 135.5 54.7 46.0 13.4 83 95 A R E - 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