==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-DEC-06 2O6U . COMPND 2 MOLECULE: THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.CHRUSZCZ,K.D.KOCLEGA,E.EVDOKIMOVA,M.CYMBOROWSKI, . 278 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 99 35.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 14 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 2 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 6 0 0 0 2 1 0 2 2 0 2 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 0 0 1 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 6 A R 0 0 124 0, 0.0 105,-0.0 0, 0.0 104,-0.0 0.000 360.0 360.0 360.0 112.7 -53.2 42.4 -16.2 2 7 A P - 0 0 33 0, 0.0 103,-2.2 0, 0.0 2,-0.3 0.067 360.0-143.7 -46.1 144.1 -52.3 44.7 -13.2 3 8 A L B > -A 104 0A 38 101,-0.2 3,-1.5 1,-0.1 101,-0.2 -0.790 20.7-108.2-121.9 158.6 -53.1 48.3 -13.7 4 9 A R G > S+ 0 0 48 99,-1.3 3,-1.5 -2,-0.3 -1,-0.1 0.895 113.7 53.8 -50.5 -50.3 -51.4 51.5 -12.6 5 10 A E G 3 S+ 0 0 134 1,-0.3 -1,-0.3 98,-0.1 98,-0.0 0.685 90.4 74.0 -69.8 -14.3 -54.0 52.5 -10.0 6 11 A Q G < S+ 0 0 103 -3,-1.5 2,-0.4 76,-0.0 -1,-0.3 0.357 92.5 75.1 -70.4 7.3 -53.7 49.2 -8.1 7 12 A Y < - 0 0 24 -3,-1.5 75,-0.2 1,-0.1 3,-0.1 -0.957 64.1-159.1-129.8 142.7 -50.3 50.6 -6.9 8 13 A L S S+ 0 0 62 73,-1.1 2,-0.4 -2,-0.4 74,-0.2 0.818 72.1 35.7 -96.5 -31.8 -49.6 53.2 -4.3 9 14 A H E -B 81 0B 52 72,-2.2 72,-1.8 128,-0.1 2,-0.4 -0.977 63.6-160.4-132.7 138.2 -46.0 54.5 -5.0 10 15 A F E -B 80 0B 68 -2,-0.4 70,-0.2 70,-0.2 68,-0.0 -0.932 7.9-178.2-123.5 134.1 -44.1 55.0 -8.3 11 16 A Q E -B 79 0B 22 68,-1.8 68,-3.0 -2,-0.4 2,-0.4 -0.995 21.8-135.2-127.3 138.6 -40.4 55.4 -9.3 12 17 A P E -B 78 0B 91 0, 0.0 2,-0.4 0, 0.0 66,-0.2 -0.670 20.1-170.2 -81.2 130.7 -38.9 56.0 -12.6 13 18 A I E -B 77 0B 25 64,-1.5 64,-0.9 -2,-0.4 2,-0.3 -0.987 19.4-132.5-117.9 134.6 -35.8 53.9 -13.4 14 19 A S E -B 76 0B 92 -2,-0.4 2,-0.2 62,-0.1 62,-0.1 -0.642 22.3-125.6 -83.7 139.8 -33.8 54.7 -16.4 15 20 A T - 0 0 15 60,-0.6 2,-0.3 -2,-0.3 3,-0.0 -0.538 22.6-141.3 -84.3 158.8 -32.9 51.8 -18.7 16 21 A R >> - 0 0 181 -2,-0.2 3,-2.3 1,-0.1 4,-0.6 -0.811 22.0-108.1-122.6 157.9 -29.3 51.1 -19.7 17 22 A W G >4 S+ 0 0 202 1,-0.3 3,-1.3 -2,-0.3 56,-0.2 0.939 118.8 45.6 -52.5 -54.3 -27.6 49.9 -22.9 18 23 A H G 34 S+ 0 0 162 1,-0.3 -1,-0.3 -3,-0.0 9,-0.2 0.429 85.9 92.6 -75.2 5.7 -26.9 46.4 -21.6 19 24 A D G <4 S+ 0 0 19 -3,-2.3 8,-2.2 7,-0.1 -1,-0.3 0.946 76.0 76.4 -56.8 -41.5 -30.4 46.1 -20.3 20 25 A N B << S-O 26 0C 36 -3,-1.3 6,-0.3 -4,-0.6 2,-0.1 -0.466 74.1-154.0 -71.3 140.2 -31.2 44.5 -23.6 21 26 A D > - 0 0 53 4,-2.6 3,-2.0 -2,-0.2 -1,-0.1 -0.222 42.9 -72.5 -99.2-167.8 -30.1 40.9 -24.3 22 27 A I T 3 S+ 0 0 93 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.794 130.7 56.8 -61.9 -26.7 -29.3 39.1 -27.5 23 28 A Y T 3 S- 0 0 56 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.524 117.2-110.1 -90.1 -4.2 -33.0 39.0 -28.3 24 29 A G S < S+ 0 0 36 -3,-2.0 2,-0.2 1,-0.4 -2,-0.1 0.301 82.2 93.5 104.3 -6.1 -33.4 42.7 -28.2 25 30 A H S S- 0 0 86 47,-0.1 -4,-2.6 1,-0.1 -1,-0.4 -0.617 89.0 -75.7-112.8 174.7 -35.5 43.3 -25.0 26 31 A V B -O 20 0C 8 45,-3.0 -6,-0.3 -6,-0.3 45,-0.2 -0.502 63.3-104.4 -68.1 136.4 -34.7 44.0 -21.4 27 32 A N >> - 0 0 31 -8,-2.2 3,-0.9 -9,-0.2 4,-0.8 -0.337 19.1-123.8 -65.4 144.8 -33.5 40.7 -19.9 28 33 A N T >4 S+ 0 0 20 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.911 111.3 58.5 -56.4 -41.2 -36.0 38.9 -17.7 29 34 A V T >> S+ 0 0 14 1,-0.3 4,-1.1 2,-0.2 3,-0.8 0.800 94.7 64.8 -57.7 -31.2 -33.4 38.9 -14.9 30 35 A T H <> S+ 0 0 26 -3,-0.9 4,-2.4 1,-0.2 -1,-0.3 0.825 84.9 74.4 -64.5 -24.6 -33.1 42.7 -15.0 31 36 A Y H S+ 0 0 3 -3,-0.8 4,-3.0 -4,-0.5 5,-0.4 0.901 104.0 58.5 -68.1 -37.3 -35.7 41.9 -10.3 33 38 A A H X S+ 0 0 34 -4,-1.1 4,-2.5 1,-0.2 5,-0.3 0.964 107.3 49.2 -50.6 -49.9 -32.9 44.6 -10.3 34 39 A F H X S+ 0 0 13 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.928 109.1 54.9 -58.3 -40.7 -35.7 47.0 -10.9 35 40 A F H X S+ 0 0 3 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.977 114.2 34.6 -59.7 -58.8 -37.7 45.5 -8.0 36 41 A D H X S+ 0 0 17 -4,-3.0 4,-2.2 1,-0.2 5,-0.3 0.855 115.1 56.6 -79.0 -21.2 -35.1 45.8 -5.3 37 42 A T H X S+ 0 0 70 -4,-2.5 4,-2.3 -5,-0.4 -1,-0.2 0.955 111.5 46.3 -56.3 -45.5 -33.8 49.0 -6.6 38 43 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 -5,-0.3 -2,-0.2 0.904 115.8 41.7 -71.5 -45.3 -37.4 50.3 -6.3 39 44 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.959 115.9 49.8 -57.1 -56.5 -38.2 49.0 -2.8 40 45 A N H X S+ 0 0 33 -4,-2.2 4,-2.1 1,-0.3 -2,-0.2 0.871 106.0 55.4 -63.2 -36.0 -34.8 49.9 -1.4 41 46 A T H X S+ 0 0 39 -4,-2.3 4,-2.6 -5,-0.3 5,-0.3 0.939 110.4 47.0 -57.2 -45.6 -35.0 53.5 -2.7 42 47 A Y H X S+ 0 0 15 -4,-1.5 4,-2.2 1,-0.2 5,-0.3 0.941 111.7 50.2 -61.0 -49.0 -38.3 53.9 -0.9 43 48 A L H X S+ 0 0 0 -4,-2.8 4,-0.6 1,-0.2 -1,-0.2 0.837 112.6 48.8 -56.8 -34.0 -36.9 52.4 2.3 44 49 A I H X S+ 0 0 69 -4,-2.1 4,-0.6 -5,-0.2 -2,-0.2 0.952 121.4 29.5 -77.0 -48.8 -33.9 54.8 2.1 45 50 A E H < S+ 0 0 133 -4,-2.6 -2,-0.2 1,-0.2 3,-0.2 0.959 133.4 28.2 -73.9 -53.7 -35.8 58.0 1.5 46 51 A R H < S+ 0 0 79 -4,-2.2 -3,-0.2 -5,-0.3 -1,-0.2 0.256 126.5 39.0 -96.2 13.4 -39.1 57.4 3.3 47 52 A G H < S- 0 0 4 -4,-0.6 2,-0.7 -5,-0.3 -3,-0.2 0.493 95.1-108.1-147.0 1.1 -38.0 55.0 6.0 48 53 A G < + 0 0 34 -4,-0.6 -4,-0.1 1,-0.2 6,-0.1 -0.595 54.0 147.4 108.8 -77.0 -34.6 55.4 7.7 49 54 A L - 0 0 15 -2,-0.7 2,-0.2 1,-0.2 -1,-0.2 -0.113 30.5-163.6 -48.6 132.6 -32.1 52.8 6.6 50 55 A D > - 0 0 93 6,-0.1 4,-1.2 0, 0.0 -1,-0.2 -0.805 0.9-167.4 75.0 49.4 -29.1 53.4 6.4 51 56 A I T 4 S+ 0 0 42 -2,-0.2 -2,-0.1 2,-0.2 -7,-0.0 0.747 96.1 32.4 -77.6 -31.0 -27.6 50.6 4.3 52 57 A Q T 4 S+ 0 0 153 111,-0.0 -1,-0.1 0, 0.0 -3,-0.0 0.916 132.0 35.1 -83.9 -54.3 -24.0 51.6 5.3 53 58 A G T 4 S+ 0 0 50 2,-0.0 -2,-0.2 3,-0.0 -4,-0.1 0.942 92.0 99.9 -56.3 -66.9 -25.0 52.8 8.8 54 59 A G < - 0 0 18 -4,-1.2 3,-0.0 1,-0.1 -6,-0.0 0.329 55.0-150.8 -45.2 153.5 -27.8 50.6 10.1 55 60 A E S S+ 0 0 72 1,-0.1 63,-3.6 63,-0.1 2,-0.4 0.511 89.9 61.3 -92.2 -13.0 -27.8 47.7 12.6 56 61 A V E +C 117 0B 28 61,-0.3 2,-0.3 -6,-0.2 61,-0.2 -0.970 65.6 174.2-121.4 135.3 -30.8 46.3 10.8 57 62 A I E -C 116 0B 9 59,-2.0 59,-2.4 -2,-0.4 2,-0.5 -0.904 30.8-110.0-132.4 157.2 -31.0 45.2 7.0 58 63 A G E -C 115 0B 7 -2,-0.3 2,-0.4 57,-0.2 57,-0.2 -0.804 25.4-160.7 -95.5 125.7 -33.5 43.6 4.7 59 64 A L E -C 114 0B 66 55,-3.3 55,-1.7 -2,-0.5 2,-0.8 -0.862 17.5-131.7 -99.1 136.9 -32.9 40.1 3.4 60 65 A V E +C 113 0B 20 -2,-0.4 53,-0.2 53,-0.2 3,-0.1 -0.792 28.9 172.0 -83.7 115.3 -34.7 38.8 0.3 61 66 A V E - 0 0 52 51,-2.4 146,-2.8 -2,-0.8 2,-0.3 0.659 65.6 -2.4 -93.3 -22.1 -36.1 35.4 1.2 62 67 A S E +CD 112 206B 26 50,-0.7 50,-2.5 144,-0.2 2,-0.3 -0.981 58.1 177.5-160.0 160.9 -38.2 35.0 -2.0 63 68 A S E -CD 111 205B 6 142,-2.0 142,-2.8 -2,-0.3 2,-0.3 -0.981 2.3-176.7-159.7 162.5 -39.2 36.7 -5.2 64 69 A S E -CD 110 204B 42 46,-2.2 46,-1.9 -2,-0.3 2,-0.3 -0.971 3.5-167.4-161.8 147.4 -41.3 36.0 -8.3 65 70 A C E -CD 109 203B 1 138,-2.9 138,-2.2 -2,-0.3 2,-0.4 -0.988 8.9-157.9-142.3 151.9 -42.1 37.7 -11.5 66 71 A D E -CD 108 202B 81 42,-2.2 42,-1.8 -2,-0.3 2,-0.5 -0.982 15.8-147.1-125.0 141.4 -44.6 37.3 -14.5 67 72 A Y E +C 107 0B 29 134,-2.7 40,-0.2 -2,-0.4 39,-0.1 -0.914 25.6 161.8-119.9 129.7 -43.9 38.8 -17.9 68 73 A F + 0 0 85 38,-2.8 39,-0.2 -2,-0.5 -1,-0.1 0.805 69.6 7.0-113.5 -48.9 -46.6 40.1 -20.1 69 74 A A S S- 0 0 31 37,-2.2 -1,-0.4 0, 0.0 2,-0.0 -0.995 76.7-119.0-140.4 141.4 -45.1 42.4 -22.7 70 75 A P - 0 0 82 0, 0.0 2,-0.3 0, 0.0 -43,-0.1 -0.271 23.7-163.2 -80.2 170.5 -41.5 43.0 -23.4 71 76 A V - 0 0 3 -45,-0.2 -45,-3.0 4,-0.0 2,-0.3 -0.915 3.3-150.5-141.5 161.6 -39.6 46.4 -23.1 72 77 A A > - 0 0 18 -2,-0.3 3,-3.3 -47,-0.2 -47,-0.1 -0.985 27.0 -76.9-142.7 142.4 -36.2 47.8 -24.4 73 78 A F T 3 S+ 0 0 62 -2,-0.3 3,-0.1 1,-0.3 -57,-0.1 -0.429 111.2 35.1 -47.4 137.2 -33.5 50.3 -23.6 74 79 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.3 0, 0.0 -59,-0.1 -0.746 91.4 108.7-103.9 33.1 -33.9 53.3 -24.1 75 80 A Q S < S- 0 0 71 -3,-3.3 2,-0.6 1,-0.1 -60,-0.6 -0.271 73.7-109.9 -67.1 163.1 -37.6 53.3 -23.3 76 81 A R E -B 14 0B 158 24,-0.2 24,-2.2 -62,-0.1 2,-0.3 -0.847 41.2-177.5-100.3 112.7 -38.8 55.0 -20.1 77 82 A I E -BE 13 99B 4 -64,-0.9 -64,-1.5 -2,-0.6 2,-0.3 -0.748 4.9-167.5-111.7 152.5 -40.0 52.4 -17.5 78 83 A E E -BE 12 98B 34 20,-2.9 20,-3.5 -2,-0.3 2,-0.5 -1.000 14.1-127.1-148.5 154.6 -41.5 52.9 -14.1 79 84 A M E -BE 11 97B 2 -68,-3.0 -68,-1.8 -2,-0.3 2,-0.4 -0.823 6.8-156.4-108.5 123.6 -42.3 50.9 -11.0 80 85 A G E -BE 10 96B 0 16,-3.4 16,-2.1 -2,-0.5 2,-0.4 -0.754 19.1-168.8 -85.1 140.5 -45.5 50.6 -9.1 81 86 A L E +BE 9 95B 3 -72,-1.8 -72,-2.2 -2,-0.4 -73,-1.1 -0.996 14.6 158.6-133.7 134.7 -45.0 49.5 -5.5 82 87 A R E - E 0 94B 34 12,-2.1 12,-3.3 -2,-0.4 2,-0.5 -0.963 34.3-122.2-145.7 160.1 -47.6 48.3 -2.9 83 88 A V E +fE 138 93B 3 54,-1.7 56,-0.8 -2,-0.3 10,-0.2 -0.919 23.4 179.2-108.8 129.9 -47.4 46.3 0.4 84 89 A A E + 0 0 41 8,-2.9 2,-0.3 -2,-0.5 -1,-0.1 0.915 66.6 8.3 -96.0 -59.3 -49.5 43.1 0.7 85 90 A R E - E 0 92B 48 7,-0.6 7,-2.1 53,-0.0 -1,-0.4 -0.890 59.7-164.1-121.6 157.7 -48.9 41.5 4.1 86 91 A L + 0 0 38 -2,-0.3 5,-0.2 5,-0.2 49,-0.0 -0.594 13.4 172.3-146.4 80.2 -46.9 43.0 6.9 87 92 A G - 0 0 38 -2,-0.1 39,-0.1 1,-0.0 5,-0.0 0.298 48.2 -91.6 -67.3-156.7 -45.8 40.7 9.7 88 93 A N S S+ 0 0 107 1,-0.1 38,-2.2 37,-0.1 43,-0.1 0.823 118.3 12.2-104.3 -27.1 -43.4 41.8 12.5 89 94 A S S S+ 0 0 27 36,-0.2 26,-2.5 34,-0.1 2,-0.3 0.174 128.1 64.9-117.4 13.0 -39.9 41.0 11.2 90 95 A S E - G 0 114B 45 24,-0.2 2,-0.3 33,-0.1 24,-0.2 -0.859 55.4-177.5-135.7 154.4 -41.3 40.3 7.7 91 96 A V E - G 0 113B 1 22,-2.3 22,-1.7 -2,-0.3 2,-0.5 -0.969 16.0-143.6-156.6 155.2 -43.0 42.1 4.8 92 97 A Q E -EG 85 112B 72 -7,-2.1 -8,-2.9 -2,-0.3 -7,-0.6 -0.972 17.2-161.4-124.7 118.3 -44.4 41.3 1.4 93 98 A Y E -EG 83 111B 2 18,-3.3 18,-2.0 -2,-0.5 2,-0.4 -0.703 6.5-154.8-100.9 146.4 -44.0 43.7 -1.6 94 99 A E E -EG 82 110B 65 -12,-3.3 -12,-2.1 -2,-0.3 2,-0.3 -0.992 19.3-177.5-120.6 129.0 -46.0 43.8 -4.8 95 100 A L E -EG 81 109B 0 14,-3.6 14,-2.8 -2,-0.4 2,-0.3 -0.873 12.4-176.7-127.3 147.4 -44.3 45.3 -7.7 96 101 A A E -EG 80 108B 0 -16,-2.1 -16,-3.4 -2,-0.3 2,-0.6 -0.965 19.2-139.3-145.4 135.7 -45.3 46.1 -11.3 97 102 A L E -EG 79 107B 2 10,-2.4 9,-3.5 -2,-0.3 10,-0.9 -0.818 22.5-169.9 -93.9 124.7 -43.3 47.6 -14.2 98 103 A F E -EG 78 105B 0 -20,-3.5 -20,-2.9 -2,-0.6 2,-0.3 -0.927 19.2-137.9-116.0 137.0 -45.1 50.1 -16.4 99 104 A L E > -E 77 0B 31 5,-0.5 3,-1.7 -2,-0.4 -22,-0.2 -0.723 55.6 -73.1 -82.4 138.5 -44.0 51.6 -19.7 100 105 A E T 3 S- 0 0 76 -24,-2.2 -24,-0.2 -2,-0.3 3,-0.1 -0.497 111.0 -3.5 -72.0 138.8 -44.8 55.4 -19.7 101 106 A G T 3 S+ 0 0 72 -2,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.371 96.0 116.4 -99.2 99.9 -47.8 56.1 -20.1 102 107 A Q < - 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