==== 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 29-AUG-05 2AV9 . COMPND 2 MOLECULE: THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.CHRUSZCZ,S.WANG,M.CYMBOROWSKI,M.KUDRITSKA,E.EVDOKIMOVA,A.E . 1664 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61089.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1190 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 569 34.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.7 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 . 64 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 306 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 0.7 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 2 0 0 11 1 0 0 0 0 0 0 3 4 2 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 35 0 0 0 9 9 2 22 0 0 12 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 4 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 5 A P 0 0 169 0, 0.0 68,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.2 41.5 38.5 50.1 2 6 A R - 0 0 79 1,-0.1 105,-0.1 67,-0.0 107,-0.0 -0.574 360.0-113.8 -78.4 134.5 43.1 38.0 53.4 3 7 A P - 0 0 24 0, 0.0 103,-2.9 0, 0.0 2,-0.3 -0.303 32.7-130.4 -52.2 152.9 45.8 40.5 54.6 4 8 A L B > -A 105 0A 29 101,-0.2 3,-2.2 1,-0.1 4,-0.2 -0.812 16.0-113.5-115.4 151.5 49.4 39.3 54.9 5 9 A R G > S+ 0 0 44 99,-1.8 3,-2.1 -2,-0.3 100,-0.1 0.785 112.1 63.0 -41.7 -45.0 51.9 39.5 57.7 6 10 A E G 3 S+ 0 0 79 1,-0.3 -1,-0.3 98,-0.1 282,-0.1 0.565 91.0 67.5 -67.9 -10.8 54.2 41.7 55.7 7 11 A Q G < S+ 0 0 103 -3,-2.2 2,-0.3 281,-0.1 -1,-0.3 0.520 92.7 73.9 -83.7 -9.5 51.5 44.4 55.5 8 12 A Y < - 0 0 17 -3,-2.1 75,-0.2 -4,-0.2 3,-0.1 -0.799 59.7-162.4-113.4 151.9 51.8 45.1 59.4 9 13 A L S S+ 0 0 18 73,-1.8 2,-0.4 -2,-0.3 375,-0.2 0.746 73.7 41.5-103.4 -31.4 54.6 46.8 61.2 10 14 A H E -B 82 0B 24 72,-2.2 72,-2.0 128,-0.1 2,-0.4 -0.944 64.4-163.2-131.0 137.0 54.2 45.7 64.8 11 15 A F E -B 81 0B 43 -2,-0.4 70,-0.2 70,-0.2 282,-0.0 -0.927 7.5-180.0-124.2 145.7 53.4 42.3 66.2 12 16 A Q E -B 80 0B 26 68,-2.5 68,-2.5 -2,-0.4 2,-0.1 -0.918 20.3-139.5-146.6 116.7 52.1 41.2 69.6 13 17 A P E -B 79 0B 83 0, 0.0 2,-0.4 0, 0.0 66,-0.3 -0.471 18.7-167.0 -72.9 145.0 51.4 37.6 70.7 14 18 A I E -B 78 0B 4 64,-2.4 64,-1.2 -2,-0.1 2,-0.3 -0.999 17.8-129.6-131.6 134.6 48.3 37.1 72.8 15 19 A S E -B 77 0B 39 -2,-0.4 2,-0.1 62,-0.1 62,-0.1 -0.652 24.6-125.5 -83.6 137.0 47.5 34.0 74.8 16 20 A T - 0 0 10 60,-0.6 2,-0.3 -2,-0.3 424,-0.1 -0.466 23.1-141.6 -79.9 154.6 44.1 32.5 74.2 17 21 A R >> - 0 0 16 -2,-0.1 3,-1.6 1,-0.1 4,-0.5 -0.794 22.2-110.0-116.9 159.0 41.8 31.8 77.3 18 22 A W G >4 S+ 0 0 6 441,-0.4 3,-1.2 -2,-0.3 569,-0.2 0.938 117.8 47.3 -51.3 -51.8 39.5 29.0 78.1 19 23 A H G 34 S+ 0 0 39 1,-0.3 -1,-0.3 440,-0.1 9,-0.2 0.421 85.9 88.2 -81.7 5.0 36.4 31.2 77.7 20 24 A D G <4 S+ 0 0 9 -3,-1.6 8,-2.7 7,-0.1 -1,-0.3 0.910 76.9 81.0 -58.4 -39.9 37.5 32.7 74.5 21 25 A N B << S-N 27 0C 0 -3,-1.2 566,-0.3 -4,-0.5 6,-0.3 -0.473 72.1-153.0 -68.6 132.9 35.8 29.8 72.8 22 26 A D > - 0 0 7 4,-3.1 3,-2.0 -2,-0.2 564,-0.1 -0.203 42.9 -76.8 -91.3-169.3 32.0 30.0 72.4 23 27 A I T 3 S+ 0 0 48 1,-0.3 563,-0.1 562,-0.2 -2,-0.1 0.623 130.6 60.7 -63.9 -13.1 29.5 27.1 72.2 24 28 A Y T 3 S- 0 0 50 2,-0.3 -1,-0.3 565,-0.0 3,-0.1 0.367 119.2-112.8 -95.8 3.8 30.5 26.4 68.6 25 29 A G S < S+ 0 0 3 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.527 81.0 93.5 86.5 3.8 34.0 25.8 69.9 26 30 A H S S- 0 0 38 47,-0.1 -4,-3.1 -6,-0.1 47,-0.3 -0.828 88.4 -68.4-127.0 172.8 36.0 28.6 68.5 27 31 A V B -N 21 0C 4 45,-3.0 -6,-0.3 -2,-0.3 45,-0.2 -0.360 59.9-116.0 -58.2 121.1 37.0 32.1 69.6 28 32 A N >> - 0 0 0 -8,-2.7 3,-0.9 -9,-0.2 4,-0.7 -0.304 16.8-120.2 -61.5 145.8 33.9 34.3 69.7 29 33 A N T 34 S+ 0 0 17 1,-0.2 3,-0.5 2,-0.2 4,-0.4 0.777 111.0 60.2 -55.4 -32.9 33.7 37.2 67.3 30 34 A V T >> S+ 0 0 11 1,-0.2 3,-1.3 2,-0.2 4,-0.5 0.852 93.7 64.2 -65.5 -35.3 33.4 39.7 70.2 31 35 A T H X> S+ 0 0 14 -3,-0.9 4,-1.9 1,-0.3 3,-1.1 0.793 86.6 72.4 -63.4 -27.7 36.8 38.6 71.7 32 36 A Y H 3X S+ 0 0 8 -4,-0.7 4,-1.9 -3,-0.5 -1,-0.3 0.869 94.1 53.7 -58.6 -32.2 38.6 39.9 68.6 33 37 A Y H <> S+ 0 0 7 -3,-1.3 4,-2.4 -4,-0.4 -1,-0.3 0.770 102.9 55.8 -77.0 -24.7 37.9 43.4 69.7 34 38 A A H S+ 0 0 4 -4,-1.8 4,-2.7 1,-0.2 5,-1.1 0.925 111.6 51.1 -57.9 -48.3 51.9 49.5 72.3 44 48 A L H <5S+ 0 0 0 -4,-2.6 6,-2.6 3,-0.2 4,-0.4 0.887 115.7 42.0 -60.5 -34.9 50.7 53.0 73.5 45 49 A I H X5S+ 0 0 37 -4,-2.2 4,-0.7 4,-0.2 -2,-0.2 0.932 122.1 38.5 -77.8 -46.2 51.8 52.3 77.1 46 50 A E H <5S+ 0 0 78 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.902 135.3 17.3 -74.9 -43.6 55.2 50.6 76.1 47 51 A R T <5S+ 0 0 41 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.1 0.718 131.7 41.7 -99.0 -28.1 56.2 52.7 73.2 48 52 A G T 4 + 0 0 80 6,-0.3 4,-1.7 1,-0.1 6,-0.1 -0.917 18.8 176.4-114.8 98.5 49.7 56.4 81.5 52 56 A I T 4 S+ 0 0 7 -2,-0.6 -1,-0.1 2,-0.2 -2,-0.0 0.644 76.5 52.3 -83.6 -16.5 46.4 54.6 82.0 53 57 A Q T 4 S- 0 0 98 1,-0.0 -1,-0.2 397,-0.0 -2,-0.0 0.897 136.3 -5.7 -84.2 -48.2 46.4 55.0 85.8 54 58 A G T 4 S+ 0 0 53 0, 0.0 -2,-0.2 0, 0.0 -1,-0.0 0.216 90.4 135.4-136.7 11.7 47.0 58.7 86.1 55 59 A G < - 0 0 11 -4,-1.7 64,-0.1 1,-0.1 -5,-0.1 -0.274 48.5-142.5 -65.3 155.1 47.6 60.1 82.7 56 60 A E S S+ 0 0 97 1,-0.1 63,-3.0 62,-0.1 2,-0.4 0.735 85.3 51.6 -87.6 -23.9 45.9 63.3 81.6 57 61 A V E +C 118 0B 32 61,-0.2 -6,-0.3 62,-0.1 2,-0.3 -0.963 67.5 176.6-118.5 131.2 45.2 62.3 78.0 58 62 A I E -C 117 0B 4 59,-2.5 59,-2.5 -2,-0.4 2,-0.5 -0.881 28.2-119.4-128.2 160.8 43.5 59.0 77.0 59 63 A G E -C 116 0B 3 -2,-0.3 2,-0.4 57,-0.2 57,-0.2 -0.908 25.9-167.5-100.8 131.7 42.4 57.4 73.8 60 64 A L E -C 115 0B 49 55,-2.9 55,-2.7 -2,-0.5 2,-0.4 -0.891 23.6-119.0-115.6 144.2 38.7 56.6 73.4 61 65 A V E +C 114 0B 14 -2,-0.4 53,-0.2 53,-0.2 3,-0.1 -0.722 31.6 171.9 -83.9 128.5 37.3 54.3 70.7 62 66 A V E + 0 0 51 51,-2.2 148,-3.1 -2,-0.4 2,-0.3 0.616 68.2 0.1-112.0 -19.0 34.9 56.1 68.3 63 67 A S E +CD 113 209B 31 50,-0.8 50,-2.2 146,-0.3 -1,-0.4 -0.970 59.7 172.8-162.4 158.6 34.5 53.3 65.7 64 68 A S E -CD 112 208B 9 144,-2.0 144,-2.4 -2,-0.3 2,-0.3 -0.980 3.2-178.1-161.9 159.3 35.8 49.8 65.0 65 69 A S E -CD 111 207B 35 46,-2.3 46,-1.8 -2,-0.3 2,-0.3 -0.987 4.4-165.3-160.0 157.4 35.1 47.0 62.5 66 70 A C E -CD 110 206B 1 140,-2.7 140,-1.9 -2,-0.3 2,-0.4 -0.990 10.4-155.8-152.1 144.1 36.3 43.5 61.8 67 71 A D E -CD 109 205B 81 42,-2.7 42,-2.5 -2,-0.3 2,-0.5 -0.977 16.5-150.4-116.8 134.5 36.1 40.9 59.0 68 72 A Y E +C 108 0B 26 136,-2.6 40,-0.3 -2,-0.4 39,-0.1 -0.919 23.8 164.3-114.6 122.7 36.5 37.2 60.0 69 73 A F + 0 0 81 38,-3.0 39,-0.2 -2,-0.5 -1,-0.1 0.751 66.7 8.2-110.6 -32.1 38.0 34.8 57.4 70 74 A A S S- 0 0 30 37,-2.2 -1,-0.4 0, 0.0 2,-0.1 -0.992 78.3-107.7-152.8 148.2 39.0 31.7 59.3 71 75 A P - 0 0 85 0, 0.0 2,-0.3 0, 0.0 37,-0.0 -0.433 24.3-167.4 -80.9 153.6 38.3 30.5 62.9 72 76 A V - 0 0 2 -45,-0.2 -45,-3.0 -2,-0.1 2,-0.3 -0.906 8.8-162.0-128.0 161.4 40.8 30.2 65.7 73 77 A A > - 0 0 19 -2,-0.3 3,-2.4 -47,-0.3 -47,-0.1 -0.994 27.0 -74.3-137.7 146.7 40.2 28.4 69.0 74 78 A F T 3 S+ 0 0 3 -2,-0.3 3,-0.1 1,-0.3 -57,-0.0 -0.555 112.5 36.1 -59.0 140.4 41.7 28.3 72.4 75 79 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.3 0, 0.0 -59,-0.2 -0.820 91.9 110.6 -99.0 26.9 44.4 27.0 73.1 76 80 A Q < - 0 0 83 -3,-2.4 -60,-0.6 1,-0.1 2,-0.4 -0.191 69.8-114.1 -54.7 151.8 46.0 28.1 69.8 77 81 A R E -B 15 0B 120 -62,-0.1 24,-1.7 -3,-0.1 2,-0.3 -0.789 37.3-175.2 -87.7 131.0 48.7 30.7 69.8 78 82 A I E -BE 14 100B 6 -64,-1.2 -64,-2.4 -2,-0.4 2,-0.4 -0.879 13.4-159.6-133.0 155.6 47.8 34.0 68.0 79 83 A E E -BE 13 99B 16 20,-2.5 20,-2.7 -2,-0.3 2,-0.5 -0.991 12.5-140.6-135.3 141.5 49.6 37.2 67.1 80 84 A X E -BE 12 98B 2 -68,-2.5 -68,-2.5 -2,-0.4 2,-0.4 -0.892 10.8-154.0-101.5 132.6 48.2 40.6 66.3 81 85 A G E -BE 11 97B 0 16,-2.8 16,-1.7 -2,-0.5 2,-0.4 -0.840 16.1-168.6 -99.7 151.4 49.7 42.7 63.6 82 86 A L E +BE 10 96B 2 -72,-2.0 -72,-2.2 -2,-0.4 -73,-1.8 -0.995 16.8 158.9-143.9 134.5 49.3 46.5 63.9 83 87 A R E - 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