==== 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 17-MAR-05 1Z54 . COMPND 2 MOLECULE: PROBABLE THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR IHSANAWATI,T.KAMINISHI,K.MURAYAMA,T.TERADA,M.SHIROUZU,S.YOKO . 522 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 424 81.2 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 . 194 37.2 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 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 2.3 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 . 46 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 20.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 3 1 1 0 2 0 0 0 0 0 4 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 . 7 4 1 0 2 4 4 4 0 4 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 4 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 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 M 0 0 110 0, 0.0 77,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 57.5 7.4 -22.0 -1.4 2 2 A E + 0 0 116 75,-0.4 2,-0.3 1,-0.3 76,-0.2 0.932 360.0 12.2 -88.6 -64.8 6.7 -25.8 -1.0 3 3 A S E -A 77 0A 8 74,-1.9 74,-2.3 2,-0.0 2,-0.4 -0.864 66.1-151.2-116.6 151.7 5.8 -26.1 2.7 4 4 A V E -A 76 0A 41 -2,-0.3 2,-0.5 72,-0.2 72,-0.2 -0.979 5.2-164.8-125.3 130.6 5.0 -23.5 5.3 5 5 A T E -A 75 0A 13 70,-2.5 70,-2.4 -2,-0.4 2,-0.4 -0.952 10.7-148.3-117.0 119.9 5.7 -23.8 9.1 6 6 A R E -A 74 0A 183 -2,-0.5 2,-0.4 68,-0.2 68,-0.2 -0.714 16.9-173.5 -87.2 132.0 4.0 -21.4 11.5 7 7 A I E -A 73 0A 8 66,-3.4 66,-3.2 -2,-0.4 2,-0.6 -0.967 17.5-146.1-132.0 118.7 6.1 -20.6 14.6 8 8 A K E -A 72 0A 83 -2,-0.4 64,-0.2 64,-0.3 61,-0.1 -0.718 32.7-116.2 -81.9 120.5 4.9 -18.5 17.6 9 9 A V - 0 0 3 62,-2.0 61,-0.5 -2,-0.6 2,-0.4 -0.290 27.1-139.1 -58.0 136.0 7.8 -16.6 19.0 10 10 A R > - 0 0 27 1,-0.1 3,-1.7 59,-0.1 4,-0.3 -0.791 12.7-127.4-100.7 142.2 8.7 -17.6 22.5 11 11 A Y G > S+ 0 0 10 -2,-0.4 3,-2.1 1,-0.3 138,-0.3 0.896 109.2 60.5 -50.8 -46.7 9.7 -15.0 25.2 12 12 A A G 3 S+ 0 0 26 1,-0.3 -1,-0.3 411,-0.1 142,-0.1 0.718 97.1 62.1 -55.8 -23.2 12.9 -16.9 26.0 13 13 A E G < S+ 0 0 21 -3,-1.7 8,-2.9 7,-0.1 -1,-0.3 0.556 83.5 95.4 -84.0 -7.9 14.0 -16.4 22.4 14 14 A T B < -J 20 0B 2 -3,-2.1 6,-0.3 -4,-0.3 2,-0.1 -0.534 62.1-149.0 -82.7 150.3 14.1 -12.6 22.5 15 15 A D > - 0 0 11 4,-3.1 3,-1.3 -2,-0.2 136,-0.1 -0.340 36.4 -84.3-104.6-169.5 17.4 -10.7 23.3 16 16 A Q T 3 S+ 0 0 51 128,-0.3 132,-0.1 1,-0.3 129,-0.0 0.780 125.1 61.9 -68.1 -29.9 18.1 -7.4 25.1 17 17 A M T 3 S- 0 0 57 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.472 120.4-110.5 -75.6 -0.6 17.5 -5.4 21.9 18 18 A G S < S+ 0 0 20 -3,-1.3 2,-0.3 1,-0.3 51,-0.2 0.749 82.7 100.5 79.6 25.5 14.0 -6.7 22.1 19 19 A V S S- 0 0 28 49,-0.1 -4,-3.1 -6,-0.1 -1,-0.3 -0.849 86.2 -75.2-133.6 168.8 14.0 -9.0 19.1 20 20 A V B -J 14 0B 4 47,-2.0 -6,-0.3 -2,-0.3 47,-0.2 -0.507 60.7-109.2 -65.0 129.1 14.5 -12.7 18.4 21 21 A H >> - 0 0 5 -8,-2.9 3,-2.0 -2,-0.2 4,-0.7 -0.361 21.9-121.6 -63.1 137.8 18.2 -13.5 18.9 22 22 A H T 34 S+ 0 0 19 1,-0.3 4,-0.4 2,-0.2 3,-0.4 0.733 110.5 60.1 -53.7 -25.7 19.9 -14.2 15.7 23 23 A S T >> S+ 0 0 15 1,-0.2 3,-0.6 2,-0.2 4,-0.5 0.775 94.3 66.2 -74.7 -22.7 21.0 -17.7 16.9 24 24 A V H X> S+ 0 0 19 -3,-2.0 4,-1.7 1,-0.2 3,-1.2 0.838 84.6 72.4 -66.2 -32.3 17.4 -18.7 17.4 25 25 A Y H 3X S+ 0 0 7 -4,-0.7 4,-2.7 -3,-0.4 -1,-0.2 0.845 89.4 58.3 -54.6 -37.1 16.7 -18.5 13.6 26 26 A A H <> S+ 0 0 4 -3,-0.6 4,-2.0 -4,-0.4 -1,-0.3 0.857 105.9 51.3 -62.2 -32.5 18.7 -21.7 12.9 27 27 A V H S+ 0 0 2 -4,-2.7 5,-2.7 2,-0.2 -1,-0.2 0.875 113.7 48.9 -59.6 -40.6 10.4 -33.9 6.0 38 38 A E H ><5S+ 0 0 73 -4,-2.2 3,-3.3 1,-0.2 4,-0.2 0.979 108.7 51.6 -64.6 -53.9 7.4 -35.1 8.1 39 39 A R H 3<5S+ 0 0 139 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.785 105.1 58.7 -52.8 -28.2 4.8 -33.8 5.7 40 40 A A T 3<5S- 0 0 34 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.391 127.0-102.2 -82.8 4.3 6.7 -35.6 2.9 41 41 A G T < 5S+ 0 0 59 -3,-3.3 -3,-0.2 -5,-0.1 -2,-0.2 0.719 98.8 106.4 81.7 21.0 6.1 -38.8 4.8 42 42 A L < - 0 0 18 -5,-2.7 -4,-0.2 -4,-0.2 5,-0.1 -0.381 53.5-167.9-127.6 55.1 9.7 -38.8 6.1 43 43 A P >> - 0 0 25 0, 0.0 4,-1.3 0, 0.0 3,-0.8 -0.219 20.9-136.6 -46.8 122.0 9.3 -37.9 9.8 44 44 A Y H 3> S+ 0 0 18 -10,-0.4 4,-2.2 1,-0.2 5,-0.2 0.748 98.6 61.0 -57.9 -30.3 12.9 -37.2 10.9 45 45 A H H 3> S+ 0 0 53 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.890 106.6 47.5 -67.1 -34.8 12.7 -39.0 14.2 46 46 A R H <4 S+ 0 0 159 -3,-0.8 4,-0.4 2,-0.2 -1,-0.2 0.836 107.9 56.7 -73.7 -30.8 11.9 -42.2 12.3 47 47 A V H ><>S+ 0 0 7 -4,-1.3 3,-1.6 1,-0.2 5,-1.5 0.952 109.2 43.8 -64.3 -49.9 14.8 -41.5 9.9 48 48 A E H ><5S+ 0 0 22 -4,-2.2 3,-1.6 1,-0.3 -1,-0.2 0.769 104.4 66.1 -66.0 -24.2 17.4 -41.3 12.8 49 49 A A T 3<5S+ 0 0 85 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.658 99.9 51.6 -70.1 -14.9 15.8 -44.4 14.3 50 50 A R T < 5S- 0 0 127 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.267 128.3-101.9-101.0 6.7 17.0 -46.3 11.2 51 51 A G T < 5S+ 0 0 24 -3,-1.6 61,-1.3 1,-0.3 2,-0.4 0.842 82.2 132.4 75.4 33.5 20.5 -44.9 11.8 52 52 A V E < -K 111 0C 5 -5,-1.5 2,-0.3 59,-0.2 -1,-0.3 -0.974 31.5-178.1-120.6 131.1 20.1 -42.3 9.1 53 53 A F E -K 110 0C 35 57,-3.4 57,-2.9 -2,-0.4 -9,-0.0 -0.937 28.1-157.1-132.3 153.3 21.1 -38.6 9.7 54 54 A F - 0 0 9 -2,-0.3 55,-0.2 55,-0.2 -6,-0.0 -0.595 29.1-173.6-121.6 65.2 21.1 -35.3 7.8 55 55 A P - 0 0 34 0, 0.0 53,-1.6 0, 0.0 2,-0.4 -0.283 28.6-109.4 -63.2 149.6 23.7 -33.3 9.7 56 56 A V E +B 107 0A 15 51,-0.2 51,-0.2 1,-0.2 3,-0.1 -0.665 36.6 172.0 -80.8 124.7 24.2 -29.7 8.9 57 57 A V E S+ 0 0 31 49,-3.1 271,-2.6 -2,-0.4 2,-0.3 0.609 70.7 17.2-106.3 -19.4 27.5 -29.0 7.1 58 58 A E E -BC 106 327A 51 48,-1.5 48,-2.7 269,-0.2 2,-0.3 -0.968 60.0-170.1-155.7 139.9 26.8 -25.3 6.3 59 59 A L E -BC 105 326A 2 267,-2.6 267,-2.4 -2,-0.3 2,-0.3 -0.952 5.1-179.4-128.4 146.8 24.4 -22.6 7.5 60 60 A G E +BC 104 325A 8 44,-1.8 44,-2.0 -2,-0.3 2,-0.4 -0.965 3.3 175.4-149.3 129.4 23.6 -19.2 6.0 61 61 A L E -BC 103 324A 1 263,-2.5 263,-2.7 -2,-0.3 2,-0.5 -0.996 14.3-166.7-141.0 135.3 21.3 -16.5 7.2 62 62 A T E -BC 102 323A 24 40,-2.8 40,-2.1 -2,-0.4 2,-0.6 -0.982 16.1-150.9-120.9 118.7 20.5 -13.0 6.1 63 63 A F E +B 101 0A 26 259,-2.3 38,-0.3 -2,-0.5 37,-0.1 -0.823 25.9 162.3 -94.9 116.5 18.4 -10.9 8.6 64 64 A R + 0 0 158 36,-2.4 37,-0.2 -2,-0.6 -1,-0.2 0.805 68.8 1.3 -99.8 -42.8 16.3 -8.3 6.9 65 65 A A S S- 0 0 29 35,-2.8 -1,-0.4 33,-0.1 2,-0.1 -0.988 80.6-105.7-147.2 148.0 13.7 -7.4 9.6 66 66 A P - 0 0 49 0, 0.0 2,-0.3 0, 0.0 35,-0.1 -0.322 16.3-140.1 -80.7 159.1 13.2 -8.6 13.1 67 67 A A - 0 0 0 -47,-0.2 -47,-2.0 -2,-0.1 2,-0.3 -0.811 25.3-157.7-107.6 151.5 10.7 -11.0 14.7 68 68 A R > - 0 0 117 -2,-0.3 3,-2.1 -49,-0.2 -59,-0.3 -0.933 26.7 -91.4-134.8 158.7 9.3 -10.1 18.1 69 69 A F T 3 S+ 0 0 16 -2,-0.3 3,-0.1 1,-0.3 -59,-0.1 -0.463 114.6 41.9 -63.8 133.6 7.6 -11.7 21.1 70 70 A G T 3 S+ 0 0 32 1,-0.5 -1,-0.3 -61,-0.5 2,-0.2 0.126 101.0 95.6 111.0 -17.0 3.9 -11.5 20.5 71 71 A E < - 0 0 42 -3,-2.1 -62,-2.0 -61,-0.0 -1,-0.5 -0.583 63.5-140.2-104.9 167.0 4.2 -12.4 16.8 72 72 A V E -A 8 0A 53 -64,-0.2 2,-0.3 -2,-0.2 -64,-0.3 -0.981 20.3-154.0-124.0 134.1 3.9 -15.6 14.8 73 73 A V E -A 7 0A 0 -66,-3.2 -66,-3.4 -2,-0.4 2,-0.5 -0.840 6.0-141.9-114.0 152.8 6.3 -16.2 11.9 74 74 A E E -AD 6 94A 71 20,-3.2 20,-3.0 -2,-0.3 2,-0.6 -0.941 10.7-161.0-113.5 129.6 6.0 -18.3 8.8 75 75 A V E -AD 5 93A 0 -70,-2.4 -70,-2.5 -2,-0.5 2,-0.5 -0.950 3.6-161.4-115.0 115.8 8.9 -20.3 7.5 76 76 A R E -AD 4 92A 55 16,-2.9 16,-1.7 -2,-0.6 2,-0.4 -0.837 15.9-178.7 -96.7 124.7 8.7 -21.4 3.9 77 77 A T E +AD 3 91A 1 -74,-2.3 -74,-1.9 -2,-0.5 -75,-0.4 -0.966 10.9 169.5-131.1 144.1 11.1 -24.3 3.0 78 78 A R E - D 0 90A 105 12,-1.7 12,-2.1 -2,-0.4 2,-1.0 -0.969 41.9-107.8-143.7 158.0 11.9 -26.2 -0.1 79 79 A L E + D 0 89A 5 50,-0.4 52,-0.5 -2,-0.3 10,-0.2 -0.796 38.1 175.5 -88.4 102.8 14.5 -28.7 -1.2 80 80 A A E + 0 0 21 8,-2.0 2,-0.4 -2,-1.0 9,-0.2 0.812 65.6 22.6 -79.4 -32.6 16.7 -26.5 -3.5 81 81 A E E + D 0 88A 102 7,-1.8 7,-2.4 -3,-0.1 2,-0.3 -0.999 60.9 178.0-140.2 139.1 19.3 -29.2 -4.2 82 82 A L E + D 0 87A 19 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.926 10.0 159.1-144.6 116.8 19.4 -33.0 -4.0 83 83 A S - 0 0 56 3,-3.0 35,-0.1 -2,-0.3 -2,-0.0 -0.606 56.7 -90.8-121.6-175.4 22.2 -35.3 -4.8 84 84 A S S S+ 0 0 58 -2,-0.2 34,-3.7 1,-0.2 3,-0.1 0.788 125.5 22.0 -70.2 -25.9 23.0 -38.9 -3.9 85 85 A R S S+ 0 0 120 32,-0.3 24,-1.1 1,-0.1 2,-0.3 0.429 122.9 44.1-121.0 -0.8 25.0 -37.8 -0.8 86 86 A A E - E 0 108A 24 22,-0.2 -3,-3.0 32,-0.1 2,-0.3 -0.970 50.0-163.3-147.4 161.5 23.8 -34.2 -0.1 87 87 A L E -DE 82 107A 2 20,-1.9 20,-3.4 -2,-0.3 2,-0.4 -0.978 5.9-159.0-141.3 151.3 20.7 -31.9 0.3 88 88 A L E -DE 81 106A 3 -7,-2.4 -8,-2.0 -2,-0.3 -7,-1.8 -0.947 7.9-166.2-137.7 114.9 20.3 -28.2 0.4 89 89 A F E -DE 79 105A 0 16,-2.4 16,-1.9 -2,-0.4 2,-0.4 -0.761 4.0-159.3 -99.4 145.6 17.2 -26.5 1.9 90 90 A R E -DE 78 104A 102 -12,-2.1 -12,-1.7 -2,-0.3 2,-0.3 -0.966 12.8-167.2-123.4 140.6 16.4 -22.9 1.3 91 91 A Y E -DE 77 103A 6 12,-3.2 12,-1.9 -2,-0.4 2,-0.4 -0.941 20.0-161.6-134.1 155.5 14.1 -20.9 3.6 92 92 A R E -DE 76 102A 78 -16,-1.7 -16,-2.9 -2,-0.3 2,-0.6 -0.997 12.0-160.7-131.8 122.9 12.2 -17.6 3.8 93 93 A V E +DE 75 101A 0 8,-3.0 7,-3.7 -2,-0.4 8,-1.6 -0.927 27.8 155.9-107.1 115.5 11.1 -16.4 7.2 94 94 A E E -DE 74 99A 15 -20,-3.0 -20,-3.2 -2,-0.6 2,-0.3 -0.825 37.0-145.3-135.8 174.4 8.3 -13.9 7.0 95 95 A R E > S- E 0 98A 43 3,-2.1 3,-1.9 -2,-0.3 -22,-0.1 -0.909 82.6 -26.8-143.2 109.1 5.4 -12.3 8.9 96 96 A E T 3 S- 0 0 176 -2,-0.3 3,-0.1 1,-0.3 -23,-0.0 0.943 129.2 -41.1 49.0 59.5 2.2 -11.3 7.0 97 97 A G T 3 S+ 0 0 60 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.137 113.4 116.6 80.6 -22.2 4.0 -10.8 3.7 98 98 A V E < - 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