==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-MAY-06 2H4U . COMPND 2 MOLECULE: THIOESTERASE SUPERFAMILY MEMBER 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.J.OGG,J.UPPENBERG,C.ARROWSMITH,H.BERGLUND,A.EDWARDS,M.EHN, . 493 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 81.5 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 . 221 44.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 0.8 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 . 50 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0 0 0 0 0 0 0 0 0 4 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 . 8 0 0 1 6 0 4 4 8 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 0 0 0 0 0 0 1 1 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 19 A R 0 0 205 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.6 -12.8 -16.8 -6.1 2 20 A N > - 0 0 39 150,-0.1 3,-1.7 1,-0.0 149,-0.2 -0.098 360.0 -73.5 -80.6-172.3 -12.7 -17.7 -9.8 3 21 A F G > S+ 0 0 0 150,-2.6 3,-1.7 147,-0.5 151,-0.1 0.731 121.5 70.3 -65.3 -24.5 -9.5 -18.0 -11.9 4 22 A E G > S+ 0 0 55 149,-0.4 3,-2.5 1,-0.3 -1,-0.3 0.625 71.2 90.9 -72.5 -7.6 -8.6 -14.3 -12.1 5 23 A R G X S+ 0 0 79 -3,-1.7 3,-1.9 1,-0.3 -1,-0.3 0.823 76.5 68.6 -44.7 -31.7 -7.8 -14.4 -8.4 6 24 A V G < S+ 0 0 0 -3,-1.7 3,-0.3 1,-0.3 -1,-0.3 0.678 93.5 55.9 -67.4 -15.7 -4.3 -15.3 -9.8 7 25 A L G X S+ 0 0 14 -3,-2.5 3,-2.3 1,-0.2 -1,-0.3 0.323 71.6 115.2 -96.5 5.8 -4.1 -11.7 -11.1 8 26 A G T < S+ 0 0 57 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.753 76.5 47.5 -48.2 -32.7 -4.7 -10.1 -7.7 9 27 A K T 3 S+ 0 0 107 -3,-0.3 2,-0.4 -4,-0.1 16,-0.3 0.386 81.6 111.8 -96.9 1.6 -1.2 -8.5 -7.6 10 28 A I < - 0 0 32 -3,-2.3 2,-0.5 14,-0.1 14,-0.2 -0.615 57.4-145.5 -77.4 128.6 -1.1 -6.9 -11.1 11 29 A T E -A 23 0A 84 12,-2.4 12,-2.4 -2,-0.4 2,-0.6 -0.843 7.8-135.4 -96.7 129.5 -1.1 -3.2 -11.0 12 30 A L E +A 22 0A 104 -2,-0.5 10,-0.2 10,-0.2 3,-0.1 -0.741 24.1 178.4 -77.2 118.0 -2.9 -1.3 -13.8 13 31 A V E - 0 0 73 8,-2.5 2,-0.3 -2,-0.6 9,-0.2 0.873 61.1 -21.0 -90.8 -45.8 -0.5 1.6 -14.9 14 32 A S E -A 21 0A 53 7,-1.6 7,-2.6 2,-0.0 2,-0.4 -0.936 44.1-156.3-164.2 143.0 -2.6 3.1 -17.8 15 33 A A E +A 20 0A 62 -2,-0.3 5,-0.2 5,-0.2 38,-0.0 -0.991 29.5 157.7-116.4 130.9 -5.4 2.3 -20.2 16 34 A A E > -A 19 0A 44 3,-2.6 3,-2.3 -2,-0.4 40,-0.1 -0.936 55.3 -63.0-144.4 161.9 -5.5 4.4 -23.4 17 35 A P T 3 S- 0 0 117 0, 0.0 40,-0.1 0, 0.0 37,-0.1 -0.297 123.5 -3.8 -51.6 122.5 -7.0 3.9 -26.9 18 36 A G T 3 S+ 0 0 24 35,-0.5 70,-2.2 69,-0.1 2,-0.3 0.404 125.2 74.4 74.7 0.2 -5.1 0.9 -28.4 19 37 A K E < +AB 16 87A 85 -3,-2.3 -3,-2.6 68,-0.2 2,-0.4 -0.965 46.7 178.9-154.2 131.9 -2.7 0.4 -25.5 20 38 A V E -AB 15 86A 0 66,-2.3 66,-1.9 -2,-0.3 2,-0.5 -0.986 10.1-162.9-126.8 136.0 -2.8 -0.9 -21.9 21 39 A I E +AB 14 85A 34 -7,-2.6 -8,-2.5 -2,-0.4 -7,-1.6 -0.986 12.7 171.5-118.9 120.0 0.2 -1.1 -19.5 22 40 A C E -AB 12 84A 0 62,-3.2 62,-2.9 -2,-0.5 2,-0.3 -0.795 11.6-160.2-109.8 168.0 0.2 -3.3 -16.4 23 41 A E E +AB 11 83A 40 -12,-2.4 -12,-2.4 -2,-0.3 2,-0.3 -0.919 9.7 177.5-136.0 164.7 3.1 -4.1 -14.0 24 42 A M E - B 0 82A 6 58,-2.2 58,-3.7 -2,-0.3 2,-0.5 -0.973 28.4-131.6-161.4 157.8 3.8 -6.8 -11.5 25 43 A K E - B 0 81A 91 -16,-0.3 2,-0.7 -2,-0.3 56,-0.2 -0.961 35.6-124.8-106.6 123.7 6.4 -8.2 -9.0 26 44 A V - 0 0 0 54,-2.7 53,-3.3 -2,-0.5 2,-0.2 -0.642 35.6-177.0 -76.4 115.2 6.8 -11.9 -9.5 27 45 A E > - 0 0 78 -2,-0.7 3,-2.6 51,-0.2 4,-0.4 -0.609 46.2 -92.2 -99.2 169.4 6.2 -13.5 -6.1 28 46 A E G > S+ 0 0 83 1,-0.3 3,-2.1 -2,-0.2 97,-0.5 0.873 125.6 63.0 -47.8 -44.0 6.5 -17.2 -5.2 29 47 A E G 3 S+ 0 0 52 1,-0.3 -1,-0.3 95,-0.2 98,-0.1 0.634 103.4 49.5 -57.2 -18.4 2.8 -17.5 -6.0 30 48 A H G < S+ 0 0 1 -3,-2.6 8,-2.2 94,-0.1 -1,-0.3 0.459 99.6 88.9 -98.8 -5.6 3.5 -16.5 -9.6 31 49 A T B < -L 37 0B 5 -3,-2.1 94,-2.4 -4,-0.4 95,-0.4 -0.338 64.7-128.9 -98.9 170.6 6.4 -18.9 -10.2 32 50 A N > - 0 0 32 4,-2.1 3,-1.3 92,-0.2 -1,-0.1 -0.252 51.4 -77.8 -94.7-166.8 7.1 -22.4 -11.5 33 51 A A T 3 S+ 0 0 83 1,-0.2 -2,-0.0 2,-0.1 5,-0.0 0.718 131.9 53.8 -66.1 -21.3 9.2 -25.2 -9.8 34 52 A I T 3 S- 0 0 122 2,-0.2 -1,-0.2 3,-0.0 3,-0.1 0.339 119.1-108.2 -98.5 4.4 12.4 -23.5 -11.0 35 53 A G S < S+ 0 0 27 -3,-1.3 43,-1.6 1,-0.3 2,-0.3 0.889 80.4 113.2 69.6 39.6 11.4 -20.1 -9.5 36 54 A T B S-M 77 0C 27 41,-0.2 -4,-2.1 -8,-0.1 -1,-0.3 -0.931 82.3 -67.1-132.3 161.8 10.6 -18.1 -12.6 37 55 A L B -L 31 0B 14 39,-3.4 -6,-0.2 -2,-0.3 39,-0.2 -0.259 60.4-116.4 -51.0 117.5 7.4 -16.7 -14.0 38 56 A H >> - 0 0 2 -8,-2.2 4,-2.1 1,-0.1 3,-1.0 -0.363 13.0-132.3 -60.7 132.9 5.2 -19.7 -14.8 39 57 A G H 3> S+ 0 0 8 1,-0.3 4,-2.2 2,-0.2 -1,-0.1 0.772 107.0 55.8 -56.9 -30.6 4.4 -19.9 -18.5 40 58 A G H 3> S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.795 105.3 51.6 -73.8 -28.6 0.7 -20.5 -17.8 41 59 A L H <> S+ 0 0 0 -3,-1.0 4,-2.7 2,-0.2 -2,-0.2 0.917 108.4 51.8 -73.3 -42.6 0.6 -17.2 -15.8 42 60 A T H X S+ 0 0 3 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.944 109.2 49.7 -52.4 -52.0 2.2 -15.4 -18.7 43 61 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.881 111.0 50.2 -54.2 -39.9 -0.5 -16.8 -21.0 44 62 A T H X S+ 0 0 0 -4,-1.6 4,-2.7 118,-0.2 -1,-0.2 0.908 109.9 50.8 -65.0 -41.3 -3.1 -15.7 -18.4 45 63 A L H X S+ 0 0 0 -4,-2.7 4,-3.4 2,-0.2 5,-0.4 0.977 110.6 47.5 -59.6 -61.1 -1.6 -12.2 -18.4 46 64 A V H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 5,-0.3 0.891 112.9 50.2 -41.7 -49.9 -1.6 -12.0 -22.3 47 65 A D H X S+ 0 0 13 -4,-2.3 4,-1.5 -5,-0.2 -1,-0.2 0.954 118.4 39.4 -60.6 -44.0 -5.3 -13.2 -22.3 48 66 A N H X S+ 0 0 31 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.915 115.2 45.8 -75.4 -49.4 -6.2 -10.6 -19.6 49 67 A I H X S+ 0 0 0 -4,-3.4 4,-1.8 2,-0.2 -1,-0.2 0.846 113.9 50.7 -65.9 -33.1 -4.2 -7.5 -20.7 50 68 A S H X S+ 0 0 0 -4,-1.8 4,-1.5 -5,-0.4 -1,-0.2 0.889 108.5 50.5 -75.6 -38.3 -5.2 -7.9 -24.3 51 69 A T H X S+ 0 0 22 -4,-1.5 4,-1.6 -5,-0.3 -1,-0.2 0.910 109.7 52.9 -60.6 -40.0 -8.9 -8.2 -23.4 52 70 A M H X S+ 0 0 45 -4,-2.0 4,-1.1 1,-0.2 -2,-0.2 0.886 106.2 52.8 -59.7 -40.3 -8.4 -5.0 -21.3 53 71 A A H < S+ 0 0 0 -4,-1.8 -35,-0.5 1,-0.2 -1,-0.2 0.831 106.0 54.3 -64.9 -33.8 -6.9 -3.3 -24.4 54 72 A L H >< S+ 0 0 0 -4,-1.5 3,-1.1 1,-0.2 7,-0.3 0.847 102.4 56.6 -68.3 -38.6 -10.0 -4.3 -26.4 55 73 A L H 3< S+ 0 0 81 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.820 85.8 82.0 -61.8 -34.0 -12.3 -2.6 -23.8 56 74 A C T 3< S+ 0 0 40 -4,-1.1 -1,-0.2 -40,-0.1 2,-0.2 0.454 83.9 77.3 -52.1 -5.0 -10.5 0.7 -24.3 57 75 A T S < S- 0 0 54 -3,-1.1 -3,-0.0 2,-0.4 -41,-0.0 -0.654 97.7-103.1-107.9 167.0 -12.6 1.4 -27.4 58 76 A E S S+ 0 0 201 1,-0.2 2,-1.7 -2,-0.2 -1,-0.1 0.932 123.4 58.4 -55.0 -51.8 -16.3 2.6 -27.9 59 77 A R S S- 0 0 116 1,-0.1 2,-0.8 2,-0.1 -2,-0.4 -0.718 77.6-178.9 -69.8 89.5 -17.1 -1.0 -28.7 60 78 A G + 0 0 36 -2,-1.7 -5,-0.2 -4,-0.1 -1,-0.1 -0.431 24.8 149.3 -88.4 52.3 -15.8 -2.1 -25.3 61 79 A A - 0 0 22 -2,-0.8 -2,-0.1 -7,-0.3 -4,-0.1 -0.844 39.3-156.9 -93.3 123.1 -16.6 -5.7 -26.3 62 80 A P - 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -8,-0.1 0.798 27.1-162.9 -67.9 -35.1 -14.3 -8.3 -24.7 63 81 A G - 0 0 18 55,-0.1 2,-0.4 -9,-0.1 57,-0.2 0.236 24.8 -79.3 67.3 165.5 -14.8 -11.1 -27.3 64 82 A V E -C 119 0A 91 55,-2.3 55,-3.3 57,-0.3 2,-0.1 -0.833 48.1-105.5 -99.1 137.2 -14.0 -14.8 -27.0 65 83 A S E +C 118 0A 22 -2,-0.4 53,-0.2 53,-0.2 3,-0.1 -0.379 40.9 167.5 -59.5 134.9 -10.5 -16.1 -27.4 66 84 A V E + 0 0 2 51,-2.8 128,-2.9 1,-0.3 2,-0.4 0.741 64.7 1.3-111.2 -57.8 -9.8 -17.9 -30.7 67 85 A D E +CD 117 193A 6 50,-0.9 50,-3.0 126,-0.2 -1,-0.3 -1.000 58.7 176.8-140.3 132.4 -6.0 -18.3 -31.1 68 86 A M E -CD 116 192A 2 124,-2.5 124,-2.7 -2,-0.4 2,-0.3 -0.987 2.4-177.8-131.5 143.7 -3.2 -17.2 -28.8 69 87 A N E -CD 115 191A 9 46,-2.1 46,-2.0 -2,-0.3 2,-0.4 -0.984 4.8-167.9-133.4 144.8 0.6 -17.9 -29.3 70 88 A I E -CD 114 190A 0 120,-2.9 120,-2.2 -2,-0.3 2,-0.5 -1.000 8.1-158.8-136.4 136.1 3.4 -16.9 -26.9 71 89 A T E -CD 113 189A 0 42,-2.6 42,-2.0 -2,-0.4 2,-0.6 -0.969 12.3-150.9-113.4 124.9 7.1 -16.9 -27.5 72 90 A Y E +C 112 0A 29 116,-2.3 40,-0.3 -2,-0.5 39,-0.1 -0.871 22.8 167.8-102.2 115.9 9.2 -17.0 -24.4 73 91 A M + 0 0 13 38,-1.8 39,-0.2 -2,-0.6 -1,-0.2 0.769 63.2 1.8-104.6 -31.1 12.6 -15.3 -24.9 74 92 A S S S- 0 0 42 37,-1.9 -1,-0.3 35,-0.1 2,-0.0 -0.978 77.9 -99.2-156.6 148.5 14.0 -15.0 -21.4 75 93 A P - 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E 0 98A 31 -70,-2.2 10,-0.2 -2,-0.4 3,-0.1 -0.815 23.1-176.5 -86.7 121.0 -4.4 -3.4 -30.3 89 107 A L E - 0 0 44 8,-2.4 2,-0.3 -2,-0.6 396,-0.2 0.850 68.6 -11.9 -85.8 -40.1 -3.3 -4.4 -33.8 90 108 A K E - E 0 97A 87 7,-1.5 7,-2.5 2,-0.0 2,-0.5 -0.914 51.6-161.5-161.9 136.4 -6.7 -4.3 -35.4 91 109 A Q E + E 0 96A 64 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.917 26.3 166.5-121.9 101.1 -10.4 -4.1 -34.3 92 110 A G - 0 0 23 3,-2.5 -2,-0.0 -2,-0.5 28,-0.0 -0.259 51.1 -90.2 -95.3-167.7 -12.8 -5.2 -36.9 93 111 A K S S+ 0 0 177 1,-0.1 3,-0.1 -2,-0.1 -1,-0.0 0.850 120.7 12.0 -70.0 -37.8 -16.5 -6.1 -36.8 94 112 A T S S+ 0 0 28 1,-0.2 26,-1.8 25,-0.1 2,-0.4 0.650 127.0 43.3-120.4 -25.3 -16.0 -9.8 -36.1 95 113 A L E - F 0 119A 16 24,-0.2 -3,-2.5 353,-0.1 2,-0.4 -0.976 54.2-170.2-133.4 138.9 -12.3 -10.2 -35.2 96 114 A A E -EF 91 118A 1 22,-2.4 22,-2.7 -2,-0.4 2,-0.4 -0.962 7.9-160.0-125.7 147.2 -9.9 -8.3 -33.0 97 115 A F E +EF 90 117A 6 -7,-2.5 -8,-2.4 -2,-0.4 -7,-1.5 -0.986 11.4 178.3-131.9 133.1 -6.1 -8.9 -32.8 98 116 A T E -EF 88 116A 1 18,-2.6 18,-2.5 -2,-0.4 2,-0.3 -0.960 16.9-149.6-136.4 151.9 -3.8 -7.8 -30.1 99 117 A S E -EF 87 115A 9 -12,-2.5 -12,-2.9 -2,-0.3 2,-0.4 -0.916 11.3-162.4-115.8 147.2 -0.1 -8.1 -29.2 100 118 A V E -EF 86 114A 0 14,-2.4 14,-3.0 -2,-0.3 2,-0.5 -0.985 1.7-165.7-134.0 120.1 1.3 -8.3 -25.7 101 119 A D E -EF 85 113A 38 -16,-2.5 -16,-2.7 -2,-0.4 2,-0.5 -0.933 4.5-161.0-100.7 129.4 5.0 -7.7 -24.7 102 120 A L E +EF 84 112A 0 10,-2.5 9,-2.9 -2,-0.5 10,-1.5 -0.939 24.0 174.8-102.1 127.5 6.2 -8.7 -21.2 103 121 A T E -EF 83 110A 26 -20,-2.8 -20,-2.8 -2,-0.5 2,-0.5 -0.926 39.1-100.0-132.3 156.1 9.4 -6.8 -20.4 104 122 A N E > -E 82 0A 18 5,-3.0 4,-3.1 -2,-0.3 -22,-0.2 -0.661 29.4-145.0 -70.7 121.7 11.8 -6.4 -17.5 105 123 A K T 4 S+ 0 0 101 -24,-2.4 -1,-0.2 -2,-0.5 -23,-0.1 0.920 96.8 44.3 -56.6 -46.6 10.9 -3.1 -15.8 106 124 A A T 4 S+ 0 0 93 -25,-0.5 -1,-0.2 1,-0.2 -24,-0.1 0.954 129.7 20.8 -63.0 -51.8 14.6 -2.3 -15.0 107 125 A T T 4 S- 0 0 92 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.596 87.4-131.4 -99.7 -16.0 16.2 -3.2 -18.3 108 126 A G < + 0 0 48 -4,-3.1 -3,-0.1 1,-0.3 -2,-0.1 0.234 56.0 150.8 80.3 -15.9 13.4 -3.1 -20.8 109 127 A K - 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