==== 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 27-JUN-05 2CWZ . COMPND 2 MOLECULE: THIOESTERASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR A.A.PIOSZAK,K.MURAYAMA,M.SHIROUZU,S.YOKOYAMA,RIKEN STRUCTURA . 549 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25770.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 445 81.1 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 . 216 39.3 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 47 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 21.9 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 0 0 0 0 0 0 0 0 8 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 . 0 0 0 4 2 0 4 0 4 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 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 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 X 0 0 44 0, 0.0 54,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 137.1 60.2 29.1 44.8 2 2 A R - 0 0 118 52,-2.7 2,-0.1 1,-0.1 52,-0.1 -0.423 360.0 -88.2 -68.5 148.5 60.9 25.7 43.2 3 3 A P - 0 0 115 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 -0.378 39.2-134.4 -62.7 129.8 62.4 23.2 45.7 4 4 A I - 0 0 13 -2,-0.1 85,-0.1 -3,-0.1 3,-0.1 -0.722 25.8-112.5 -86.1 130.5 66.2 23.4 45.8 5 5 A P > - 0 0 69 0, 0.0 3,-2.1 0, 0.0 81,-0.2 -0.319 36.8-101.3 -61.5 142.3 67.9 19.9 45.7 6 6 A E T 3 S+ 0 0 177 1,-0.3 81,-0.2 79,-0.1 3,-0.1 -0.452 110.6 18.1 -64.2 133.4 69.7 19.0 48.9 7 7 A G T 3 S+ 0 0 33 79,-2.5 -1,-0.3 1,-0.3 80,-0.1 0.464 84.4 160.6 84.8 0.1 73.4 19.6 48.4 8 8 A Y < - 0 0 77 -3,-2.1 78,-3.0 78,-0.2 2,-0.3 -0.337 25.4-152.9 -56.8 131.4 72.9 21.8 45.4 9 9 A E E -A 85 0A 97 76,-0.2 2,-0.3 -3,-0.1 76,-0.2 -0.865 21.0-177.4-117.4 149.0 76.1 23.9 45.0 10 10 A A E -A 84 0A 11 74,-1.9 74,-2.9 -2,-0.3 2,-0.3 -0.973 14.9-154.9-134.8 145.8 76.9 27.3 43.5 11 11 A V E -A 83 0A 47 -2,-0.3 2,-0.4 72,-0.2 72,-0.2 -0.927 11.8-165.3-128.8 151.1 80.4 28.8 43.3 12 12 A F E -A 82 0A 4 70,-2.1 70,-3.1 -2,-0.3 2,-0.4 -0.998 13.4-172.2-132.2 128.7 82.0 32.2 43.1 13 13 A E E +A 81 0A 127 -2,-0.4 2,-0.3 68,-0.2 68,-0.2 -0.943 14.6 147.5-124.2 144.3 85.5 32.6 42.0 14 14 A T E -A 80 0A 31 66,-2.3 66,-2.8 -2,-0.4 2,-0.4 -0.905 42.3-106.5-156.8-178.2 87.7 35.8 42.0 15 15 A V E -A 79 0A 67 -2,-0.3 64,-0.2 64,-0.2 2,-0.2 -0.991 39.8-111.5-123.6 129.5 91.2 37.0 42.4 16 16 A V - 0 0 2 62,-2.8 61,-3.5 -2,-0.4 62,-0.1 -0.424 38.2-166.6 -62.8 124.3 92.2 38.9 45.6 17 17 A T > - 0 0 43 -2,-0.2 3,-2.4 59,-0.2 4,-0.1 -0.725 36.3-105.5-109.6 162.3 92.8 42.5 44.8 18 18 A P G > S+ 0 0 78 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.839 119.7 64.2 -54.5 -31.5 94.5 45.2 47.0 19 19 A E G 3 S+ 0 0 127 1,-0.3 4,-0.1 15,-0.0 -3,-0.0 0.643 94.9 61.8 -67.3 -14.0 91.0 46.6 47.6 20 20 A X G < S+ 0 0 12 -3,-2.4 15,-3.0 2,-0.1 -1,-0.3 0.316 81.4 104.9 -96.6 8.2 90.1 43.4 49.3 21 21 A T E < S-J 34 0B 12 -3,-1.5 2,-0.7 13,-0.2 13,-0.2 -0.395 88.8 -75.4 -86.4 167.0 92.6 43.5 52.2 22 22 A V E +J 31 0B 17 9,-1.4 8,-2.8 11,-1.1 9,-1.1 -0.468 69.4 146.8 -65.4 107.1 91.9 44.4 55.8 23 23 A R E -J 29 0B 109 -2,-0.7 2,-0.3 6,-0.2 12,-0.0 -0.949 24.6-165.4-147.2 121.6 91.4 48.2 55.9 24 24 A F E > -J 28 0B 14 4,-2.2 4,-2.5 -2,-0.3 2,-0.1 -0.724 28.2-104.0-110.7 158.5 89.1 50.1 58.3 25 25 A E T 4 S+ 0 0 53 -2,-0.3 2,-2.5 1,-0.2 -1,-0.1 -0.469 108.1 7.9 -70.8 149.1 87.6 53.6 58.4 26 26 A E T 4 S+ 0 0 129 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.0 -0.283 132.0 55.2 74.8 -55.5 89.4 55.6 61.2 27 27 A L T 4 S- 0 0 63 -2,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.812 88.9-161.6 -79.6 -33.0 92.1 52.9 61.7 28 28 A G E < +J 24 0B 20 -4,-2.5 -4,-2.2 2,-0.0 -1,-0.2 -0.446 49.6 7.0 85.0-160.0 93.4 52.5 58.2 29 29 A P E +J 23 0B 95 0, 0.0 -6,-0.2 0, 0.0 -7,-0.0 -0.299 59.2 160.9 -59.3 135.7 95.3 49.5 56.8 30 30 A V E + 0 0 24 -8,-2.8 -7,-0.2 1,-0.3 -9,-0.0 0.689 61.9 9.9-122.6 -55.0 95.6 46.6 59.2 31 31 A H E -J 22 0B 12 -9,-1.1 -9,-1.4 2,-0.2 2,-1.3 -0.997 59.4-136.0-136.7 132.4 96.6 43.4 57.3 32 32 A P E S+ 0 0 82 0, 0.0 2,-0.3 0, 0.0 -11,-0.1 -0.156 75.7 90.7 -78.0 42.9 97.7 42.9 53.7 33 33 A V E S- 0 0 8 -2,-1.3 -11,-1.1 42,-0.1 42,-0.2 -0.925 92.7 -65.4-137.8 162.2 95.4 39.9 53.1 34 34 A Y E -J 21 0B 0 40,-2.6 -13,-0.2 -2,-0.3 40,-0.2 -0.204 62.7-124.5 -45.3 119.1 91.9 38.9 52.0 35 35 A A > - 0 0 0 -15,-3.0 4,-2.1 1,-0.1 3,-0.4 -0.395 3.5-127.6 -75.6 148.1 89.6 40.5 54.6 36 36 A T H > S+ 0 0 6 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.907 111.0 53.1 -60.1 -42.5 87.0 38.5 56.5 37 37 A Y H > S+ 0 0 12 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.789 108.3 50.5 -66.6 -25.5 84.3 41.0 55.6 38 38 A W H > S+ 0 0 52 -3,-0.4 4,-2.2 -18,-0.2 -1,-0.2 0.869 109.0 51.1 -76.5 -36.8 85.2 40.5 51.9 39 39 A X H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.911 109.3 52.0 -64.7 -38.9 85.0 36.7 52.3 40 40 A V H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.920 106.5 52.7 -62.1 -44.7 81.6 37.2 53.9 41 41 A K H X S+ 0 0 27 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.931 112.1 45.9 -56.6 -45.5 80.4 39.3 50.9 42 42 A H H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.801 109.6 53.2 -70.6 -28.1 81.5 36.5 48.6 43 43 A X H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.877 109.7 49.5 -72.6 -36.2 79.9 33.8 50.7 44 44 A E H X S+ 0 0 19 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.902 111.1 51.1 -65.5 -39.3 76.6 35.8 50.5 45 45 A L H X S+ 0 0 0 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.933 110.9 45.8 -63.1 -48.1 77.2 36.0 46.7 46 46 A A H X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.904 112.0 53.6 -62.6 -40.0 77.7 32.3 46.3 47 47 A G H >X S+ 0 0 0 -4,-2.4 3,-1.0 1,-0.2 4,-0.9 0.883 106.4 51.1 -62.1 -39.5 74.7 31.7 48.6 48 48 A R H 3X S+ 0 0 26 -4,-2.1 4,-2.0 1,-0.2 3,-0.5 0.856 100.7 62.7 -67.3 -33.0 72.5 33.9 46.4 49 49 A K H 3< S+ 0 0 54 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.697 97.4 61.3 -65.8 -14.9 73.6 32.0 43.3 50 50 A I H << S+ 0 0 0 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.893 110.1 36.1 -77.2 -40.8 71.9 29.0 44.9 51 51 A I H >X S+ 0 0 0 -4,-0.9 3,-1.9 -3,-0.5 4,-1.3 0.775 97.7 79.2 -85.2 -27.1 68.4 30.4 45.0 52 52 A L T 3< S+ 0 0 66 -4,-2.0 3,-0.5 1,-0.3 -1,-0.2 0.862 90.9 52.8 -50.0 -45.0 68.4 32.4 41.7 53 53 A P T 34 S+ 0 0 61 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.640 115.8 42.4 -68.3 -11.5 67.7 29.4 39.5 54 54 A F T <4 S+ 0 0 27 -3,-1.9 -52,-2.7 -4,-0.1 -2,-0.2 0.561 81.7 113.7-111.6 -12.6 64.7 28.4 41.6 55 55 A L < - 0 0 30 -4,-1.3 2,-0.2 -3,-0.5 3,-0.1 -0.415 58.0-141.1 -64.5 132.1 63.0 31.8 42.3 56 56 A E > - 0 0 89 1,-0.2 3,-2.5 -2,-0.1 -2,-0.1 -0.601 41.9 -64.8 -92.7 156.5 59.6 32.0 40.7 57 57 A E T 3 S+ 0 0 121 1,-0.3 -1,-0.2 -2,-0.2 3,-0.1 -0.037 124.2 17.7 -41.0 131.2 58.3 35.1 39.0 58 58 A G T 3 S+ 0 0 43 1,-0.3 62,-3.4 -3,-0.1 63,-0.4 0.299 98.8 120.2 88.0 -10.2 57.7 37.9 41.5 59 59 A E E < -B 119 0A 45 -3,-2.5 2,-0.3 60,-0.3 -1,-0.3 -0.549 37.5-176.2 -90.2 155.9 59.9 36.4 44.2 60 60 A E E -B 118 0A 22 58,-2.3 58,-2.5 -2,-0.2 2,-0.4 -0.954 16.3-137.3-144.6 159.3 63.1 37.8 45.8 61 61 A G E -B 117 0A 0 -2,-0.3 2,-0.4 56,-0.2 56,-0.2 -0.964 14.8-168.4-123.3 140.0 65.7 36.8 48.3 62 62 A I E -B 116 0A 38 54,-2.2 54,-2.6 -2,-0.4 2,-0.2 -0.982 28.5-110.9-128.2 140.8 67.2 38.8 51.1 63 63 A G E +B 115 0A 32 -2,-0.4 52,-0.2 52,-0.2 3,-0.1 -0.505 39.8 164.1 -70.2 133.0 70.2 38.1 53.3 64 64 A S E + 0 0 12 50,-2.8 145,-2.4 1,-0.4 2,-0.3 0.674 59.6 14.7-119.2 -33.7 69.2 37.3 56.9 65 65 A Y E +BC 114 208A 23 49,-1.8 49,-2.1 143,-0.2 -1,-0.4 -0.999 52.8 179.8-149.8 144.4 72.3 35.7 58.5 66 66 A V E +BC 113 207A 5 141,-2.1 141,-2.7 -2,-0.3 2,-0.3 -0.993 2.7 176.5-143.5 145.6 76.0 35.2 57.8 67 67 A E E +BC 112 206A 48 45,-1.5 45,-1.4 -2,-0.3 2,-0.3 -0.985 5.8 173.7-149.1 137.6 78.7 33.4 59.8 68 68 A A E -BC 111 205A 0 137,-2.9 137,-2.1 -2,-0.3 2,-0.5 -0.958 19.9-160.4-154.2 133.2 82.3 32.9 58.9 69 69 A R E -BC 110 204A 73 41,-2.9 41,-1.6 -2,-0.3 2,-0.9 -0.965 21.7-141.8-112.2 122.1 85.4 31.5 60.6 70 70 A H E +B 109 0A 28 133,-2.2 39,-0.3 -2,-0.5 3,-0.1 -0.764 30.1 165.4 -88.3 108.0 88.7 32.6 58.9 71 71 A L + 0 0 94 37,-1.7 2,-0.3 -2,-0.9 38,-0.2 0.807 60.3 6.3 -92.8 -37.0 91.0 29.6 59.0 72 72 A A S S- 0 0 28 36,-1.4 2,-0.2 34,-0.1 -1,-0.2 -0.900 75.4-104.0-142.4 171.3 93.8 30.6 56.5 73 73 A S - 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