==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-JUL-08 3DOI . COMPND 2 MOLECULE: ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR M.LEVISSON,L.SUN,S.HENDRIKS,B.W.DIJKSTRA,J.VAN DER OOST, . 746 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32241.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 1 0.1 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 . 69 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 6 2 0 0 2 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 2 1 2 3 1 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 1 0 7 3 4 1 0 2 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 . 2 0 2 0 0 2 0 2 0 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 21 A V 0 0 80 0, 0.0 23,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 114.3 17.7 -37.4 66.3 2 22 A K - 0 0 140 21,-1.6 2,-0.3 1,-0.2 22,-0.2 0.903 360.0 -22.3 -64.0 -49.0 19.3 -37.2 62.8 3 23 A S E -A 23 0A 15 20,-1.1 20,-2.6 2,-0.0 2,-0.4 -0.997 37.0-139.4-162.3 154.4 20.0 -33.4 62.3 4 24 A V E -A 22 0A 3 -2,-0.3 125,-3.7 18,-0.2 126,-1.6 -0.961 28.1-169.0-127.3 117.2 19.3 -29.8 63.2 5 25 A T E -Ab 21 130A 18 16,-3.1 16,-3.1 -2,-0.4 2,-0.3 -0.904 14.2-147.2-113.2 120.2 19.3 -27.5 60.2 6 26 A L E -Ab 20 131A 0 124,-3.5 126,-1.0 -2,-0.5 2,-0.5 -0.682 18.7-152.5 -75.5 137.9 19.3 -23.7 60.3 7 27 A I E -Ab 19 132A 3 12,-2.7 11,-3.2 -2,-0.3 12,-1.3 -0.968 9.8-167.5-117.8 127.8 17.4 -22.2 57.4 8 28 A T E -Ab 17 133A 2 124,-1.1 126,-2.5 -2,-0.5 2,-0.3 -0.880 5.8-177.7-114.5 150.1 18.1 -18.8 55.9 9 29 A K E -A 16 0A 66 7,-1.7 7,-2.1 -2,-0.4 2,-0.7 -0.942 31.6-114.1-138.7 151.4 16.1 -16.7 53.5 10 30 A V E -A 15 0A 4 -2,-0.3 5,-0.3 5,-0.2 181,-0.1 -0.852 34.7-170.7 -97.5 115.0 17.0 -13.3 52.0 11 31 A F E > -A 14 0A 31 3,-2.9 3,-4.3 -2,-0.7 182,-0.0 -0.680 43.3 -92.9 -97.9 156.0 14.6 -10.6 53.3 12 32 A P T 3 S+ 0 0 23 0, 0.0 181,-0.6 0, 0.0 182,-0.1 0.788 129.9 43.2 -31.2 -44.9 14.4 -7.1 51.9 13 33 A E T 3 S- 0 0 82 1,-0.3 2,-0.2 179,-0.2 179,-0.1 0.309 129.1 -75.6 -92.5 4.8 16.9 -6.0 54.6 14 34 A G E < -A 11 0A 1 -3,-4.3 -3,-2.9 74,-0.1 -1,-0.3 -0.711 68.2 -35.3 130.9-180.0 19.3 -9.0 54.3 15 35 A E E +A 10 0A 0 175,-1.4 74,-1.7 -5,-0.3 75,-0.4 -0.577 56.4 178.7 -79.2 140.3 19.6 -12.7 55.0 16 36 A K E -AC 9 88A 14 -7,-2.1 -7,-1.7 -2,-0.2 2,-0.5 -0.952 38.9-107.3-134.6 153.3 18.1 -13.8 58.3 17 37 A V E +A 8 0A 1 70,-2.3 -9,-0.3 -2,-0.3 3,-0.1 -0.768 44.7 173.3 -80.2 127.1 17.9 -17.2 60.0 18 38 A C E + 0 0 7 -11,-3.2 62,-2.7 -2,-0.5 2,-0.3 0.653 50.8 2.3-118.4 -22.7 14.2 -17.8 59.5 19 39 A A E -AD 7 79A 0 -12,-1.3 -12,-2.7 60,-0.2 2,-0.4 -0.980 52.9-136.7-155.5 168.4 13.6 -21.4 60.7 20 40 A V E -AD 6 78A 0 58,-1.8 58,-2.8 -2,-0.3 2,-0.5 -0.999 17.0-158.8-130.6 129.7 15.1 -24.5 62.2 21 41 A V E -AD 5 77A 3 -16,-3.1 -16,-3.1 -2,-0.4 2,-0.5 -0.948 3.8-161.9-114.0 125.0 14.4 -28.0 60.9 22 42 A I E -AD 4 76A 0 54,-3.2 54,-2.8 -2,-0.5 2,-0.7 -0.913 8.9-146.8-107.4 129.0 14.9 -31.0 63.1 23 43 A E E -AD 3 75A 30 -20,-2.6 -21,-1.6 -2,-0.5 -20,-1.1 -0.864 16.1-163.6 -97.2 109.2 15.2 -34.5 61.6 24 44 A Y E - 0 0 1 50,-3.3 4,-0.1 -2,-0.7 97,-0.0 -0.698 28.3-123.4 -87.5 139.8 13.8 -37.2 63.9 25 45 A P E S+ 0 0 83 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.866 99.9 32.1 -50.5 -40.6 14.5 -40.9 63.4 26 46 A V E S- 0 0 55 1,-0.1 -2,-0.2 48,-0.1 2,-0.1 -0.570 99.2 -90.6-106.3 176.4 10.7 -41.5 63.2 27 47 A E E - 0 0 57 -2,-0.2 89,-0.8 -4,-0.1 90,-0.4 -0.302 38.6-161.2 -73.7 169.5 7.8 -39.4 62.0 28 48 A I E -ED 115 73A 1 45,-0.7 45,-1.4 87,-0.2 2,-0.6 -0.975 16.8-125.8-153.0 140.5 6.0 -37.0 64.3 29 49 A D E > - D 0 72A 18 85,-0.7 3,-0.7 -2,-0.3 43,-0.3 -0.859 11.7-169.4 -91.7 124.7 2.6 -35.3 64.1 30 50 A G G > S+ 0 0 6 41,-3.1 3,-0.9 -2,-0.6 42,-0.2 0.535 75.2 94.1 -81.8 -12.8 2.6 -31.5 64.5 31 51 A Q G 3 S+ 0 0 149 40,-1.1 -1,-0.2 1,-0.3 41,-0.1 0.811 102.0 29.3 -39.4 -31.8 -1.2 -31.8 64.8 32 52 A K G < S+ 0 0 110 -3,-0.7 -1,-0.3 39,-0.2 -2,-0.2 0.361 101.8 105.8-114.0 -6.1 -0.1 -31.9 68.5 33 53 A L < - 0 0 20 -3,-0.9 23,-0.1 23,-0.1 3,-0.1 -0.092 42.7-178.8 -76.5-178.0 3.2 -29.8 68.4 34 54 A S > - 0 0 43 21,-0.1 3,-1.6 1,-0.1 4,-0.1 -0.858 38.2-110.6 176.1 138.7 3.5 -26.2 69.7 35 55 A P G > S+ 0 0 43 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.816 108.8 64.5 -51.8 -42.4 6.2 -23.4 70.0 36 56 A D G 3 S+ 0 0 79 1,-0.3 3,-0.0 -3,-0.1 -3,-0.0 0.354 89.4 69.5 -68.8 7.7 6.5 -23.6 73.8 37 57 A Q G < S+ 0 0 31 -3,-1.6 73,-3.2 73,-0.1 74,-0.9 0.426 101.8 50.3 -97.3 1.7 7.9 -27.1 73.6 38 58 A F E < -G 109 0B 8 -3,-1.6 2,-0.4 71,-0.3 71,-0.2 -0.888 63.1-151.5-147.0 154.1 11.1 -25.9 72.1 39 59 A S E -G 108 0B 16 69,-2.4 69,-1.9 -2,-0.3 2,-0.5 -0.992 6.4-171.5-139.9 134.3 13.8 -23.4 72.4 40 60 A V E +GH 107 51B 1 11,-0.5 11,-2.5 -2,-0.4 2,-0.4 -0.960 10.9 179.1-126.9 122.5 16.0 -21.7 69.9 41 61 A K E -GH 106 50B 5 65,-2.9 65,-2.1 -2,-0.5 2,-0.4 -0.948 14.9-153.8-129.1 147.5 19.0 -19.5 70.7 42 62 A V E -GH 105 49B 2 7,-2.1 7,-1.8 -2,-0.4 2,-0.5 -0.878 21.5-125.6-109.2 140.5 21.7 -17.5 68.8 43 63 A K E - H 0 48B 49 61,-3.1 61,-0.3 -2,-0.4 2,-0.3 -0.747 24.1-170.9 -86.6 133.1 25.2 -16.7 70.1 44 64 A T - 0 0 46 3,-3.4 3,-0.4 -2,-0.5 2,-0.2 -0.813 67.8 -56.6-155.2 116.8 26.0 -13.0 70.0 45 65 A G S S- 0 0 56 -2,-0.3 -2,-0.0 1,-0.2 3,-0.0 -0.491 121.2 -12.0 -92.3 -33.5 28.9 -12.9 70.6 46 66 A D S S+ 0 0 140 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.234 124.4 54.0-112.2 11.5 29.6 -14.5 74.0 47 67 A T S S- 0 0 96 -3,-0.4 -3,-3.4 -5,-0.0 2,-0.3 -0.939 77.7-120.2-134.5 164.1 26.0 -14.9 75.2 48 68 A Y E -H 43 0B 25 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.782 21.3-167.3 -99.7 145.6 22.9 -16.4 73.8 49 69 A S E -H 42 0B 34 -7,-1.8 -7,-2.1 -2,-0.3 2,-0.3 -0.952 29.1 -99.9-127.8 154.0 19.7 -14.6 73.1 50 70 A S E -H 41 0B 74 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.555 21.1-154.6 -75.7 130.2 16.2 -16.0 72.4 51 71 A R E -H 40 0B 7 -11,-2.5 -11,-0.5 -2,-0.3 2,-0.5 -0.828 29.0-123.4 -87.4 141.9 14.9 -16.3 68.9 52 72 A T - 0 0 69 -2,-0.4 29,-3.4 29,-0.3 2,-0.6 -0.826 15.1-139.8 -99.8 125.9 11.2 -16.3 69.1 53 73 A I E +F 80 0A 29 -2,-0.5 27,-0.3 27,-0.3 26,-0.1 -0.733 19.7 179.8 -88.5 118.3 9.3 -19.2 67.5 54 74 A T E + 0 0 59 25,-2.1 2,-0.2 -2,-0.6 26,-0.2 0.935 64.5 6.5 -86.0 -50.7 6.1 -18.1 65.7 55 75 A K E -F 79 0A 116 24,-0.8 24,-0.5 -21,-0.1 2,-0.3 -0.716 57.3-156.0-118.0 173.5 4.7 -21.5 64.4 56 76 A V E +F 78 0A 19 -2,-0.2 2,-0.3 22,-0.2 22,-0.2 -0.914 27.0 142.9-147.8 136.9 5.5 -25.2 64.7 57 77 A Y E -F 77 0A 13 20,-1.5 20,-3.3 -2,-0.3 2,-0.4 -0.987 33.4-123.6-160.4 166.4 4.6 -27.9 62.2 58 78 A A E +F 76 0A 1 -2,-0.3 9,-0.3 18,-0.2 14,-0.3 -0.939 28.4 151.1-127.0 150.3 5.8 -31.2 60.6 59 79 A N E -F 75 0A 6 16,-2.0 16,-1.6 -2,-0.4 12,-0.1 -0.906 44.8-123.8-152.9 174.2 6.3 -32.5 57.0 60 80 A N S S+ 0 0 79 -2,-0.3 13,-0.1 13,-0.2 16,-0.1 0.625 97.4 75.6-100.6 -18.4 8.4 -35.0 55.1 61 81 A S S S- 0 0 74 4,-0.1 3,-0.1 14,-0.1 5,-0.1 0.978 87.3-138.4 -51.8 -63.9 9.8 -32.4 52.7 62 82 A G + 0 0 18 1,-0.4 -1,-0.1 3,-0.2 2,-0.1 0.224 69.5 103.9 109.1 -8.6 12.3 -30.7 55.0 63 83 A G S S- 0 0 25 2,-0.1 -1,-0.4 12,-0.1 -4,-0.1 -0.168 96.7 -91.2 -90.6-175.6 11.3 -27.3 53.6 64 84 A L S S+ 0 0 54 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.0 0.215 85.1 131.3 -75.7 13.6 9.1 -24.5 55.0 65 85 A S - 0 0 69 2,-0.0 2,-0.4 1,-0.0 -3,-0.2 -0.514 34.4-179.0 -74.8 131.4 6.2 -26.4 53.2 66 86 A F - 0 0 99 -2,-0.3 2,-0.4 -7,-0.1 -7,-0.1 -0.994 14.3-171.2-136.4 134.2 3.2 -27.0 55.4 67 87 A S > - 0 0 43 -2,-0.4 3,-1.0 -9,-0.3 -9,-0.1 -0.988 23.3-148.4-124.3 127.3 -0.1 -28.7 54.7 68 88 A I T 3 S+ 0 0 131 -2,-0.4 3,-0.2 1,-0.3 -1,-0.1 0.412 101.0 65.2 -65.5 6.6 -3.1 -28.7 57.1 69 89 A F T 3 S+ 0 0 166 1,-0.1 -1,-0.3 3,-0.0 2,-0.0 0.817 111.8 19.9-100.3 -34.8 -3.6 -32.0 55.5 70 90 A N < + 0 0 81 -3,-1.0 2,-3.7 -12,-0.1 -1,-0.1 -0.466 62.1 172.1-135.9 62.5 -0.6 -34.0 56.7 71 91 A N + 0 0 31 -3,-0.2 -41,-3.1 -5,-0.1 -40,-1.1 -0.194 54.2 92.3 -71.9 51.9 0.9 -32.3 59.7 72 92 A R E +D 29 0A 97 -2,-3.7 -43,-0.2 -14,-0.3 2,-0.2 -0.921 40.9 113.3-138.5 166.9 3.3 -35.3 60.2 73 93 A G E -D 28 0A 0 -45,-1.4 -45,-0.7 -2,-0.3 -13,-0.2 -0.701 69.9 -87.3 149.3 160.3 6.8 -36.3 59.1 74 94 A K E S+ 0 0 84 -47,-0.2 -50,-3.3 -2,-0.2 2,-0.5 0.632 107.9 75.3 -68.7 -14.5 10.4 -37.0 60.2 75 95 A Y E -DF 23 59A 54 -16,-1.6 -16,-2.0 -52,-0.2 2,-0.5 -0.897 64.7-166.0-103.5 121.9 11.1 -33.2 59.8 76 96 A V E -DF 22 58A 0 -54,-2.8 -54,-3.2 -2,-0.5 2,-0.4 -0.935 13.0-148.6-104.4 129.6 9.8 -30.8 62.5 77 97 A V E -DF 21 57A 0 -20,-3.3 -20,-1.5 -2,-0.5 2,-0.6 -0.834 11.1-167.1 -99.7 129.4 9.9 -27.1 61.5 78 98 A L E -DF 20 56A 0 -58,-2.8 -58,-1.8 -2,-0.4 2,-0.3 -0.865 13.2-158.9-116.7 98.5 10.4 -24.3 63.9 79 99 A E E -DF 19 55A 60 -2,-0.6 -25,-2.1 -24,-0.5 -24,-0.8 -0.591 10.8-152.8 -78.7 132.7 9.6 -21.1 62.2 80 100 A L E - F 0 53A 4 -62,-2.7 -27,-0.3 -2,-0.3 2,-0.2 -0.786 21.5 -98.4-113.3 149.8 11.1 -18.0 63.8 81 101 A S > - 0 0 17 -29,-3.4 3,-1.0 -2,-0.3 -29,-0.3 -0.419 18.9-153.2 -68.8 131.4 10.1 -14.4 64.0 82 102 A T T 3 S+ 0 0 43 1,-0.2 -1,-0.2 -2,-0.2 5,-0.1 0.628 90.2 71.1 -76.8 -10.1 11.8 -12.3 61.5 83 103 A E T 3 S+ 0 0 156 -31,-0.1 -1,-0.2 4,-0.1 -2,-0.1 0.429 72.4 120.7 -84.7 -4.0 11.3 -9.2 63.8 84 104 A D X - 0 0 19 -3,-1.0 3,-1.0 -32,-0.1 4,-0.2 -0.297 69.8-124.1 -61.1 146.4 13.9 -10.5 66.3 85 105 A L G > S+ 0 0 146 1,-0.2 2,-1.2 2,-0.1 3,-0.7 0.992 106.8 36.4 -53.0 -69.8 16.9 -8.4 67.1 86 106 A H G 3 S+ 0 0 70 1,-0.2 -1,-0.2 -36,-0.2 -37,-0.1 -0.092 82.5 111.8 -88.9 47.9 19.7 -10.9 66.3 87 107 A S G < + 0 0 0 -2,-1.2 -70,-2.3 -3,-1.0 -1,-0.2 0.828 56.5 89.7 -79.0 -33.9 17.9 -12.5 63.3 88 108 A N B < -C 16 0A 52 -3,-0.7 -72,-0.2 -4,-0.2 -74,-0.1 -0.170 61.9-154.0 -60.5 154.6 20.4 -11.1 60.7 89 109 A T S S+ 0 0 1 -74,-1.7 2,-0.5 101,-0.1 -73,-0.1 0.498 77.9 71.0-104.3 -10.2 23.4 -12.9 59.6 90 110 A I - 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