==== 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 09-NOV-06 2NUJ . COMPND 2 MOLECULE: THIOESTERASE SUPERFAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: JANNASCHIA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15537.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 208 65.4 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 . 98 30.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 2 0 0 1 1 0 0 0 0 0 0 0 2 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 . 4 2 0 0 2 0 0 0 1 4 1 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 2 0 0 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 3 A L 0 0 141 0, 0.0 3,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 130.5 51.6 58.9 23.5 2 4 A P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 6,-0.0 -0.372 360.0 -81.8 -81.2 171.9 54.4 58.1 21.2 3 5 A P - 0 0 80 0, 0.0 3,-0.4 0, 0.0 24,-0.4 -0.405 50.8-119.2 -66.3 152.0 55.8 60.7 18.7 4 6 A Y S S+ 0 0 14 1,-0.2 24,-0.2 22,-0.1 160,-0.1 -0.546 86.3 18.4 -90.7 162.0 53.8 61.1 15.5 5 7 A H S S+ 0 0 28 22,-2.3 -1,-0.2 -2,-0.2 23,-0.1 0.722 99.6 112.6 55.9 31.2 55.0 60.5 12.0 6 8 A T S S- 0 0 55 -3,-0.4 21,-0.4 21,-0.1 -1,-0.1 -0.998 77.7-102.5-136.9 125.7 57.9 58.5 13.3 7 9 A P - 0 0 71 0, 0.0 19,-0.2 0, 0.0 17,-0.1 -0.276 35.3-152.8 -51.5 126.4 58.6 54.7 12.8 8 10 A L E -A 25 0A 6 17,-2.2 17,-2.1 -6,-0.0 2,-0.0 -0.942 11.6-141.2-108.9 118.3 57.7 53.0 16.1 9 11 A P E >> -A 24 0A 53 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.208 30.8 -91.2 -76.8 170.9 59.7 49.8 16.7 10 12 A A H 3> S+ 0 0 29 13,-0.6 4,-2.6 1,-0.2 5,-0.2 0.874 124.4 54.5 -50.4 -46.4 58.4 46.5 18.2 11 13 A E H 3> S+ 0 0 139 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.863 108.5 49.0 -61.7 -34.4 59.3 47.5 21.8 12 14 A T H <> S+ 0 0 43 -3,-0.7 4,-1.2 2,-0.2 -1,-0.2 0.945 110.5 52.2 -68.3 -42.5 57.4 50.8 21.5 13 15 A L H ><>S+ 0 0 0 -4,-2.2 5,-3.2 1,-0.2 3,-0.6 0.914 108.8 48.9 -57.6 -48.3 54.3 48.8 20.1 14 16 A R H ><5S+ 0 0 97 -4,-2.6 3,-1.8 1,-0.2 -1,-0.2 0.898 107.3 55.1 -61.6 -39.1 54.4 46.3 23.1 15 17 A A H 3<5S+ 0 0 85 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.782 108.6 49.1 -64.2 -25.5 54.6 49.2 25.5 16 18 A L T <<5S- 0 0 34 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.298 123.2-109.3 -91.0 6.6 51.4 50.5 23.8 17 19 A S T < 5S+ 0 0 91 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.763 72.4 142.9 69.9 29.5 49.8 47.1 24.2 18 20 A I < - 0 0 0 -5,-3.2 -1,-0.3 -6,-0.1 -2,-0.2 -0.914 40.9-143.2-101.9 120.8 50.0 46.4 20.4 19 21 A P > - 0 0 59 0, 0.0 3,-1.6 0, 0.0 -5,-0.0 -0.223 22.0 -48.0 -86.5 169.0 50.9 42.7 20.0 20 22 A A T 3 S+ 0 0 68 1,-0.3 3,-0.1 3,-0.1 0, 0.0 -0.300 106.9 45.6 -49.3 148.8 52.9 40.5 17.8 21 23 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.985 94.1 93.1 -88.1 10.0 53.2 40.2 14.9 22 24 A W < + 0 0 14 -3,-1.6 3,-0.1 1,-0.1 -8,-0.1 -0.372 31.4 156.1 -75.3 132.8 53.5 43.9 14.5 23 25 A T + 0 0 38 73,-0.3 -13,-0.6 1,-0.2 2,-0.4 0.404 62.0 54.2-128.1 -5.9 57.0 45.5 14.5 24 26 A F E +A 9 0A 20 72,-0.3 72,-1.3 -15,-0.2 2,-0.3 -0.966 63.0 167.9-142.7 115.3 56.6 48.8 12.6 25 27 A G E -AB 8 95A 0 -17,-2.1 -17,-2.2 -2,-0.4 2,-0.4 -0.842 19.6-160.9-130.1 157.8 54.1 51.4 13.5 26 28 A L E - B 0 94A 25 68,-1.9 68,-3.2 -2,-0.3 2,-0.3 -0.955 16.2-146.2-143.2 130.1 53.3 55.0 12.7 27 29 A A E + B 0 93A 2 -24,-0.4 -22,-2.3 -21,-0.4 2,-0.3 -0.649 27.7 146.1-101.2 148.5 51.1 57.3 14.8 28 30 A D E - B 0 92A 16 64,-2.1 64,-2.6 -2,-0.3 2,-0.3 -0.870 36.3-112.0-158.9-175.2 48.7 60.1 13.8 29 31 A R E - B 0 91A 83 -2,-0.3 62,-0.2 62,-0.2 2,-0.1 -0.987 32.9 -98.2-136.4 141.4 45.4 61.6 14.9 30 32 A V - 0 0 2 60,-2.8 59,-0.8 -2,-0.3 2,-0.3 -0.363 38.1-145.8 -59.9 132.6 42.0 61.7 13.3 31 33 A R > - 0 0 28 57,-0.1 3,-1.5 -2,-0.1 4,-0.4 -0.716 20.2-122.1 -97.6 152.2 41.1 64.9 11.4 32 34 A F G > S+ 0 0 92 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.874 112.3 60.7 -51.5 -42.3 37.8 66.7 11.1 33 35 A G G 3 S+ 0 0 31 1,-0.3 -1,-0.2 175,-0.1 -3,-0.0 0.640 97.2 61.0 -64.9 -18.6 37.9 66.3 7.3 34 36 A E G < S+ 0 0 15 -3,-1.5 8,-3.0 7,-0.0 2,-0.3 0.567 83.6 102.3 -83.0 -12.1 38.0 62.5 7.7 35 37 A L B < -G 41 0B 38 -3,-1.7 6,-0.3 -4,-0.4 52,-0.1 -0.585 63.2-142.6 -79.6 137.7 34.6 62.4 9.4 36 38 A D > - 0 0 68 4,-3.4 3,-2.5 -2,-0.3 -1,-0.1 -0.180 44.1 -74.8 -91.5 177.5 31.6 61.3 7.5 37 39 A A T 3 S+ 0 0 110 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.585 130.2 48.6 -60.4 -9.7 28.1 62.8 7.8 38 40 A I T 3 S- 0 0 124 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.304 121.5 -95.9-112.7 21.0 27.5 61.0 11.1 39 41 A G S < S+ 0 0 36 -3,-2.5 49,-0.4 1,-0.3 2,-0.3 0.499 85.4 119.2 88.9 5.1 30.6 61.9 12.9 40 42 A H S S- 0 0 48 47,-0.1 -4,-3.4 1,-0.1 -1,-0.3 -0.812 75.1 -96.0-106.7 150.2 32.6 58.8 12.1 41 43 A V B -G 35 0B 10 45,-2.4 -6,-0.2 -2,-0.3 45,-0.2 -0.358 52.9-114.6 -57.4 130.6 35.9 58.4 10.3 42 44 A N >> - 0 0 39 -8,-3.0 3,-1.6 1,-0.1 4,-0.9 -0.324 20.0-110.7 -77.3 154.3 34.9 57.5 6.8 43 45 A H H 3> S+ 0 0 117 1,-0.3 4,-0.7 2,-0.2 3,-0.2 0.777 114.3 54.4 -63.0 -25.9 35.7 54.1 5.3 44 46 A T H 3> S+ 0 0 67 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.733 91.9 71.3 -82.4 -18.7 38.3 55.5 2.9 45 47 A A H <> S+ 0 0 4 -3,-1.6 4,-2.4 -11,-0.2 3,-0.3 0.936 95.0 55.0 -62.8 -40.5 40.3 57.3 5.5 46 48 A Y H X S+ 0 0 6 -4,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.903 107.7 48.4 -52.6 -46.9 41.6 53.9 6.8 47 49 A L H X S+ 0 0 44 -4,-0.7 4,-1.8 1,-0.2 -1,-0.2 0.800 109.7 53.4 -67.1 -30.3 42.8 52.9 3.3 48 50 A R H X S+ 0 0 113 -4,-1.7 4,-2.4 -3,-0.3 -1,-0.2 0.867 106.7 51.8 -69.2 -41.0 44.5 56.3 3.0 49 51 A W H X S+ 0 0 7 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.881 109.7 49.4 -60.1 -42.7 46.3 55.7 6.4 50 52 A Y H X S+ 0 0 2 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.902 111.6 49.8 -65.9 -40.0 47.6 52.3 5.1 51 53 A E H X S+ 0 0 43 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.919 109.2 50.2 -60.0 -50.3 48.8 53.9 1.9 52 54 A S H >< S+ 0 0 39 -4,-2.4 3,-0.7 1,-0.2 -2,-0.2 0.893 109.1 54.5 -53.9 -43.2 50.6 56.7 3.8 53 55 A F H 3X S+ 0 0 2 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.889 98.8 61.5 -58.9 -41.4 52.2 54.0 5.9 54 56 A R H 3X S+ 0 0 26 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.766 93.4 64.8 -60.1 -30.3 53.5 52.1 2.9 55 57 A L H S+ 0 0 50 0, 0.0 4,-2.8 0, 0.0 3,-0.2 0.882 118.8 59.0 -63.5 -38.2 58.3 55.1 4.6 57 59 A F H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.931 104.6 47.9 -58.2 -45.2 57.8 51.4 5.2 58 60 A L H <>S+ 0 0 3 -4,-2.4 5,-2.7 2,-0.2 6,-1.1 0.765 112.0 50.0 -75.1 -22.1 59.0 50.4 1.7 59 61 A K H ><5S+ 0 0 123 -4,-1.1 3,-1.6 -3,-0.2 -1,-0.2 0.915 110.9 49.5 -73.7 -48.3 62.0 52.7 2.0 60 62 A A H 3<5S+ 0 0 44 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.834 111.0 50.8 -56.5 -35.4 62.9 51.1 5.4 61 63 A R T 3<5S- 0 0 11 -4,-2.2 88,-0.3 -5,-0.2 -1,-0.3 0.350 115.9-117.1 -88.2 3.9 62.5 47.7 3.8 62 64 A H T < 5S+ 0 0 104 -3,-1.6 84,-0.5 2,-0.2 -3,-0.2 0.718 79.4 121.5 74.7 24.2 64.9 48.6 0.9 63 65 A V S - 0 0 15 -2,-0.4 3,-1.4 -47,-0.2 -57,-0.2 -0.548 39.7 -36.8-116.9-167.7 35.5 59.8 16.0 88 90 A X T 3 S+ 0 0 97 -49,-0.4 -1,-0.2 1,-0.2 -57,-0.1 -0.120 115.3 0.7 -59.4 132.5 37.1 63.2 16.1 89 91 A G T 3 S+ 0 0 15 -59,-0.8 -1,-0.2 1,-0.2 2,-0.1 0.493 79.9 154.1 76.4 9.8 40.6 63.6 17.5 90 92 A E < - 0 0 52 -3,-1.4 -60,-2.8 -61,-0.1 2,-0.3 -0.450 38.6-134.1 -71.3 138.3 41.4 60.0 18.3 91 93 A D E +B 29 0A 21 24,-0.4 24,-2.7 -62,-0.2 2,-0.3 -0.747 32.9 172.5 -85.2 147.7 45.0 59.1 18.3 92 94 A Y E -BD 28 114A 2 -64,-2.6 -64,-2.1 -2,-0.3 2,-0.4 -0.979 29.7-135.5-149.9 163.1 46.1 55.9 16.6 93 95 A V E -BD 27 113A 0 20,-2.5 20,-2.7 -2,-0.3 2,-0.5 -0.989 15.8-149.4-120.1 128.1 48.9 53.8 15.4 94 96 A I E -BD 26 112A 7 -68,-3.2 -68,-1.9 -2,-0.4 2,-0.4 -0.844 15.5-168.2 -89.9 127.7 49.0 52.2 11.9 95 97 A T E +BD 25 111A 0 16,-2.4 16,-2.2 -2,-0.5 2,-0.3 -0.918 10.0 171.7-112.0 146.0 50.9 48.8 11.8 96 98 A G E + D 0 110A 0 -72,-1.3 -73,-0.3 -2,-0.4 2,-0.3 -0.990 6.7 171.3-151.0 154.9 51.9 47.1 8.5 97 99 A R E - D 0 109A 34 12,-2.2 12,-2.5 -2,-0.3 2,-0.5 -0.970 39.0-104.6-154.7 158.5 54.0 44.2 7.4 98 100 A V E - D 0 108A 0 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.798 32.3-179.3 -83.6 131.4 54.7 42.2 4.3 99 101 A S E + 0 0 28 8,-3.4 2,-0.3 -2,-0.5 9,-0.2 0.637 65.3 5.6-105.9 -21.4 52.9 38.8 4.6 100 102 A N E - D 0 107A 62 7,-1.4 7,-2.0 56,-0.1 -1,-0.3 -0.971 62.1-178.2-154.2 155.8 54.0 37.2 1.3 101 103 A F E + D 0 106A 6 57,-0.4 5,-0.2 -2,-0.3 2,-0.1 -0.973 7.0 175.3-157.0 153.5 56.3 37.9 -1.6 102 104 A R - 0 0 156 3,-2.6 40,-0.1 -2,-0.3 4,-0.0 0.043 59.6 -55.3-124.9-123.0 57.3 36.5 -4.9 103 105 A T S S+ 0 0 92 -2,-0.1 39,-2.6 38,-0.1 44,-0.1 0.893 124.7 2.4 -99.7 -45.0 59.6 37.9 -7.5 104 106 A T S S+ 0 0 19 37,-0.3 27,-2.6 1,-0.0 2,-0.3 0.165 125.1 46.3-127.4 14.3 58.2 41.3 -8.5 105 107 A S E - E 0 130A 33 25,-0.2 -3,-2.6 37,-0.1 2,-0.3 -0.972 54.7-173.9-156.2 162.4 55.2 41.7 -6.2 106 108 A F E -DE 101 129A 3 23,-2.3 23,-2.7 -2,-0.3 2,-0.4 -0.984 21.1-123.6-159.5 160.8 54.1 41.3 -2.6 107 109 A T E -DE 100 128A 42 -7,-2.0 -8,-3.4 -2,-0.3 -7,-1.4 -0.940 23.5-165.1-114.5 135.0 51.2 41.3 -0.2 108 110 A X E -DE 98 127A 0 19,-3.0 19,-1.9 -2,-0.4 2,-0.3 -0.857 6.0-153.0-114.6 152.0 51.0 43.5 2.9 109 111 A E E -DE 97 126A 79 -12,-2.5 -12,-2.2 -2,-0.3 2,-0.3 -0.949 15.8-172.9-120.9 151.7 48.7 43.4 5.9 110 112 A F E -DE 96 125A 1 15,-2.5 15,-2.2 -2,-0.3 2,-0.3 -0.897 9.7-169.6-138.6 156.2 47.8 46.4 8.1 111 113 A A E -DE 95 124A 0 -16,-2.2 -16,-2.4 -2,-0.3 2,-0.5 -0.979 16.7-139.3-144.0 155.7 45.9 47.2 11.3 112 114 A C E -DE 94 123A 0 11,-2.4 10,-2.4 -2,-0.3 11,-0.9 -0.978 16.7-164.2-112.3 124.8 44.7 50.4 12.9 113 115 A W E -DE 93 121A 31 -20,-2.7 -20,-2.5 -2,-0.5 2,-0.4 -0.950 10.5-146.2-113.7 110.1 45.1 50.6 16.7 114 116 A R E -DE 92 120A 37 6,-2.9 6,-1.6 -2,-0.6 -22,-0.3 -0.647 15.3-142.7 -75.1 129.2 43.2 53.3 18.5 115 117 A L + 0 0 21 -24,-2.7 -24,-0.4 -2,-0.4 2,-0.3 -0.568 48.9 105.1 -92.4 150.1 45.1 54.6 21.5 116 118 A G S S- 0 0 49 -2,-0.2 3,-0.0 1,-0.1 -26,-0.0 -0.977 89.4 -36.1 164.9-167.7 43.1 55.4 24.6 117 119 A D S S+ 0 0 187 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.840 137.9 16.8 -55.4 -39.9 42.4 54.1 28.0 118 120 A A S S- 0 0 76 -3,-0.1 2,-0.3 -4,-0.0 -1,-0.1 -0.968 89.3-119.8-126.5 150.2 42.6 50.7 26.3 119 121 A V - 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0 0 47 5,-2.6 3,-1.7 -2,-0.3 5,-0.3 -0.420 32.3-130.8 -61.7 134.1 60.7 49.5 -14.2 134 136 A R T 3 S+ 0 0 123 -65,-0.5 -1,-0.1 1,-0.3 -64,-0.1 0.791 103.3 63.0 -62.3 -29.5 60.2 53.2 -14.3 135 137 A D T 3 S- 0 0 127 -66,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.263 113.6-113.2 -81.7 11.4 61.1 53.4 -18.1 136 138 A G S < S+ 0 0 72 -3,-1.7 -2,-0.1 2,-0.2 -1,-0.1 0.444 84.5 116.5 79.4 2.0 58.1 51.2 -19.0 137 139 A S S S- 0 0 80 1,-0.1 2,-0.3 -5,-0.0 -1,-0.1 0.530 76.2 -48.7 -90.7 -10.4 60.2 48.3 -20.2 138 140 A G S S- 0 0 31 -5,-0.3 -5,-2.6 2,-0.0 2,-0.3 -0.993 72.6 -42.7 168.9-169.2 59.2 45.4 -17.8 139 141 A R B -F 132 0A 184 -2,-0.3 -7,-0.3 -7,-0.2 -2,-0.0 -0.641 48.9-131.4 -91.4 150.0 58.7 44.2 -14.3 140 142 A Y - 0 0 61 -9,-2.3 -9,-0.3 -2,-0.3 2,-0.1 -0.857 16.9-128.1-108.2 121.2 61.1 45.1 -11.5 141 143 A P - 0 0 81 0, 0.0 -37,-0.3 0, 0.0 3,-0.1 -0.440 31.7-104.7 -68.1 137.6 62.5 42.4 -9.2 142 144 A I - 0 0 1 -39,-2.6 5,-0.1 -2,-0.1 -79,-0.1 -0.452 50.1-103.2 -55.5 125.3 62.1 43.1 -5.5 143 145 A P > - 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