==== 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 15-DEC-06 2OAF . COMPND 2 MOLECULE: THIOESTERASE SUPERFAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: JANNASCHIA SP.; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 287 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13639.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 74.9 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 34.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 25 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 18.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 4 0 0 0 0 0 0 0 0 2 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 . 2 2 2 0 3 0 2 2 0 2 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 2 0 0 0 0 0 0 1 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 0 112 0, 0.0 112,-0.0 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 168.8 21.3 24.9 10.1 2 2 A Q - 0 0 54 1,-0.1 2,-0.1 3,-0.0 87,-0.0 -0.480 360.0-112.2 -65.8 136.6 24.0 27.3 8.7 3 3 A P - 0 0 109 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.395 39.2 -95.0 -71.7 152.2 26.3 28.9 11.3 4 4 A R - 0 0 95 -2,-0.1 2,-0.1 1,-0.1 82,-0.0 -0.477 38.2-130.2 -73.1 131.7 26.0 32.6 11.9 5 5 A P > - 0 0 26 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.424 16.4-120.5 -76.1 155.8 28.4 34.8 9.9 6 6 A D T 3 S+ 0 0 175 1,-0.2 -2,-0.1 -2,-0.1 0, 0.0 0.782 113.1 63.8 -56.9 -30.5 30.6 37.5 11.6 7 7 A S T 3 S+ 0 0 75 2,-0.0 -1,-0.2 133,-0.0 -3,-0.0 0.484 74.5 130.4 -73.0 -7.6 28.8 39.9 9.2 8 8 A A < - 0 0 15 -3,-1.4 79,-0.2 1,-0.1 2,-0.2 -0.253 60.1-123.9 -63.4 134.4 25.3 39.3 10.7 9 9 A F E -A 86 0A 31 77,-1.3 77,-3.5 76,-0.0 2,-0.5 -0.489 26.5-144.5 -63.1 139.1 23.2 42.3 11.6 10 10 A V E -A 85 0A 55 75,-0.2 2,-0.5 -2,-0.2 75,-0.2 -0.970 13.8-169.0-116.4 123.6 22.2 42.2 15.2 11 11 A H E -A 84 0A 51 73,-2.5 73,-2.7 -2,-0.5 2,-0.3 -0.965 19.4-138.0-106.7 124.3 18.8 43.5 16.4 12 12 A D E -A 83 0A 78 -2,-0.5 2,-0.5 71,-0.2 71,-0.2 -0.649 16.0-166.5 -83.1 132.9 18.4 43.7 20.2 13 13 A V E -A 82 0A 8 69,-2.6 69,-2.8 -2,-0.3 2,-0.7 -0.986 14.3-142.4-119.1 126.0 15.2 42.6 21.8 14 14 A R - 0 0 197 -2,-0.5 2,-0.4 67,-0.2 67,-0.1 -0.812 18.3-156.7 -89.2 116.5 14.4 43.5 25.3 15 15 A V - 0 0 5 -2,-0.7 2,-0.3 65,-0.4 62,-0.0 -0.785 17.8-176.2 -95.4 135.0 12.6 40.6 26.9 16 16 A T > - 0 0 66 -2,-0.4 3,-1.7 1,-0.0 4,-0.4 -0.766 42.1 -89.3-127.0 174.6 10.4 41.3 29.9 17 17 A W G > S+ 0 0 228 1,-0.3 3,-1.7 -2,-0.3 7,-0.1 0.856 121.4 55.6 -40.3 -48.9 8.2 39.9 32.6 18 18 A G G 3 S+ 0 0 58 1,-0.3 -1,-0.3 8,-0.0 -3,-0.0 0.593 99.8 59.1 -74.6 -12.5 5.2 40.1 30.5 19 19 A D G < S+ 0 0 21 -3,-1.7 8,-2.8 2,-0.1 -1,-0.3 0.522 95.1 89.4 -82.3 -9.9 6.8 38.1 27.7 20 20 A C B < -J 26 0B 30 -3,-1.7 6,-0.3 -4,-0.4 57,-0.1 -0.672 65.0-146.1-100.5 145.8 7.2 35.2 30.2 21 21 A D > - 0 0 48 4,-2.6 3,-2.6 -2,-0.3 4,-0.3 -0.317 46.3 -80.9 -96.7 176.9 4.9 32.4 31.1 22 22 A P T 3 S+ 0 0 84 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 0.634 125.1 69.4 -61.7 -8.1 4.4 30.7 34.5 23 23 A A T 3 S- 0 0 23 2,-0.2 3,-0.1 246,-0.0 184,-0.0 0.339 114.8-115.3 -83.8 4.9 7.6 28.6 33.9 24 24 A K S < S+ 0 0 171 -3,-2.6 2,-0.3 1,-0.3 -4,-0.1 0.703 82.7 99.0 71.9 25.7 9.5 31.8 34.2 25 25 A I S S- 0 0 29 -4,-0.3 -4,-2.6 52,-0.1 -1,-0.3 -0.907 87.4 -73.0-136.3 163.8 10.8 31.8 30.6 26 26 A A B -J 20 0B 4 50,-2.9 -6,-0.3 -2,-0.3 50,-0.2 -0.313 55.5-111.3 -58.0 128.7 9.7 33.6 27.4 27 27 A Y >> - 0 0 49 -8,-2.8 3,-2.4 1,-0.1 4,-0.7 -0.470 19.5-129.8 -62.1 131.8 6.4 32.1 26.1 28 28 A T G >4 S+ 0 0 15 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.848 104.7 69.8 -49.4 -40.4 7.1 30.2 22.8 29 29 A G G 34 S+ 0 0 5 1,-0.3 4,-0.4 2,-0.2 149,-0.3 0.722 100.7 46.5 -50.6 -26.3 4.2 32.1 21.3 30 30 A H G <> S+ 0 0 45 -3,-2.4 4,-1.9 -11,-0.2 -1,-0.3 0.652 91.6 79.7 -93.6 -17.4 6.3 35.3 21.4 31 31 A L H S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.909 108.7 55.1 -60.5 -37.1 8.5 34.1 16.3 33 33 A R H > S+ 0 0 66 -4,-0.4 4,-2.0 141,-0.3 -2,-0.2 0.907 107.4 48.7 -57.8 -45.2 7.4 37.6 16.9 34 34 A F H X S+ 0 0 3 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.930 112.0 49.1 -60.7 -46.2 10.8 38.5 18.2 35 35 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.901 111.1 49.1 -58.8 -44.0 12.5 36.9 15.2 36 36 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.852 106.1 56.9 -68.3 -33.6 10.2 38.7 12.8 37 37 A E H X S+ 0 0 65 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.861 106.1 51.8 -60.2 -39.0 11.0 42.0 14.5 38 38 A A H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.892 108.8 49.2 -65.3 -43.4 14.7 41.3 13.8 39 39 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.921 110.8 50.5 -62.4 -44.0 14.0 40.7 10.1 40 40 A D H X S+ 0 0 47 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.928 109.7 50.8 -59.6 -41.2 11.9 44.0 10.0 41 41 A A H X S+ 0 0 14 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.834 105.8 57.2 -63.9 -32.8 14.9 45.7 11.6 42 42 A W H X S+ 0 0 3 -4,-1.7 4,-2.4 2,-0.2 5,-0.3 0.945 106.5 47.5 -62.7 -47.3 17.1 44.1 8.9 43 43 A W H X>S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 5,-2.0 0.901 110.3 53.6 -59.9 -41.1 15.0 45.8 6.2 44 44 A S H <5S+ 0 0 34 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.916 111.4 45.8 -57.7 -43.3 15.2 49.1 8.1 45 45 A E H <5S+ 0 0 120 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.923 127.3 24.0 -68.1 -45.1 19.0 48.9 8.2 46 46 A Y H <5S+ 0 0 67 -4,-2.4 -2,-0.2 2,-0.1 -3,-0.2 0.662 134.4 27.4-104.2 -18.5 19.6 47.9 4.6 47 47 A H T <5S- 0 0 40 -4,-2.8 -3,-0.2 -5,-0.3 -4,-0.1 0.740 118.7 -70.8-108.5 -42.7 16.6 49.1 2.6 48 48 A G > < - 0 0 9 -5,-2.0 3,-1.0 0, 0.0 -1,-0.2 -0.703 56.6 -55.1 157.5 156.6 15.4 52.1 4.7 49 49 A P T 3 S+ 0 0 115 0, 0.0 -8,-0.0 0, 0.0 -4,-0.0 -0.096 110.7 43.3 -50.2 138.8 13.7 53.3 7.9 50 50 A G T >> S- 0 0 40 4,-0.1 4,-1.7 3,-0.1 3,-1.1 0.403 87.1-146.1 99.5 0.4 10.3 51.9 8.6 51 51 A G H <> S- 0 0 0 -3,-1.0 4,-2.4 1,-0.2 3,-0.2 -0.054 73.6 -4.4 51.0-136.3 11.2 48.3 7.8 52 52 A W H 3> S+ 0 0 27 1,-0.2 4,-3.3 2,-0.2 5,-0.4 0.813 133.1 60.9 -59.8 -35.4 8.2 46.3 6.2 53 53 A Y H <> S+ 0 0 153 -3,-1.1 4,-2.4 1,-0.2 5,-0.4 0.943 110.8 40.0 -59.1 -48.2 5.9 49.2 6.7 54 54 A H H X>S+ 0 0 46 -4,-1.7 4,-2.0 3,-0.2 5,-1.7 0.921 115.8 51.5 -61.8 -48.6 8.1 51.4 4.4 55 55 A L H <5S+ 0 0 0 -4,-2.4 6,-2.2 3,-0.2 4,-0.3 0.941 120.2 33.7 -58.2 -47.9 8.7 48.5 2.0 56 56 A E H X5S+ 0 0 49 -4,-3.3 4,-0.6 4,-0.2 -2,-0.2 0.956 127.2 34.9 -70.4 -55.8 5.0 47.7 1.6 57 57 A L H <5S+ 0 0 92 -4,-2.4 -3,-0.2 -5,-0.4 -2,-0.2 0.799 132.5 24.9 -80.2 -29.5 3.3 51.1 1.9 58 58 A D T <5S+ 0 0 110 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.1 0.833 132.2 33.2-100.6 -42.2 6.0 53.3 0.2 59 59 A T T 4 - 0 0 32 -2,-0.5 3,-1.1 -52,-0.2 -62,-0.2 -0.913 48.8-106.9-136.0 166.8 14.6 35.3 29.9 78 78 A P T 3 S+ 0 0 60 0, 0.0 -61,-0.1 0, 0.0 -63,-0.1 0.469 97.2 92.7 -70.4 1.1 14.6 39.0 30.9 79 79 A R T 3 S+ 0 0 213 -63,-0.1 2,-0.3 1,-0.1 -63,-0.0 0.687 95.3 17.2 -71.4 -19.1 18.1 38.5 32.5 80 80 A H S < S- 0 0 82 -3,-1.1 -65,-0.4 -65,-0.0 2,-0.1 -0.962 89.5 -90.9-145.5 158.8 19.9 39.5 29.3 81 81 A I - 0 0 63 -2,-0.3 2,-0.9 -67,-0.1 24,-0.5 -0.454 40.7-125.2 -61.4 138.7 19.2 41.3 26.0 82 82 A L E -A 13 0A 0 -69,-2.8 -69,-2.6 -2,-0.1 2,-0.7 -0.859 24.6-156.6 -90.2 107.5 18.1 38.9 23.3 83 83 A K E -AD 12 103A 81 20,-2.9 20,-2.7 -2,-0.9 2,-0.9 -0.836 3.0-158.3 -90.6 112.9 20.6 39.6 20.5 84 84 A C E -AD 11 102A 0 -73,-2.7 -73,-2.5 -2,-0.7 2,-0.5 -0.850 1.2-158.5-101.0 98.1 19.0 38.5 17.3 85 85 A H E -AD 10 101A 28 16,-2.4 16,-2.5 -2,-0.9 2,-0.4 -0.694 21.7-172.7 -78.0 121.1 21.7 37.9 14.7 86 86 A T E +AD 9 100A 0 -77,-3.5 -77,-1.3 -2,-0.5 14,-0.2 -0.962 15.8 149.5-132.6 132.1 19.9 38.2 11.4 87 87 A W E - D 0 99A 2 12,-2.2 12,-3.1 -2,-0.4 2,-0.4 -0.994 45.2-105.8-157.5 151.4 21.0 37.5 7.8 88 88 A P E - D 0 98A 0 0, 0.0 10,-0.3 0, 0.0 3,-0.1 -0.672 27.1-174.6 -77.7 134.1 19.6 36.4 4.4 89 89 A T E - 0 0 35 8,-2.9 2,-0.3 1,-0.4 9,-0.2 0.674 66.2 -1.1-101.8 -24.6 20.8 32.9 3.7 90 90 A R E - D 0 97A 94 7,-1.3 7,-2.2 51,-0.0 -1,-0.4 -0.981 49.7-162.6-163.1 153.2 19.4 32.6 0.1 91 91 A L E + D 0 96A 20 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.899 17.9 177.4-142.6 109.8 17.5 34.6 -2.5 92 92 A G - 0 0 22 3,-3.1 37,-0.2 -2,-0.3 -2,-0.0 -0.126 51.1 -85.7 -92.4-161.8 16.0 32.7 -5.4 93 93 A T S S+ 0 0 110 35,-0.1 36,-2.6 1,-0.1 3,-0.1 0.821 125.7 21.4 -81.4 -25.7 13.9 34.2 -8.1 94 94 A K S S+ 0 0 143 34,-0.2 24,-0.6 1,-0.2 2,-0.3 0.798 122.6 34.1-109.5 -34.2 10.7 33.9 -6.1 95 95 A S E - E 0 117A 16 22,-0.2 -3,-3.1 34,-0.1 2,-0.4 -0.854 51.5-152.3-129.4 160.7 11.7 33.7 -2.4 96 96 A I E -DE 91 116A 0 20,-2.4 20,-2.4 -2,-0.3 2,-0.4 -0.958 11.2-154.1-122.9 143.0 14.1 34.8 0.3 97 97 A T E -DE 90 115A 12 -7,-2.2 -8,-2.9 -2,-0.4 -7,-1.3 -0.984 7.6-164.6-119.2 129.9 15.1 33.0 3.4 98 98 A F E -DE 88 114A 0 16,-2.8 16,-3.0 -2,-0.4 2,-0.4 -0.911 8.6-147.4-106.9 141.9 16.4 34.8 6.5 99 99 A R E -DE 87 113A 10 -12,-3.1 -12,-2.2 -2,-0.4 2,-0.4 -0.870 12.8-170.5 -99.2 138.1 18.2 33.1 9.4 100 100 A V E -DE 86 112A 0 12,-2.2 12,-2.6 -2,-0.4 2,-0.5 -0.989 4.9-168.6-127.6 123.2 17.7 34.5 12.9 101 101 A D E -DE 85 111A 7 -16,-2.5 -16,-2.4 -2,-0.4 2,-0.7 -0.972 12.5-151.4-103.9 122.7 19.9 33.3 15.9 102 102 A G E -DE 84 110A 0 8,-2.7 7,-3.1 -2,-0.5 8,-1.6 -0.868 21.8-177.1 -97.0 115.2 18.5 34.4 19.2 103 103 A V E -DE 83 108A 5 -20,-2.7 -20,-2.9 -2,-0.7 2,-0.4 -0.951 15.1-172.3-121.4 132.2 21.5 34.7 21.6 104 104 A Q E > S- E 0 107A 9 3,-2.7 3,-2.5 -2,-0.4 -22,-0.1 -0.990 78.0 -18.8-124.5 122.5 21.6 35.6 25.3 105 105 A D T 3 S- 0 0 122 -24,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.888 129.3 -52.4 51.3 40.1 24.9 36.2 27.1 106 106 A G T 3 S+ 0 0 60 1,-0.2 2,-0.4 -23,-0.0 -1,-0.3 0.300 113.6 118.4 79.5 -9.4 26.6 34.3 24.3 107 107 A V E < - 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E 0 95A 17 -53,-2.3 2,-0.4 -2,-0.3 -22,-0.2 -0.446 28.3-109.2-102.8-178.7 7.9 35.5 -1.3 118 118 A F E - L 0 127C 1 -24,-0.6 9,-2.6 9,-0.6 2,-0.3 -0.949 31.8-175.4-118.5 142.1 7.4 38.9 -3.0 119 119 A T E -KL 62 126C 6 -57,-2.5 -57,-1.5 -2,-0.4 2,-0.9 -0.885 39.9-114.6-128.2 158.6 4.3 40.7 -4.0 120 120 A I E >>> -KL 61 125C 38 5,-2.8 3,-1.3 -2,-0.3 4,-1.2 -0.897 46.1-147.7 -80.4 105.3 3.1 43.9 -5.7 121 121 A A G >45S+ 0 0 18 -61,-2.1 3,-0.9 -2,-0.9 -1,-0.2 0.876 86.6 49.1 -60.1 -46.5 1.7 45.0 -2.4 122 122 A D G 345S+ 0 0 120 1,-0.3 -1,-0.3 -62,-0.2 -61,-0.1 0.686 119.1 40.7 -70.5 -16.4 -1.3 47.1 -3.5 123 123 A Q G <45S- 0 0 116 -3,-1.3 -1,-0.3 -63,-0.2 -2,-0.2 0.524 97.0-135.6-100.0 -10.3 -2.4 44.2 -5.8 124 124 A F T <<5 + 0 0 104 -4,-1.2 2,-0.4 -3,-0.9 -3,-0.2 0.888 60.4 138.3 46.1 45.5 -1.6 41.3 -3.4 125 125 A K E < -L 120 0C 126 -5,-1.2 -5,-2.8 0, 0.0 -1,-0.2 -0.964 56.3-113.1-120.1 133.6 -0.1 39.6 -6.5 126 126 A S E +L 119 0C 90 -2,-0.4 -7,-0.3 -7,-0.2 -32,-0.0 -0.281 36.7 174.6 -61.0 146.7 3.2 37.6 -6.5 127 127 A Q E -L 118 0C 51 -9,-2.6 -9,-0.6 -33,-0.2 2,-0.0 -0.959 37.1 -93.3-143.5 159.6 6.1 38.9 -8.4 128 128 A P - 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