==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUL-12 4GAK . COMPND 2 MOLECULE: ACYL-ACP THIOESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SPIROSOMA LINGUALE; . AUTHOR C.CHANG,R.WU,M.ENDRES,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCT . 250 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13070.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 68.0 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 . 91 36.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 10 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 1 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 . 3 0 1 1 1 1 2 1 2 0 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 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 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 -2 A S 0 0 169 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -37.1 15.9 30.4 54.1 2 -1 A N - 0 0 138 43,-0.0 43,-0.0 1,-0.0 42,-0.0 -0.959 360.0-105.8-119.6 150.4 16.0 26.6 54.9 3 0 A A - 0 0 65 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 -0.200 28.6-120.2 -65.3 158.2 18.9 24.1 54.7 4 1 A X S S+ 0 0 156 1,-0.1 130,-0.6 129,-0.1 2,-0.3 0.804 87.4 9.1 -69.3 -33.3 18.9 21.6 51.9 5 2 A A - 0 0 32 128,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.967 66.4-142.6-148.4 162.0 18.9 18.4 54.0 6 3 A F - 0 0 38 128,-0.3 2,-0.6 -2,-0.3 39,-0.1 -0.991 11.1-167.8-141.8 127.7 18.5 17.4 57.7 7 4 A I - 0 0 74 -2,-0.4 2,-0.4 76,-0.1 76,-0.2 -0.965 26.3-145.0-103.0 111.3 19.9 14.8 60.0 8 5 A Q E +A 82 0A 25 74,-2.2 74,-2.1 -2,-0.6 2,-0.4 -0.632 23.8 176.9 -75.0 130.2 17.8 14.8 63.2 9 6 A T E +A 81 0A 65 -2,-0.4 2,-0.3 72,-0.2 72,-0.2 -0.993 3.8 170.3-143.5 129.1 19.9 14.2 66.2 10 7 A D E -A 80 0A 21 70,-1.9 70,-3.0 -2,-0.4 2,-0.4 -0.979 24.2-141.4-139.3 145.8 18.6 14.1 69.8 11 8 A T E -A 79 0A 93 -2,-0.3 2,-0.4 68,-0.2 68,-0.2 -0.949 22.5-176.3-112.2 129.5 20.2 13.1 73.1 12 9 A F E -A 78 0A 36 66,-2.3 66,-3.2 -2,-0.4 2,-0.6 -0.985 20.2-144.8-128.3 135.6 17.9 11.3 75.6 13 10 A T E -A 77 0A 81 -2,-0.4 64,-0.2 64,-0.2 2,-0.1 -0.931 34.3-114.7-100.7 123.3 18.7 10.2 79.1 14 11 A L - 0 0 2 62,-2.8 61,-1.8 -2,-0.6 2,-0.2 -0.316 27.1-147.6 -63.5 127.0 16.9 6.9 79.9 15 12 A R > - 0 0 141 59,-0.1 3,-1.7 -2,-0.1 4,-0.1 -0.597 24.8-110.5 -86.4 155.6 14.2 7.2 82.6 16 13 A G G > S+ 0 0 43 1,-0.3 3,-2.1 -2,-0.2 58,-0.1 0.915 117.5 53.4 -50.0 -49.9 13.5 4.2 84.9 17 14 A Y G 3 S+ 0 0 173 1,-0.3 -1,-0.3 8,-0.0 12,-0.1 0.593 96.8 68.1 -71.2 -5.2 10.1 3.5 83.4 18 15 A E G < S+ 0 0 22 -3,-1.7 8,-3.0 2,-0.1 2,-0.4 0.369 92.2 77.7 -86.2 3.8 11.7 3.3 80.0 19 16 A C B < S-K 25 0B 23 -3,-2.1 6,-0.3 6,-0.3 54,-0.1 -0.891 78.3-128.3-115.8 144.2 13.4 0.1 81.1 20 17 A D > - 0 0 61 4,-3.1 3,-2.2 -2,-0.4 -1,-0.1 -0.026 43.5 -77.2 -79.9-176.4 11.9 -3.3 81.4 21 18 A A T 3 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.575 132.8 51.3 -61.2 -12.8 11.8 -5.8 84.3 22 19 A F T 3 S- 0 0 76 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.348 119.8-107.2-101.2 1.7 15.4 -6.8 83.4 23 20 A G S < S+ 0 0 21 -3,-2.2 51,-0.7 1,-0.3 2,-0.3 0.474 78.4 130.0 81.9 5.8 16.7 -3.2 83.4 24 21 A R B S-L 73 0C 45 49,-0.2 -4,-3.1 1,-0.1 -1,-0.3 -0.720 72.3 -94.5 -92.3 140.8 17.0 -3.1 79.6 25 22 A X B -K 19 0B 4 47,-2.6 -6,-0.3 -2,-0.3 2,-0.2 -0.205 49.1-119.0 -47.1 132.4 15.6 -0.2 77.5 26 23 A S > - 0 0 29 -8,-3.0 4,-2.1 1,-0.1 5,-0.1 -0.517 9.0-130.1 -81.3 149.8 12.1 -1.4 76.4 27 24 A I H > S+ 0 0 11 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.920 107.3 55.1 -64.4 -42.7 11.4 -1.7 72.7 28 25 A P H > S+ 0 0 15 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.917 108.7 49.3 -55.9 -42.6 8.2 0.2 72.9 29 26 A A H > S+ 0 0 17 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.939 112.5 47.7 -60.3 -44.8 10.0 3.1 74.6 30 27 A L H X S+ 0 0 8 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.929 113.7 46.7 -60.9 -47.6 12.7 3.1 71.9 31 28 A X H X S+ 0 0 1 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.877 109.9 53.0 -65.0 -40.2 10.2 2.9 69.0 32 29 A N H X S+ 0 0 56 -4,-2.6 4,-2.1 -5,-0.3 -1,-0.2 0.935 111.4 46.4 -57.9 -46.9 8.2 5.7 70.5 33 30 A L H X S+ 0 0 23 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.894 110.8 53.4 -61.1 -42.0 11.3 7.9 70.7 34 31 A X H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.946 107.9 50.0 -59.2 -45.6 12.2 6.9 67.1 35 32 A Q H X S+ 0 0 30 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.890 111.0 50.6 -60.3 -41.1 8.7 8.0 66.0 36 33 A E H X S+ 0 0 74 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.945 111.4 46.1 -60.8 -48.0 9.2 11.3 67.8 37 34 A S H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.913 112.4 52.0 -62.2 -39.1 12.7 11.9 66.2 38 35 A A H X S+ 0 0 4 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.881 108.9 50.5 -65.2 -41.4 11.2 11.0 62.8 39 36 A N H X S+ 0 0 51 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.903 110.2 48.5 -58.7 -45.6 8.4 13.5 63.2 40 37 A R H X S+ 0 0 91 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.898 112.8 49.4 -63.0 -40.8 10.8 16.3 64.2 41 38 A N H X S+ 0 0 0 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.917 109.0 52.2 -63.8 -41.4 13.0 15.5 61.1 42 39 A A H X>S+ 0 0 8 -4,-2.2 5,-3.3 1,-0.2 6,-0.5 0.904 105.4 54.7 -65.1 -39.4 9.9 15.5 58.8 43 40 A I H ><5S+ 0 0 104 -4,-2.0 3,-1.4 4,-0.3 -1,-0.2 0.913 104.8 53.4 -58.5 -41.3 8.9 18.9 60.1 44 41 A D H 3<5S+ 0 0 76 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.854 110.9 48.0 -62.1 -34.7 12.3 20.3 59.1 45 42 A Y H 3<5S- 0 0 28 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.493 116.5-116.0 -83.2 -4.2 11.7 18.9 55.7 46 43 A G T <<5S+ 0 0 30 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.759 93.3 103.5 73.6 25.6 8.2 20.3 55.4 47 44 A I < + 0 0 2 -5,-3.3 -4,-0.3 -6,-0.2 -5,-0.1 -0.026 46.4 137.5-128.0 29.7 6.8 16.8 55.3 48 45 A G S > S- 0 0 1 -6,-0.5 4,-2.1 -5,-0.2 5,-0.2 -0.173 71.5 -96.6 -68.8 170.3 5.5 16.6 58.9 49 46 A I H > S+ 0 0 55 1,-0.2 4,-2.6 2,-0.2 3,-0.2 0.912 126.7 45.1 -56.3 -47.0 2.1 15.1 59.8 50 47 A A H > S+ 0 0 55 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.873 108.2 57.3 -66.2 -41.5 0.5 18.5 59.9 51 48 A D H 4 S+ 0 0 55 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.848 114.1 40.2 -52.9 -42.2 2.1 19.6 56.6 52 49 A L H ><>S+ 0 0 1 -4,-2.1 5,-2.5 2,-0.2 3,-1.5 0.903 111.7 55.1 -76.6 -42.1 0.5 16.5 54.9 53 50 A A H ><5S+ 0 0 45 -4,-2.6 3,-1.8 1,-0.3 -2,-0.2 0.889 103.6 56.2 -59.8 -40.2 -2.8 16.8 56.7 54 51 A Q T 3<5S+ 0 0 160 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.622 109.2 47.2 -72.2 -10.0 -3.2 20.4 55.5 55 52 A K T < 5S- 0 0 133 -3,-1.5 -1,-0.3 2,-0.2 -2,-0.2 0.152 123.1-104.3-109.1 14.9 -2.8 19.1 51.9 56 53 A G T < 5S+ 0 0 30 -3,-1.8 62,-2.3 1,-0.2 63,-0.4 0.771 87.0 97.4 74.3 26.8 -5.3 16.3 52.4 57 54 A V E < -B 117 0A 16 -5,-2.5 2,-0.3 60,-0.2 -1,-0.2 -0.874 48.9-161.6-138.2 173.2 -2.8 13.3 52.7 58 55 A G E -B 116 0A 20 58,-1.9 58,-2.9 -2,-0.3 2,-0.3 -0.989 21.4-106.4-154.7 157.4 -1.2 11.3 55.5 59 56 A W E -B 115 0A 55 -2,-0.3 2,-0.4 56,-0.2 56,-0.2 -0.644 24.8-165.0 -85.4 141.5 1.8 9.0 56.2 60 57 A X E -B 114 0A 30 54,-2.8 54,-2.4 -2,-0.3 2,-0.5 -0.998 18.2-133.8-122.2 133.8 1.4 5.3 56.8 61 58 A L E +B 113 0A 4 -2,-0.4 52,-0.2 52,-0.2 3,-0.1 -0.719 31.5 167.1 -78.4 122.9 4.1 3.1 58.3 62 59 A X E + 0 0 44 50,-2.6 145,-2.8 -2,-0.5 2,-0.4 0.832 61.0 18.2-105.1 -46.3 4.5 -0.0 56.1 63 60 A R E +BC 112 206A 0 49,-1.6 49,-2.4 143,-0.2 -1,-0.4 -0.987 57.4 171.9-134.3 139.5 7.7 -1.7 57.2 64 61 A F E +BC 111 205A 3 141,-2.1 141,-3.3 -2,-0.4 2,-0.5 -0.945 3.4 179.7-148.8 125.6 9.8 -1.3 60.3 65 62 A C E -BC 110 204A 1 45,-2.6 45,-1.9 -2,-0.3 2,-0.5 -0.975 6.5-171.4-132.8 120.3 12.8 -3.4 61.3 66 63 A L E -BC 109 203A 0 137,-2.5 137,-2.5 -2,-0.5 2,-0.5 -0.941 3.6-165.5-115.0 127.0 14.7 -2.6 64.5 67 64 A R E -BC 108 202A 59 41,-3.2 41,-2.3 -2,-0.5 2,-0.7 -0.968 5.5-158.3-112.8 125.5 18.0 -4.4 65.4 68 65 A I E +B 107 0A 2 133,-2.6 39,-0.2 -2,-0.5 3,-0.2 -0.877 15.2 174.3-106.4 102.4 19.2 -4.1 69.0 69 66 A H S S- 0 0 83 37,-1.4 2,-0.3 -2,-0.7 38,-0.2 0.853 77.3 -2.4 -70.9 -33.8 23.0 -4.7 69.1 70 67 A Q S S- 0 0 93 36,-2.2 -1,-0.3 131,-0.1 131,-0.0 -0.927 75.5-123.4-163.5 128.0 23.2 -3.8 72.8 71 68 A Y - 0 0 27 -2,-0.3 2,-0.1 -3,-0.2 36,-0.0 -0.621 22.5-138.2 -78.6 124.8 20.5 -2.7 75.2 72 69 A P - 0 0 5 0, 0.0 -47,-2.6 0, 0.0 2,-0.2 -0.371 23.7-143.7 -70.7 165.2 21.2 0.6 77.0 73 70 A R B > -L 24 0C 117 -49,-0.2 3,-2.7 1,-0.1 -59,-0.3 -0.787 34.7 -45.1-129.2 169.9 20.2 0.8 80.7 74 71 A Y T 3 S+ 0 0 166 -51,-0.7 -1,-0.1 1,-0.3 -59,-0.1 0.035 122.3 3.0 -40.5 129.2 18.8 3.2 83.3 75 72 A G T 3 S+ 0 0 36 -61,-1.8 -1,-0.3 1,-0.3 -60,-0.1 0.323 92.1 137.3 71.9 -7.1 20.3 6.7 83.2 76 73 A D < - 0 0 72 -3,-2.7 -62,-2.8 -63,-0.1 2,-0.5 -0.381 53.0-130.5 -55.6 148.5 22.5 5.9 80.1 77 74 A T E -A 13 0A 48 -64,-0.2 24,-0.5 -3,-0.1 2,-0.3 -0.919 26.6-168.0-105.7 130.3 22.4 8.8 77.7 78 75 A I E -AD 12 100A 2 -66,-3.2 -66,-2.3 -2,-0.5 2,-0.5 -0.855 17.2-140.3-120.0 154.6 21.7 7.8 74.1 79 76 A Q E -AD 11 99A 71 20,-2.5 20,-2.6 -2,-0.3 2,-0.6 -0.967 17.4-163.3-115.7 116.9 22.0 9.7 70.8 80 77 A L E -AD 10 98A 0 -70,-3.0 -70,-1.9 -2,-0.5 2,-0.4 -0.902 9.6-178.1-104.3 123.5 19.2 9.0 68.4 81 78 A X E +AD 9 97A 37 16,-3.3 16,-2.3 -2,-0.6 2,-0.3 -0.938 5.0 168.8-119.7 143.7 19.7 10.0 64.7 82 79 A T E +AD 8 96A 0 -74,-2.1 -74,-2.2 -2,-0.4 14,-0.2 -0.997 5.5 147.4-152.2 153.0 17.3 9.7 61.9 83 80 A Y E - D 0 95A 5 12,-1.6 12,-2.4 -2,-0.3 -76,-0.1 -0.948 48.6 -89.1-170.9 156.7 17.0 10.9 58.2 84 81 A P E - D 0 94A 0 0, 0.0 10,-0.3 0, 0.0 3,-0.1 -0.456 29.9-172.1 -67.4 150.2 15.5 9.7 54.9 85 82 A T E + 0 0 30 8,-2.7 2,-0.3 1,-0.4 9,-0.1 0.717 66.6 1.7-108.4 -44.4 18.0 7.7 52.8 86 83 A T E - D 0 93A 74 7,-0.8 7,-2.3 48,-0.1 -1,-0.4 -0.970 54.1-154.8-143.4 157.2 16.0 7.5 49.5 87 84 A V E + D 0 92A 30 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -1.000 21.4 169.7-132.4 127.8 12.8 8.6 48.0 88 85 A D - 0 0 56 3,-2.7 38,-0.2 -2,-0.4 -2,-0.0 -0.535 52.5 -68.3-126.6-164.5 11.0 6.7 45.2 89 86 A K S S+ 0 0 117 1,-0.2 37,-2.6 -2,-0.2 42,-0.1 0.902 126.3 5.7 -61.1 -45.1 7.7 6.8 43.4 90 87 A Y S S+ 0 0 89 35,-0.2 25,-0.6 1,-0.1 2,-0.3 0.624 121.0 59.7-109.6 -20.8 5.6 5.6 46.3 91 88 A F E - E 0 114A 27 23,-0.1 -3,-2.7 35,-0.1 2,-0.4 -0.867 49.5-156.1-126.0 148.2 7.9 5.3 49.3 92 89 A I E -DE 87 113A 8 21,-2.2 21,-2.8 -2,-0.3 2,-0.5 -0.952 19.7-151.5-110.9 140.5 10.2 7.1 51.6 93 90 A H E -DE 86 112A 43 -7,-2.3 -8,-2.7 -2,-0.4 -7,-0.8 -0.949 13.7-169.5-113.2 126.7 12.9 5.0 53.3 94 91 A R E -DE 84 111A 13 17,-2.2 17,-1.2 -2,-0.5 2,-0.3 -0.980 6.5-155.3-126.2 133.2 14.1 6.3 56.7 95 92 A D E -DE 83 110A 7 -12,-2.4 -12,-1.6 -2,-0.4 2,-0.4 -0.739 4.5-165.0-100.3 151.7 17.1 5.1 58.8 96 93 A F E -DE 82 109A 0 13,-2.5 13,-1.9 -2,-0.3 2,-0.4 -0.994 4.6-175.7-129.5 140.6 17.6 5.4 62.5 97 94 A R E -DE 81 108A 48 -16,-2.3 -16,-3.3 -2,-0.4 2,-0.5 -0.999 8.4-159.8-133.9 140.7 20.9 4.9 64.4 98 95 A V E -DE 80 107A 2 9,-2.7 8,-2.3 -2,-0.4 9,-1.2 -0.977 12.0-164.7-121.9 121.7 21.2 5.0 68.2 99 96 A L E -DE 79 105A 41 -20,-2.6 -20,-2.5 -2,-0.5 6,-0.2 -0.863 12.5-138.1-114.0 141.8 24.7 5.7 69.7 100 97 A A E > -D 78 0A 18 4,-2.4 3,-2.2 -2,-0.4 -22,-0.1 -0.427 37.1-105.0 -77.8 166.9 26.0 5.1 73.2 101 98 A T T 3 S+ 0 0 126 -24,-0.5 -1,-0.1 1,-0.3 -23,-0.1 0.893 125.8 64.2 -56.3 -40.9 28.2 7.8 74.8 102 99 A D T 3 S- 0 0 133 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.585 119.0-114.1 -39.4 -31.3 30.9 5.2 74.0 103 100 A G < + 0 0 46 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.180 69.7 145.7 89.9 -11.9 30.2 5.6 70.3 104 101 A T - 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