==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-APR-13 4K00 . COMPND 2 MOLECULE: 1,4-DIHYDROXY-2-NAPHTHOYL-COA HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNECHOCYSTIS SP.; . AUTHOR F.FURT,W.J.ALLEN,J.R.WIDHALM,P.MADZELAN,R.C.RIZZO,G.BASSET,M . 273 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13444.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 207 75.8 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 . 97 35.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 22.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 0 0 0 2 1 1 0 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 . 2 4 0 0 1 1 3 0 4 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 . 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 2 A G 0 0 15 0, 0.0 79,-2.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 146.4 21.3 -42.1 26.1 2 3 A T E +A 79 0A 94 77,-0.2 2,-0.3 34,-0.1 77,-0.2 -0.980 360.0 173.7-140.6 157.8 24.6 -40.3 25.2 3 4 A F E -A 78 0A 50 75,-2.1 75,-3.0 -2,-0.3 2,-0.5 -0.976 23.2-146.4-159.6 144.6 26.9 -40.5 22.2 4 5 A T E -A 77 0A 80 -2,-0.3 2,-0.5 73,-0.2 73,-0.2 -0.975 19.9-166.9-115.9 120.1 30.0 -38.8 20.8 5 6 A Y E -A 76 0A 41 71,-2.8 71,-2.9 -2,-0.5 2,-0.4 -0.906 9.8-147.6-109.9 122.8 30.1 -38.6 17.0 6 7 A E E -A 75 0A 120 -2,-0.5 2,-0.4 69,-0.2 69,-0.2 -0.771 21.1-178.4 -92.4 132.4 33.4 -37.7 15.3 7 8 A R E -A 74 0A 17 67,-2.6 67,-3.0 -2,-0.4 2,-0.3 -0.965 19.4-149.8-141.9 117.6 32.9 -35.8 12.0 8 9 A Q E -A 73 0A 68 -2,-0.4 2,-0.5 65,-0.2 65,-0.2 -0.655 27.3-121.9 -75.3 137.7 35.5 -34.5 9.5 9 10 A V - 0 0 2 63,-2.8 62,-2.0 -2,-0.3 2,-0.2 -0.734 32.1-161.2 -82.2 122.8 34.5 -31.3 7.7 10 11 A Y >> - 0 0 140 -2,-0.5 3,-1.5 60,-0.2 4,-0.5 -0.625 33.1-103.7-101.7 166.1 34.5 -32.0 3.9 11 12 A L G >4 S+ 0 0 133 1,-0.3 3,-1.9 -2,-0.2 59,-0.1 0.907 120.7 58.4 -54.7 -42.7 34.6 -29.5 1.1 12 13 A A G 34 S+ 0 0 89 1,-0.3 -1,-0.3 8,-0.0 12,-0.0 0.729 96.6 62.6 -61.1 -24.8 30.9 -30.0 0.4 13 14 A D G <4 S+ 0 0 4 -3,-1.5 8,-2.4 7,-0.1 -1,-0.3 0.678 97.0 75.0 -72.3 -18.0 30.0 -29.0 4.0 14 15 A T B << -J 20 0B 28 -3,-1.9 6,-0.3 -4,-0.5 2,-0.2 -0.473 66.8-150.6 -97.4 166.2 31.5 -25.5 3.4 15 16 A D > - 0 0 56 4,-2.4 3,-2.6 -2,-0.1 4,-0.2 -0.709 39.4 -81.8-129.3-178.3 30.2 -22.5 1.4 16 17 A G T 3 S+ 0 0 67 1,-0.3 -2,-0.0 -2,-0.2 0, 0.0 0.537 119.9 67.8 -67.9 -5.7 31.4 -19.6 -0.6 17 18 A A T 3 S- 0 0 50 2,-0.3 -1,-0.3 169,-0.0 3,-0.1 0.524 117.3-111.0 -87.4 -6.5 32.1 -17.6 2.6 18 19 A G S < S+ 0 0 44 -3,-2.6 52,-0.3 1,-0.3 2,-0.2 0.512 85.0 88.3 94.1 8.0 34.8 -20.0 3.4 19 20 A V S S- 0 0 33 -4,-0.2 -4,-2.4 50,-0.1 -1,-0.3 -0.785 89.5 -69.0-131.3 170.0 33.1 -21.7 6.4 20 21 A V B -J 14 0B 7 48,-2.2 -6,-0.3 -6,-0.3 48,-0.1 -0.451 56.4-115.4 -61.9 126.9 30.7 -24.6 7.2 21 22 A Y >> - 0 0 37 -8,-2.4 3,-1.5 -2,-0.2 4,-1.0 -0.439 23.8-118.1 -65.9 140.3 27.2 -23.7 5.9 22 23 A F H >> S+ 0 0 16 1,-0.3 4,-0.9 2,-0.2 3,-0.8 0.849 111.3 52.5 -53.2 -42.1 24.7 -23.3 8.7 23 24 A N H 3> S+ 0 0 2 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.725 98.4 65.1 -71.7 -25.0 22.5 -26.2 7.6 24 25 A Q H <> S+ 0 0 50 -3,-1.5 4,-2.2 -11,-0.2 -1,-0.3 0.838 95.3 57.8 -68.7 -31.9 25.4 -28.6 7.4 25 26 A F H S+ 0 0 4 -4,-2.5 5,-3.3 1,-0.2 -2,-0.2 0.914 110.8 48.9 -52.2 -47.6 21.0 -45.5 16.6 38 39 A S H ><5S+ 0 0 83 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.895 108.1 53.1 -61.5 -43.3 23.5 -47.8 14.8 39 40 A S H 3<5S+ 0 0 52 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.814 111.7 46.7 -62.2 -30.6 25.5 -48.2 17.9 40 41 A E T 3<5S- 0 0 58 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.271 118.3-115.5 -92.4 10.8 22.3 -49.3 19.7 41 42 A H T < 5S+ 0 0 169 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.839 70.6 137.3 54.9 37.8 21.5 -51.6 16.7 42 43 A L < - 0 0 26 -5,-3.3 2,-0.4 -6,-0.2 -1,-0.2 -0.768 38.6-152.5-107.1 162.1 18.4 -49.6 15.9 43 44 A S > - 0 0 34 -2,-0.3 4,-1.2 1,-0.1 5,-0.1 -0.974 24.5-165.3-146.7 118.5 17.4 -48.8 12.3 44 45 A L H > S+ 0 0 42 -2,-0.4 4,-2.1 1,-0.2 5,-0.2 0.875 98.5 59.1 -62.0 -40.0 15.4 -45.9 10.7 45 46 A Q H > S+ 0 0 103 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.856 99.8 54.4 -60.6 -39.8 15.2 -48.0 7.6 46 47 A N H > S+ 0 0 104 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.902 107.9 50.6 -63.3 -39.6 13.5 -50.9 9.4 47 48 A I H X S+ 0 0 28 -4,-1.2 4,-1.9 2,-0.2 6,-0.5 0.953 114.6 43.7 -58.7 -49.5 10.8 -48.5 10.6 48 49 A I H < S+ 0 0 59 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.927 112.3 52.0 -62.6 -47.2 10.3 -47.2 7.0 49 50 A S H < S+ 0 0 84 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.864 110.2 47.2 -61.8 -39.0 10.3 -50.6 5.4 50 51 A V H < S- 0 0 99 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.871 90.6-159.1 -76.3 -35.5 7.7 -52.0 7.7 51 52 A G < + 0 0 35 -4,-1.9 -3,-0.1 2,-0.3 -2,-0.1 0.578 58.6 110.3 76.1 11.4 5.6 -48.9 7.2 52 53 A D S S+ 0 0 96 -5,-0.4 63,-2.5 1,-0.1 2,-0.3 0.771 84.7 20.3 -83.2 -30.7 3.4 -49.3 10.3 53 54 A F E -K 114 0C 81 -6,-0.5 2,-0.3 61,-0.3 -2,-0.3 -0.910 62.5-151.0-133.0 160.5 5.0 -46.3 11.9 54 55 A A E -K 113 0C 21 59,-2.6 59,-2.4 -2,-0.3 -10,-0.0 -0.941 6.0-155.7-124.3 157.5 7.0 -43.2 11.2 55 56 A L + 0 0 21 -2,-0.3 57,-0.2 57,-0.2 -7,-0.0 -0.522 27.0 179.1-125.6 65.0 9.5 -41.3 13.3 56 57 A P - 0 0 33 0, 0.0 55,-2.4 0, 0.0 2,-0.5 -0.331 33.3-119.6 -66.2 146.2 9.4 -37.8 11.9 57 58 A L E -B 110 0A 18 53,-0.2 53,-0.3 1,-0.1 3,-0.1 -0.755 31.2-178.0 -77.9 126.8 11.4 -35.0 13.3 58 59 A V E + 0 0 38 51,-2.7 143,-2.1 -2,-0.5 2,-0.3 0.542 62.1 21.7-108.9 -12.1 8.9 -32.4 14.5 59 60 A H E +BC 109 200A 39 50,-1.3 50,-2.5 141,-0.2 2,-0.3 -0.977 57.7 177.0-154.4 142.0 11.2 -29.7 15.8 60 61 A A E +BC 108 199A 0 139,-2.3 139,-2.6 -2,-0.3 2,-0.3 -0.992 4.3 171.5-140.8 145.5 14.8 -28.6 15.2 61 62 A S E +BC 107 198A 18 46,-2.4 46,-2.4 -2,-0.3 2,-0.3 -0.986 2.9 178.2-148.2 155.5 16.8 -25.7 16.5 62 63 A I E -BC 106 197A 0 135,-2.5 135,-2.5 -2,-0.3 2,-0.4 -0.972 12.5-158.5-156.1 137.0 20.4 -24.6 16.4 63 64 A D E -BC 105 196A 28 42,-2.7 42,-1.7 -2,-0.3 2,-0.5 -0.973 15.8-144.3-117.2 139.2 22.5 -21.7 17.6 64 65 A F E +B 104 0A 26 131,-2.6 40,-0.2 -2,-0.4 39,-0.1 -0.875 25.2 165.9-109.5 129.8 25.9 -20.8 16.1 65 66 A F + 0 0 108 38,-3.4 39,-0.2 -2,-0.5 -1,-0.1 0.705 68.6 1.2-109.5 -35.0 28.8 -19.5 18.2 66 67 A A S S- 0 0 17 37,-1.6 -1,-0.4 35,-0.1 2,-0.0 -0.990 73.6-107.6-159.5 150.5 31.8 -19.8 16.0 67 68 A P - 0 0 28 0, 0.0 2,-0.3 0, 0.0 -46,-0.1 -0.303 20.4-151.6 -82.4 162.2 32.7 -21.1 12.4 68 69 A A - 0 0 0 -48,-0.1 -48,-2.2 -2,-0.0 2,-0.3 -0.879 11.1-146.2-123.9 165.7 34.4 -24.2 11.2 69 70 A H > - 0 0 92 -2,-0.3 3,-2.1 -50,-0.2 -60,-0.2 -0.837 34.3 -70.4-129.4 162.6 36.5 -24.7 8.0 70 71 A C T 3 S+ 0 0 70 -52,-0.3 -60,-0.2 -2,-0.3 3,-0.1 -0.252 118.2 22.6 -50.5 130.2 37.2 -27.5 5.5 71 72 A G T 3 S+ 0 0 43 -62,-2.0 -1,-0.3 1,-0.3 -61,-0.1 0.250 87.6 137.2 93.7 -13.8 39.4 -30.2 7.0 72 73 A D < - 0 0 39 -3,-2.1 -63,-2.8 -64,-0.1 2,-0.6 -0.326 50.5-135.3 -63.3 148.6 38.4 -29.5 10.6 73 74 A R E -A 8 0A 80 -65,-0.2 24,-2.7 -3,-0.1 25,-0.4 -0.947 29.6-172.2-107.0 122.6 37.8 -32.5 12.9 74 75 A L E -AD 7 96A 0 -67,-3.0 -67,-2.6 -2,-0.6 2,-0.4 -0.745 19.5-143.2-114.9 155.4 34.7 -31.9 15.0 75 76 A L E -AD 6 95A 40 20,-2.9 20,-2.6 -2,-0.3 2,-0.6 -0.982 8.1-161.2-114.1 132.5 32.9 -33.7 17.8 76 77 A V E -AD 5 94A 0 -71,-2.9 -71,-2.8 -2,-0.4 2,-0.5 -0.960 10.5-160.4-109.9 111.9 29.1 -33.8 18.1 77 78 A N E -AD 4 93A 60 16,-3.1 16,-2.1 -2,-0.6 2,-0.4 -0.847 11.0-166.4 -99.3 126.8 28.1 -34.7 21.6 78 79 A L E -AD 3 92A 2 -75,-3.0 -75,-2.1 -2,-0.5 2,-0.4 -0.898 16.1-174.3-120.8 133.7 24.6 -36.0 21.9 79 80 A T E -AD 2 91A 66 12,-2.4 12,-2.9 -2,-0.4 2,-0.4 -0.999 12.8-157.7-120.7 134.6 22.2 -36.6 24.8 80 81 A I E + D 0 90A 5 -79,-2.6 2,-0.3 -2,-0.4 10,-0.2 -0.942 12.1 178.3-116.5 136.2 18.8 -38.3 24.3 81 82 A T E - D 0 89A 71 8,-2.0 8,-3.0 -2,-0.4 2,-0.7 -0.954 28.9-126.0-133.6 142.2 15.9 -37.9 26.6 82 83 A Q E + D 0 88A 64 -2,-0.3 6,-0.3 6,-0.2 3,-0.1 -0.857 25.2 178.9 -91.4 120.4 12.3 -39.3 26.5 83 84 A A - 0 0 47 4,-1.7 2,-0.3 -2,-0.7 5,-0.2 0.728 64.0 -13.6 -93.7 -23.9 9.9 -36.4 26.8 84 85 A S S S- 0 0 33 3,-1.9 3,-0.3 1,-0.0 39,-0.2 -0.907 83.3 -78.1-160.8-178.7 6.6 -38.4 26.5 85 86 A A S S+ 0 0 59 -2,-0.3 38,-2.6 1,-0.2 3,-0.0 0.813 132.5 25.8 -58.3 -28.9 5.2 -41.8 25.6 86 87 A H S S+ 0 0 46 36,-0.3 26,-2.4 1,-0.1 2,-0.4 0.404 114.9 66.9-121.4 -0.5 5.6 -40.8 21.9 87 88 A R E - E 0 111A 78 -3,-0.3 -3,-1.9 24,-0.2 -4,-1.7 -0.969 47.4-177.1-133.4 137.6 8.3 -38.1 21.9 88 89 A F E -DE 82 110A 0 22,-2.4 22,-2.5 -2,-0.4 2,-0.4 -0.941 14.8-143.7-128.8 163.1 12.1 -38.0 22.5 89 90 A C E -DE 81 109A 14 -8,-3.0 -8,-2.0 -2,-0.3 2,-0.4 -0.979 3.4-156.6-133.2 122.9 14.5 -35.1 22.4 90 91 A C E -DE 80 108A 0 18,-3.1 18,-2.1 -2,-0.4 2,-0.4 -0.837 7.4-163.4 -99.0 132.7 18.1 -35.0 21.2 91 92 A D E -DE 79 107A 62 -12,-2.9 -12,-2.4 -2,-0.4 2,-0.4 -0.970 12.7-169.9-117.1 130.3 20.5 -32.3 22.6 92 93 A Y E -DE 78 106A 4 14,-2.9 14,-2.2 -2,-0.4 2,-0.4 -0.934 18.8-170.8-125.7 141.2 23.7 -31.6 20.7 93 94 A E E -DE 77 105A 110 -16,-2.1 -16,-3.1 -2,-0.4 2,-0.5 -0.999 13.7-157.5-122.5 134.1 26.9 -29.7 21.2 94 95 A I E +DE 76 104A 0 10,-2.9 9,-3.2 -2,-0.4 10,-1.5 -0.939 22.7 163.1-111.3 126.1 29.4 -29.3 18.3 95 96 A S E -DE 75 102A 16 -20,-2.6 -20,-2.9 -2,-0.5 2,-0.3 -0.916 45.1 -94.0-136.0 159.4 33.0 -28.6 19.1 96 97 A Q E > -D 74 0A 25 5,-2.1 4,-1.6 -2,-0.3 -22,-0.2 -0.605 35.9-136.5 -67.8 133.8 36.5 -28.7 17.6 97 98 A A T 4 S+ 0 0 23 -24,-2.7 -1,-0.1 -2,-0.3 -23,-0.1 0.893 96.5 35.4 -63.7 -39.4 38.0 -32.0 18.6 98 99 A E T 4 S+ 0 0 156 -25,-0.4 -1,-0.2 1,-0.1 -24,-0.1 0.929 128.6 28.7 -87.1 -48.2 41.4 -30.6 19.5 99 100 A S T 4 S- 0 0 80 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.646 91.4-135.5 -88.4 -18.0 40.7 -27.2 21.1 100 101 A A < + 0 0 71 -4,-1.6 2,-0.2 1,-0.2 -3,-0.1 0.573 43.2 165.1 67.1 11.1 37.2 -28.1 22.4 101 102 A Q - 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E 0 87A 10 -55,-2.4 2,-0.5 -2,-0.4 -24,-0.2 -0.945 18.4-129.6-129.7 150.2 7.8 -38.4 17.5 112 113 A C - 0 0 1 -26,-2.4 9,-2.9 9,-0.4 2,-0.4 -0.868 30.2-179.3 -96.2 127.0 6.4 -41.8 16.7 113 114 A I E -KL 54 120C 10 -59,-2.4 -59,-2.6 -2,-0.5 2,-0.3 -0.977 26.0-125.9-126.4 142.3 3.2 -41.9 14.7 114 115 A A E >> -KL 53 119C 18 5,-2.9 4,-1.6 -2,-0.4 5,-1.0 -0.641 46.4 -97.0 -78.6 139.8 1.1 -44.7 13.4 115 116 A L T 45S+ 0 0 54 -63,-2.5 -1,-0.0 -2,-0.3 0, 0.0 -0.810 88.1 11.0-108.5 151.7 0.5 -44.7 9.7 116 117 A P T 45S+ 0 0 118 0, 0.0 -1,-0.2 0, 0.0 -63,-0.0 -1.000 128.0 48.9 -88.5 -7.0 -1.5 -43.9 7.6 117 118 A E T 45S- 0 0 110 1,-0.1 -2,-0.2 2,-0.1 -3,-0.0 0.658 92.8-137.8 -71.8 -17.2 -3.6 -41.9 10.1 118 119 A R T <5 + 0 0 110 -4,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.873 46.0 154.5 62.2 41.5 -0.5 -40.1 11.5 119 120 A K E < -L 114 0C 151 -5,-1.0 -5,-2.9 1,-0.1 -1,-0.2 -0.804 52.1 -92.8-101.5 143.8 -1.7 -40.4 15.1 120 121 A K E -L 113 0C 140 -2,-0.3 -7,-0.3 -7,-0.2 -1,-0.1 -0.187 48.3-177.8 -54.9 138.1 0.8 -40.3 18.0 121 122 A A - 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