==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-NOV-09 3KVI . COMPND 2 MOLECULE: FLUOROACETYL-COA THIOESTERASE FLK; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CATTLEYA; . AUTHOR M.V.B.DIAS,F.HUANG,D.Y.CHIRGADZE,M.TOSIN,D SPITELLER,E.F.VAL . 266 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11889.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 207 77.8 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 . 92 34.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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-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 . 18 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 3 0 0 0 0 0 1 1 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 0 0 0 1 0 2 0 6 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 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 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 5 A M 0 0 87 0, 0.0 2,-0.5 0, 0.0 90,-0.1 0.000 360.0 360.0 360.0 111.2 17.5 -11.6 37.4 2 6 A R > - 0 0 55 88,-0.0 3,-2.3 0, 0.0 86,-0.3 -0.943 360.0-122.0-117.9 120.7 16.1 -9.3 40.1 3 7 A V T 3 S+ 0 0 98 -2,-0.5 86,-0.2 1,-0.3 3,-0.1 -0.254 101.1 27.6 -49.5 132.0 12.9 -7.3 39.9 4 8 A G T 3 S+ 0 0 38 84,-3.0 -1,-0.3 1,-0.4 2,-0.1 0.203 89.1 129.9 95.8 -14.6 13.5 -3.6 40.3 5 9 A E < - 0 0 64 -3,-2.3 83,-2.7 82,-0.1 -1,-0.4 -0.453 49.5-142.2 -69.9 139.0 17.1 -3.9 38.9 6 10 A R E -A 87 0A 156 81,-0.2 2,-0.4 -2,-0.1 81,-0.3 -0.852 15.0-168.7-107.9 143.2 17.8 -1.4 36.1 7 11 A F E -A 86 0A 48 79,-2.5 79,-3.2 -2,-0.4 2,-0.4 -0.985 11.7-156.4-122.5 143.4 19.9 -1.9 33.0 8 12 A T E -A 85 0A 58 -2,-0.4 2,-0.4 77,-0.2 77,-0.2 -0.954 9.7-171.5-127.8 149.5 20.9 1.0 30.8 9 13 A H E -A 84 0A 5 75,-2.4 75,-2.9 -2,-0.4 2,-0.3 -0.998 9.1-155.3-135.6 122.3 21.8 1.2 27.2 10 14 A D E +A 83 0A 104 -2,-0.4 2,-0.4 73,-0.2 73,-0.2 -0.812 12.8 178.4-106.4 143.8 23.3 4.3 25.4 11 15 A F E -A 82 0A 23 71,-2.2 71,-3.1 -2,-0.3 2,-0.5 -0.916 23.6-143.8-147.2 117.6 23.0 4.9 21.7 12 16 A V E -A 81 0A 87 -2,-0.4 69,-0.2 69,-0.3 68,-0.1 -0.633 32.1-125.1 -80.5 126.2 24.2 7.8 19.7 13 17 A V - 0 0 2 67,-3.0 66,-3.1 -2,-0.5 67,-0.1 -0.629 26.2-156.3 -80.1 117.8 21.6 8.4 17.0 14 18 A P > - 0 0 26 0, 0.0 3,-1.6 0, 0.0 66,-0.0 -0.522 31.3-103.0 -91.2 166.1 23.2 8.4 13.5 15 19 A P G > S+ 0 0 84 0, 0.0 3,-0.8 0, 0.0 6,-0.2 0.765 116.6 63.9 -56.3 -29.0 21.7 10.1 10.4 16 20 A H G 3 S+ 0 0 95 1,-0.2 -3,-0.0 4,-0.1 20,-0.0 0.147 88.4 68.6 -89.2 15.5 20.4 6.7 9.1 17 21 A K G < S+ 0 0 5 -3,-1.6 20,-2.3 17,-0.0 -1,-0.2 0.097 75.6 112.3-117.4 26.9 18.0 6.0 12.0 18 22 A T B X> S-J 36 0B 0 -3,-0.8 4,-1.0 18,-0.3 3,-0.7 -0.269 86.4 -90.5 -91.6 170.8 15.6 8.7 11.1 19 23 A V H >> S+ 0 0 19 16,-1.6 3,-1.3 14,-0.4 4,-1.0 0.908 122.5 55.2 -43.3 -52.1 12.1 8.2 9.8 20 24 A R H 34 S+ 0 0 75 1,-0.3 6,-0.2 12,-0.2 -1,-0.2 0.815 106.3 55.6 -61.7 -23.8 12.9 8.2 6.1 21 25 A H H <4 S+ 0 0 74 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.685 93.1 66.0 -83.1 -20.5 15.4 5.4 6.8 22 26 A L H << S+ 0 0 3 -3,-1.3 -1,-0.2 -4,-1.0 -2,-0.2 0.941 123.2 13.8 -63.9 -44.4 12.9 3.0 8.5 23 27 A Y >< + 0 0 1 -4,-1.0 3,-1.8 1,-0.1 -1,-0.3 -0.771 59.7 169.9-130.0 82.3 10.9 2.6 5.2 24 28 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.791 81.5 72.0 -61.8 -14.1 12.9 3.9 2.2 25 29 A E T 3 S+ 0 0 62 -3,-0.1 3,-0.1 1,-0.1 -4,-0.1 0.528 82.5 87.7 -64.5 -13.0 9.9 2.1 0.5 26 30 A S X> - 0 0 3 -3,-1.8 3,-0.8 -6,-0.2 4,-0.5 -0.834 49.6-177.4-110.8 110.0 7.6 4.8 1.6 27 31 A P G >4 S+ 0 0 95 0, 0.0 3,-0.8 0, 0.0 4,-0.4 0.825 88.9 66.0 -68.1 -28.7 7.0 7.9 -0.4 28 32 A E G 34 S+ 0 0 86 1,-0.2 3,-0.2 2,-0.1 -2,-0.0 0.842 109.3 35.6 -56.6 -32.3 4.7 9.0 2.4 29 33 A F G X4 S+ 0 0 13 -3,-0.8 3,-1.4 -6,-0.2 -1,-0.2 0.424 91.4 102.4 -97.9 -5.4 7.7 9.2 4.8 30 34 A A T << S+ 0 0 50 -3,-0.8 -1,-0.2 -4,-0.5 -2,-0.1 0.837 87.3 33.8 -50.9 -44.4 10.1 10.5 2.1 31 35 A E T 3 S+ 0 0 162 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 -0.343 88.6 135.2-112.0 49.9 10.1 14.1 3.1 32 36 A F < - 0 0 25 -3,-1.4 -12,-0.2 1,-0.1 -3,-0.1 -0.725 65.0 -85.8 -96.4 150.7 9.8 13.8 6.9 33 37 A P - 0 0 2 0, 0.0 2,-1.7 0, 0.0 -14,-0.4 -0.166 47.1-106.4 -50.4 145.7 11.8 15.7 9.5 34 38 A E S S+ 0 0 65 -16,-0.1 2,-0.3 -15,-0.1 -16,-0.0 -0.610 71.3 132.9 -84.2 76.3 15.2 14.0 10.3 35 39 A V - 0 0 5 -2,-1.7 -16,-1.6 42,-0.2 -15,-0.1 -0.963 67.6 -81.5-129.1 152.7 14.3 12.7 13.7 36 40 A F B -J 18 0B 19 40,-3.0 -18,-0.3 -2,-0.3 40,-0.2 -0.204 55.0-118.5 -51.2 126.2 14.8 9.2 15.4 37 41 A A > - 0 0 2 -20,-2.3 4,-2.5 1,-0.1 3,-0.4 -0.454 5.7-131.0 -72.6 143.1 12.0 6.9 14.2 38 42 A A H > S+ 0 0 12 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.893 111.1 55.8 -54.2 -41.4 9.6 5.4 16.6 39 43 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.868 109.4 47.9 -61.8 -38.6 10.1 2.0 15.1 40 44 A F H > S+ 0 0 9 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.888 109.8 51.4 -64.7 -36.3 13.9 2.5 15.8 41 45 A M H X S+ 0 0 8 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.932 109.3 51.2 -65.8 -41.0 13.2 3.6 19.3 42 46 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.956 110.0 49.3 -60.9 -46.7 11.1 0.4 19.7 43 47 A G H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.889 110.8 50.2 -57.2 -40.0 14.0 -1.6 18.4 44 48 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.892 110.0 49.7 -67.6 -40.4 16.5 0.1 20.8 45 49 A M H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.951 112.5 47.3 -66.9 -43.6 14.2 -0.5 23.8 46 50 A E H X S+ 0 0 17 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.917 111.1 52.0 -56.9 -48.0 13.9 -4.2 22.8 47 51 A W H X S+ 0 0 21 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.927 106.9 53.2 -55.2 -46.5 17.7 -4.4 22.3 48 52 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.940 113.1 43.9 -54.2 -45.4 18.2 -2.9 25.8 49 53 A C H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.890 109.2 55.0 -73.5 -39.9 15.9 -5.7 27.3 50 54 A V H X S+ 0 0 13 -4,-2.9 4,-0.6 2,-0.2 -1,-0.2 0.935 111.4 47.2 -50.0 -49.8 17.5 -8.5 25.2 51 55 A R H >< S+ 0 0 101 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.909 110.5 51.6 -62.2 -42.7 20.8 -7.4 26.7 52 56 A A H 3< S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.860 115.0 42.3 -61.6 -35.3 19.4 -7.2 30.2 53 57 A M H >X S+ 0 0 0 -4,-2.4 3,-2.1 1,-0.2 4,-0.6 0.457 79.3 103.6 -94.6 1.7 18.0 -10.7 30.0 54 58 A A G X< S+ 0 0 54 -3,-1.0 3,-1.4 -4,-0.6 -1,-0.2 0.882 79.3 57.6 -55.3 -36.8 21.0 -12.5 28.3 55 59 A P G 34 S+ 0 0 112 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.729 100.1 59.5 -63.7 -18.4 22.0 -14.1 31.6 56 60 A Y G <4 S+ 0 0 72 -3,-2.1 -2,-0.2 -4,-0.1 2,-0.2 0.659 83.8 102.0 -82.2 -17.9 18.5 -15.7 31.9 57 61 A L << - 0 0 56 -3,-1.4 3,-0.1 -4,-0.6 6,-0.0 -0.475 60.9-147.3 -74.6 138.4 18.8 -17.7 28.7 58 62 A E > - 0 0 127 -2,-0.2 3,-1.7 1,-0.1 2,-0.1 -0.515 46.8 -79.0 -89.2 166.1 19.6 -21.4 28.7 59 63 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.441 122.7 31.1 -74.0 144.7 21.6 -22.6 25.7 60 64 A G T 3 S+ 0 0 45 1,-0.3 61,-2.7 -2,-0.1 62,-0.4 0.475 102.3 111.7 98.7 -6.3 19.4 -23.0 22.7 61 65 A E E < +B 120 0A 58 -3,-1.7 -1,-0.3 59,-0.2 2,-0.2 -0.738 32.9 160.8-107.0 158.8 17.1 -20.2 23.8 62 66 A G E -B 119 0A 9 57,-2.3 57,-2.9 -2,-0.3 2,-0.3 -0.716 28.0-117.4-145.8-160.2 16.3 -16.8 22.6 63 67 A S E -B 118 0A 6 55,-0.3 2,-0.4 -2,-0.2 55,-0.2 -0.976 9.7-153.0-147.1 159.9 13.5 -14.3 23.2 64 68 A L E -B 117 0A 31 53,-2.0 53,-2.4 -2,-0.3 2,-0.2 -0.992 26.9-116.5-130.4 141.9 10.8 -12.5 21.3 65 69 A G E +B 116 0A 12 -2,-0.4 51,-0.3 51,-0.2 3,-0.1 -0.567 30.1 178.3 -76.1 140.1 9.1 -9.3 22.1 66 70 A T E + 0 0 49 49,-2.7 140,-2.5 1,-0.4 2,-0.3 0.539 62.5 10.8-120.5 -12.9 5.4 -9.9 22.8 67 71 A A E -BC 115 205A 15 48,-1.3 48,-2.1 138,-0.3 2,-0.4 -0.962 50.5-171.5-161.2 150.7 4.2 -6.3 23.6 68 72 A I E +BC 114 204A 7 136,-2.8 136,-2.8 -2,-0.3 2,-0.4 -0.990 7.0 174.1-141.1 136.7 5.3 -2.8 23.6 69 73 A a E +BC 113 203A 44 44,-2.8 44,-2.2 -2,-0.4 2,-0.3 -0.820 24.3 143.0-144.4 94.9 3.5 0.1 25.1 70 74 A V E -BC 112 202A 5 132,-2.3 132,-2.9 -2,-0.4 2,-0.2 -0.965 39.7-135.8-134.6 161.0 5.2 3.4 25.1 71 75 A T E - C 0 201A 56 40,-2.2 2,-0.4 -2,-0.3 130,-0.3 -0.632 11.3-149.0-104.4 160.5 4.8 7.1 24.7 72 76 A H + 0 0 24 128,-2.4 38,-0.3 -2,-0.2 37,-0.1 -0.955 22.7 170.3-128.5 112.4 7.1 9.3 22.5 73 77 A T + 0 0 90 36,-1.2 2,-0.3 -2,-0.4 37,-0.2 0.410 61.7 16.3-112.3 -8.1 7.1 12.7 24.2 74 78 A A S S- 0 0 32 35,-0.8 2,-0.3 33,-0.1 -1,-0.2 -0.969 73.2-116.7-161.3 157.7 9.9 14.5 22.3 75 79 A A - 0 0 25 -2,-0.3 -38,-0.1 -3,-0.1 32,-0.1 -0.733 20.9-150.3-106.0 154.2 11.8 14.1 19.0 76 80 A T - 0 0 3 -2,-0.3 -40,-3.0 -40,-0.2 3,-0.1 -0.936 3.7-151.7-130.9 114.8 15.5 13.5 18.7 77 81 A P > - 0 0 1 0, 0.0 3,-1.4 0, 0.0 -64,-0.2 -0.461 41.2 -79.2 -79.8 165.1 17.7 14.5 15.9 78 82 A P T 3 S+ 0 0 23 0, 0.0 3,-0.1 0, 0.0 -66,-0.0 -0.171 112.5 46.3 -58.5 147.5 20.8 12.6 14.9 79 83 A G T 3 S+ 0 0 39 -66,-3.1 2,-0.2 1,-0.4 187,-0.0 0.016 85.4 106.4 103.4 -27.7 23.8 13.3 17.1 80 84 A L S < S- 0 0 22 -3,-1.4 -67,-3.0 -67,-0.1 2,-0.7 -0.543 71.2-119.3 -81.8 152.3 22.1 13.0 20.5 81 85 A T E -A 12 0A 55 23,-0.5 2,-0.5 -69,-0.2 -69,-0.3 -0.863 21.0-153.6 -89.6 121.5 22.7 10.1 22.8 82 86 A V E -A 11 0A 0 -71,-3.1 -71,-2.2 -2,-0.7 2,-0.6 -0.830 9.2-162.4 -89.5 123.6 19.5 8.1 23.6 83 87 A T E -AD 10 103A 20 20,-3.2 20,-1.4 -2,-0.5 2,-0.5 -0.957 1.1-161.7-107.7 123.3 19.8 6.4 26.9 84 88 A V E -AD 9 102A 0 -75,-2.9 -75,-2.4 -2,-0.6 2,-0.5 -0.898 0.8-160.8-102.3 131.2 17.3 3.6 27.5 85 89 A T E -AD 8 101A 19 16,-3.4 16,-2.1 -2,-0.5 2,-0.6 -0.960 4.5-167.0-109.5 122.4 16.7 2.5 31.0 86 90 A A E -AD 7 100A 0 -79,-3.2 -79,-2.5 -2,-0.5 2,-0.6 -0.969 2.5-169.8-113.0 110.7 15.1 -1.0 31.4 87 91 A E E -AD 6 99A 69 12,-3.1 12,-2.7 -2,-0.6 -81,-0.2 -0.896 26.0-122.6-102.0 119.0 13.9 -1.7 34.9 88 92 A L E + D 0 98A 0 -83,-2.7 -84,-3.0 -2,-0.6 10,-0.3 -0.422 33.3 173.6 -67.5 133.8 12.8 -5.3 35.4 89 93 A R E - 0 0 121 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.746 62.3 -3.5-111.2 -35.6 9.2 -5.6 36.5 90 94 A S E - D 0 97A 53 7,-1.6 7,-2.1 -88,-0.1 -1,-0.4 -0.985 46.9-173.2-158.9 147.3 8.5 -9.4 36.5 91 95 A V E + D 0 96A 41 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.931 19.8 157.5-144.0 119.7 10.2 -12.6 35.5 92 96 A E E > - D 0 95A 62 3,-2.7 3,-2.2 -2,-0.4 2,-0.3 -0.837 64.2 -62.1-149.4 98.1 8.1 -15.8 35.7 93 97 A G T 3 S- 0 0 53 -2,-0.3 -1,-0.0 1,-0.3 25,-0.0 -0.446 122.7 -5.0 66.3-118.2 9.2 -18.7 33.6 94 98 A R T 3 S+ 0 0 144 -2,-0.3 24,-3.0 -3,-0.1 2,-0.4 0.540 121.2 84.9 -82.4 -9.8 9.2 -17.8 29.9 95 99 A R E < +DE 92 117A 194 -3,-2.2 -3,-2.7 22,-0.2 2,-0.3 -0.820 48.4 170.4-114.7 129.9 7.7 -14.3 30.5 96 100 A L E -DE 91 116A 2 20,-2.5 20,-2.9 -2,-0.4 2,-0.4 -0.968 9.0-168.6-134.8 149.5 9.6 -11.2 31.4 97 101 A S E -DE 90 115A 19 -7,-2.1 -8,-3.2 -2,-0.3 -7,-1.6 -0.997 3.3-172.9-139.7 142.7 8.4 -7.5 31.6 98 102 A W E -DE 88 114A 0 16,-2.6 16,-2.3 -2,-0.4 2,-0.6 -0.978 27.0-130.3-128.9 152.1 10.3 -4.3 32.0 99 103 A R E -DE 87 113A 89 -12,-2.7 -12,-3.1 -2,-0.4 2,-0.4 -0.865 37.1-162.6 -89.1 125.7 9.4 -0.7 32.5 100 104 A V E +DE 86 112A 0 12,-2.6 12,-2.8 -2,-0.6 2,-0.3 -0.903 14.7 174.3-109.4 144.6 11.4 1.1 29.7 101 105 A S E -DE 85 111A 26 -16,-2.1 -16,-3.4 -2,-0.4 2,-0.3 -0.987 8.5-165.0-145.9 154.6 12.3 4.8 29.6 102 106 A A E +DE 84 110A 1 8,-2.5 7,-2.4 -2,-0.3 8,-1.2 -0.976 7.4 179.5-145.0 145.6 14.4 6.8 27.2 103 107 A H E -DE 83 108A 70 -20,-1.4 -20,-3.2 -2,-0.3 5,-0.2 -0.962 22.3-147.2-145.2 147.4 15.9 10.3 27.3 104 108 A D - 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