==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAR-11 3R3Y . COMPND 2 MOLECULE: FLUOROACETATE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; . AUTHOR P.W.Y.CHAN,A.F.YAKUNIN,E.A.EDWARDS,E.F.PAI . 587 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 415 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 0 0.0 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 . 21 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 202 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 5 1 5 2 1 0 0 4 5 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 4 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 3 1 0 0 0 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 2 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 4 A L 0 0 113 0, 0.0 194,-0.1 0, 0.0 193,-0.1 0.000 360.0 360.0 360.0 143.5 7.9 -29.9 27.7 2 5 A A - 0 0 33 192,-0.3 2,-0.9 1,-0.1 196,-0.0 -0.305 360.0-123.7 -71.0 151.7 5.3 -29.7 24.9 3 6 A D + 0 0 88 1,-0.1 -1,-0.1 -2,-0.1 191,-0.0 -0.810 31.3 178.8 -91.9 107.9 5.8 -27.9 21.7 4 7 A L S S+ 0 0 7 -2,-0.9 -1,-0.1 1,-0.2 -2,-0.0 0.313 71.3 57.9 -94.2 5.9 2.8 -25.5 21.7 5 8 A F S > S- 0 0 0 3,-0.1 3,-2.9 43,-0.1 -1,-0.2 -0.451 78.6-162.8-135.2 60.2 3.5 -23.8 18.5 6 9 A P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.105 78.2 17.0 -54.0 128.8 3.6 -26.7 16.0 7 10 A G T 3 S+ 0 0 84 1,-0.3 2,-0.2 18,-0.0 0, 0.0 0.200 95.2 119.3 96.5 -27.1 5.5 -25.5 12.9 8 11 A F < - 0 0 23 -3,-2.9 -1,-0.3 17,-0.1 17,-0.2 -0.557 57.2-132.4 -70.6 147.1 7.1 -22.3 14.4 9 12 A G E -A 24 0A 38 15,-2.5 15,-1.7 -2,-0.2 2,-0.3 -0.114 16.8-126.7 -81.1 173.1 10.8 -22.1 14.4 10 13 A S E -A 23 0A 63 13,-0.2 2,-0.3 2,-0.0 13,-0.2 -0.832 18.7-171.3-113.0 167.5 13.0 -21.1 17.3 11 14 A E E -A 22 0A 90 11,-1.6 11,-2.4 -2,-0.3 2,-0.5 -0.917 16.4-158.5-152.9 144.1 15.6 -18.5 17.7 12 15 A W E -A 21 0A 120 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.951 30.2-160.0-118.5 101.4 18.1 -17.8 20.6 13 16 A I E -A 20 0A 11 7,-3.0 7,-2.2 -2,-0.5 2,-0.2 -0.734 7.9-133.4 -99.1 121.7 18.9 -14.2 19.9 14 17 A N + 0 0 106 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.529 30.1 164.1 -74.1 143.1 22.0 -12.5 21.3 15 18 A T > - 0 0 21 -2,-0.2 3,-1.5 80,-0.0 73,-0.1 -0.938 53.6 -99.7-140.5 172.7 21.9 -9.1 22.9 16 19 A S T 3 S+ 0 0 97 -2,-0.3 3,-0.1 1,-0.3 72,-0.1 0.687 125.3 45.3 -64.9 -22.8 24.3 -7.1 25.1 17 20 A S T 3 S- 0 0 49 1,-0.4 -1,-0.3 71,-0.1 2,-0.2 0.272 126.8 -76.4-104.2 5.6 22.2 -8.2 28.1 18 21 A G < - 0 0 19 -3,-1.5 -1,-0.4 52,-0.1 2,-0.2 -0.467 64.5 -42.8 118.7 171.0 21.9 -11.9 27.2 19 22 A R - 0 0 88 -5,-0.2 50,-2.3 -2,-0.2 2,-0.5 -0.464 41.3-149.5 -74.1 145.8 20.0 -14.2 24.9 20 23 A I E -A 13 0A 1 -7,-2.2 -7,-3.0 48,-0.2 2,-0.4 -0.959 12.0-145.7-106.3 126.5 16.3 -13.8 24.2 21 24 A F E +A 12 0A 5 -2,-0.5 40,-2.8 -9,-0.2 2,-0.3 -0.697 27.6 169.8 -86.7 133.2 14.5 -17.1 23.4 22 25 A A E -AB 11 60A 0 -11,-2.4 -11,-1.6 -2,-0.4 2,-0.4 -0.997 33.7-138.6-142.1 150.0 11.7 -16.8 20.8 23 26 A R E -AB 10 59A 19 36,-2.2 36,-3.3 -2,-0.3 2,-0.4 -0.830 29.3-163.3 -90.0 137.2 9.3 -18.9 18.7 24 27 A V E +AB 9 58A 14 -15,-1.7 -15,-2.5 -2,-0.4 2,-0.3 -0.983 19.6 144.0-131.4 128.6 8.9 -17.5 15.3 25 28 A G E + B 0 57A 9 32,-2.3 32,-2.7 -2,-0.4 -17,-0.1 -0.911 32.4 36.9-150.3 177.6 6.3 -18.2 12.7 26 29 A G E - B 0 56A 30 -2,-0.3 30,-0.3 30,-0.2 2,-0.3 -0.201 64.9-109.1 75.6-158.1 4.1 -16.8 9.9 27 30 A D + 0 0 118 28,-0.9 -1,-0.0 25,-0.6 -2,-0.0 -0.963 66.3 61.6-170.6 154.4 5.0 -14.2 7.3 28 31 A G S S+ 0 0 48 -2,-0.3 27,-0.2 27,-0.2 28,-0.1 -0.825 92.8 4.8 111.7-161.5 4.1 -10.6 6.7 29 32 A P S S- 0 0 79 0, 0.0 27,-2.2 0, 0.0 2,-0.3 -0.290 86.6-101.0 -56.3 146.1 4.6 -7.5 8.9 30 33 A P E -c 56 0A 30 0, 0.0 72,-2.6 0, 0.0 2,-0.4 -0.536 40.3-178.4 -76.8 135.5 6.6 -8.2 12.1 31 34 A L E -cd 57 102A 0 25,-3.0 27,-2.8 -2,-0.3 2,-0.4 -0.987 10.5-158.0-137.9 113.4 4.6 -8.6 15.3 32 35 A L E -cd 58 103A 2 70,-2.6 72,-2.5 -2,-0.4 2,-0.4 -0.849 6.3-158.9 -93.1 133.9 6.4 -9.2 18.7 33 36 A L E -cd 59 104A 0 25,-2.7 27,-1.6 -2,-0.4 2,-0.5 -0.978 5.1-166.0-115.1 129.9 4.4 -10.8 21.5 34 37 A L E -cd 60 105A 0 70,-2.3 72,-2.5 -2,-0.4 27,-0.1 -0.965 5.3-155.9-124.4 115.9 5.6 -10.3 25.1 35 38 A H - 0 0 0 25,-0.7 74,-0.3 -2,-0.5 2,-0.1 -0.087 9.7-152.0 -71.5 179.2 4.2 -12.5 28.0 36 39 A G > - 0 0 0 72,-0.2 3,-1.9 4,-0.2 71,-0.1 -0.416 35.5 -2.4-135.4-152.8 4.1 -11.6 31.7 37 40 A F T 3 S+ 0 0 3 1,-0.3 71,-0.1 -2,-0.1 3,-0.1 -0.782 117.8 0.6 -97.9 137.4 4.1 -13.1 35.2 38 41 A P T 3 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 -0.387 119.6 76.7-103.4 68.3 4.1 -16.0 36.2 39 42 A Q < - 0 0 2 -3,-1.9 2,-0.2 163,-0.1 27,-0.2 -0.477 58.8-140.1-124.1-174.7 4.2 -17.2 32.6 40 43 A T > - 0 0 5 -2,-0.2 3,-2.1 25,-0.1 -4,-0.2 -0.790 51.5 -72.0-138.0-178.1 6.4 -17.6 29.6 41 44 A H G > S+ 0 0 3 1,-0.3 3,-1.8 -2,-0.2 19,-0.1 0.718 117.1 80.1 -50.5 -28.3 6.1 -17.1 25.9 42 45 A V G > S+ 0 0 1 1,-0.3 3,-2.2 2,-0.1 -1,-0.3 0.690 70.1 82.7 -59.8 -15.3 3.8 -20.2 25.7 43 46 A M G < S+ 0 0 0 -3,-2.1 3,-0.4 1,-0.3 -1,-0.3 0.714 85.0 59.0 -63.6 -20.0 0.9 -18.1 26.9 44 47 A W G X> S+ 0 0 0 -3,-1.8 4,-3.0 1,-0.2 3,-1.1 0.275 72.9 108.8 -83.9 2.6 0.4 -17.0 23.4 45 48 A H T <4 S+ 0 0 16 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.770 78.0 47.0 -60.2 -24.6 -0.1 -20.6 22.1 46 49 A R T 34 S+ 0 0 130 -3,-0.4 -1,-0.3 -4,-0.2 4,-0.2 0.648 123.4 31.4 -92.9 -17.8 -3.8 -20.2 21.4 47 50 A V T <> S+ 0 0 0 -3,-1.1 4,-2.3 2,-0.1 5,-0.2 0.711 102.6 73.9-108.0 -25.1 -3.6 -16.8 19.6 48 51 A A H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.864 92.7 53.5 -65.1 -42.1 -0.2 -17.0 17.8 49 52 A P H > S+ 0 0 55 0, 0.0 4,-0.6 0, 0.0 -1,-0.2 0.937 111.2 47.6 -58.2 -41.6 -1.2 -19.5 15.1 50 53 A K H >4 S+ 0 0 103 1,-0.2 3,-1.0 2,-0.2 4,-0.3 0.916 112.7 47.9 -62.7 -45.2 -4.1 -17.3 14.1 51 54 A L H >X S+ 0 0 0 -4,-2.3 3,-2.1 1,-0.2 4,-1.8 0.870 102.3 64.7 -61.2 -34.8 -1.8 -14.2 14.1 52 55 A A H 3< S+ 0 0 15 -4,-2.4 -25,-0.6 1,-0.3 -1,-0.2 0.679 88.8 69.1 -65.5 -14.0 0.7 -16.1 12.0 53 56 A E T << S+ 0 0 127 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.685 118.8 18.6 -74.6 -15.6 -1.8 -16.3 9.2 54 57 A R T <4 S+ 0 0 135 -3,-2.1 2,-0.3 -4,-0.3 -2,-0.2 0.521 125.5 38.1-126.8 -25.1 -1.4 -12.6 8.8 55 58 A F S < S- 0 0 9 -4,-1.8 -28,-0.9 -27,-0.2 2,-0.8 -0.929 76.5-108.1-131.7 157.4 2.0 -11.6 10.5 56 59 A K E -Bc 26 30A 77 -27,-2.2 -25,-3.0 -2,-0.3 2,-0.5 -0.872 50.7-154.2 -82.8 110.1 5.5 -12.7 11.0 57 60 A V E -Bc 25 31A 0 -32,-2.7 -32,-2.3 -2,-0.8 2,-0.5 -0.858 18.6-169.2-100.7 129.8 5.1 -13.5 14.7 58 61 A I E -Bc 24 32A 2 -27,-2.8 -25,-2.7 -2,-0.5 2,-0.7 -0.976 4.9-167.6-117.1 114.8 8.0 -13.4 17.2 59 62 A V E -Bc 23 33A 0 -36,-3.3 -36,-2.2 -2,-0.5 2,-0.3 -0.910 19.1-172.6-108.6 98.7 6.9 -14.9 20.6 60 63 A A E -Bc 22 34A 1 -27,-1.6 -25,-0.7 -2,-0.7 2,-0.4 -0.722 27.4-130.0-104.0 145.4 9.7 -14.0 23.0 61 64 A D - 0 0 0 -40,-2.8 -40,-0.2 -2,-0.3 3,-0.1 -0.714 40.9-113.3 -79.7 132.2 10.6 -14.9 26.6 62 65 A L > - 0 0 0 -2,-0.4 3,-2.8 1,-0.2 6,-0.3 -0.189 47.8 -72.6 -59.5 155.4 11.2 -11.7 28.5 63 66 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 7,-0.2 -0.289 125.2 10.1 -44.6 124.8 14.7 -11.0 29.8 64 67 A G T 3 S+ 0 0 0 5,-2.1 2,-0.3 1,-0.2 147,-0.2 0.347 111.2 102.7 84.8 -9.9 15.2 -13.4 32.6 65 68 A Y S X S- 0 0 3 -3,-2.8 3,-2.2 4,-0.2 2,-0.3 -0.748 82.0 -17.2-109.1 156.1 12.1 -15.5 32.0 66 69 A G T 3 S- 0 0 8 -2,-0.3 -26,-0.0 1,-0.3 -6,-0.0 -0.373 129.2 -21.1 64.8-117.5 11.5 -18.8 30.3 67 70 A W T 3 S+ 0 0 97 -2,-0.3 -1,-0.3 -46,-0.1 2,-0.1 0.317 107.2 112.7-108.2 2.3 14.6 -19.8 28.3 68 71 A S S < S- 0 0 0 -3,-2.2 -48,-0.2 -6,-0.3 -6,-0.1 -0.436 79.7 -95.2 -65.2 154.2 16.0 -16.3 28.0 69 72 A D - 0 0 49 -50,-2.3 -5,-2.1 -2,-0.1 -4,-0.2 -0.238 30.5-127.1 -67.0 157.7 19.2 -15.7 29.8 70 73 A M - 0 0 60 -7,-0.2 -1,-0.1 -6,-0.1 -52,-0.1 -0.843 20.6-151.7-106.8 90.8 19.1 -14.2 33.3 71 74 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 -53,-0.1 -0.308 31.2-100.1 -60.2 149.4 21.4 -11.1 33.6 72 75 A E - 0 0 187 1,-0.1 2,-0.0 7,-0.0 0, 0.0 -0.494 42.3-134.2 -71.8 135.4 22.8 -10.5 37.0 73 76 A S - 0 0 24 -2,-0.2 2,-0.3 5,-0.1 -1,-0.1 -0.081 16.1-151.2 -81.3-178.7 20.8 -7.8 38.7 74 77 A D > - 0 0 50 -2,-0.0 3,-1.9 0, 0.0 -1,-0.1 -0.824 42.3 -75.8-143.2-172.8 22.1 -4.8 40.7 75 78 A E T 3 S+ 0 0 155 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.730 131.3 45.1 -69.4 -20.3 21.0 -2.7 43.5 76 79 A Q T 3 S- 0 0 115 145,-0.1 -1,-0.3 146,-0.0 146,-0.3 0.305 107.8-122.0-101.3 8.7 18.5 -0.8 41.3 77 80 A H X> + 0 0 29 -3,-1.9 3,-2.0 3,-0.1 4,-0.6 0.773 52.1 167.2 60.7 33.6 17.2 -4.0 39.7 78 81 A T G >4 + 0 0 58 1,-0.3 3,-1.6 2,-0.2 6,-0.4 0.811 61.5 50.9 -60.3 -44.6 18.3 -2.4 36.4 79 82 A P G 34 S+ 0 0 19 0, 0.0 -1,-0.3 0, 0.0 9,-0.1 0.714 112.7 49.8 -68.5 -16.3 18.2 -5.3 33.9 80 83 A Y G <4 S+ 0 0 3 -3,-2.0 -2,-0.2 134,-0.1 2,-0.1 0.379 84.5 109.3-105.1 4.9 14.6 -6.1 35.1 81 84 A T S S+ 0 0 3 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.880 112.6 57.5 -68.1 -34.7 11.0 -2.1 31.9 83 86 A R H > S+ 0 0 68 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.947 111.7 41.0 -59.2 -46.9 13.3 0.5 30.4 84 87 A A H > S+ 0 0 19 -6,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.912 114.1 51.7 -72.4 -39.6 16.2 -2.0 30.3 85 88 A M H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.907 109.5 51.1 -60.6 -39.2 14.0 -4.9 29.1 86 89 A A H X S+ 0 0 2 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.925 110.0 48.9 -64.4 -43.1 12.6 -2.7 26.3 87 90 A K H X S+ 0 0 122 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.913 111.5 51.0 -61.4 -42.0 16.2 -1.8 25.2 88 91 A Q H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.928 110.8 46.7 -62.8 -43.5 17.1 -5.4 25.3 89 92 A L H X S+ 0 0 2 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.863 107.7 56.8 -70.3 -33.7 14.2 -6.4 23.1 90 93 A I H X S+ 0 0 16 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.930 108.5 48.2 -59.8 -43.2 14.9 -3.6 20.7 91 94 A E H X S+ 0 0 68 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.937 110.4 50.8 -63.5 -39.4 18.4 -5.1 20.3 92 95 A A H X S+ 0 0 2 -4,-2.3 4,-0.8 1,-0.2 3,-0.3 0.926 109.9 49.7 -62.9 -45.8 16.9 -8.6 19.8 93 96 A M H ><>S+ 0 0 3 -4,-2.7 5,-2.8 1,-0.2 3,-1.0 0.895 106.3 56.4 -64.0 -37.8 14.5 -7.3 17.1 94 97 A E H ><5S+ 0 0 93 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.852 98.8 61.2 -61.7 -31.9 17.4 -5.6 15.3 95 98 A Q H 3<5S+ 0 0 129 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.801 107.2 45.2 -62.9 -28.5 19.2 -8.9 15.2 96 99 A L T <<5S- 0 0 51 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.358 125.1-106.0 -90.6 -0.4 16.3 -10.1 13.1 97 100 A G T < 5S+ 0 0 57 -3,-1.4 2,-0.7 -4,-0.2 -3,-0.2 0.725 76.6 136.8 78.4 22.7 16.3 -7.0 11.0 98 101 A H < + 0 0 37 -5,-2.8 -1,-0.2 1,-0.1 -2,-0.2 -0.905 10.6 152.8-108.1 107.3 13.3 -5.5 12.6 99 102 A V S S+ 0 0 85 -2,-0.7 2,-0.3 1,-0.3 -1,-0.1 0.432 75.5 34.0-108.5 -6.2 13.7 -1.8 13.4 100 103 A H S S+ 0 0 105 -7,-0.1 -1,-0.3 2,-0.0 2,-0.3 -0.936 81.7 149.5-152.8 117.6 10.0 -0.8 13.2 101 104 A F E - 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