==== 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 3R3V . 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 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 420 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 3.9 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 . 26 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 206 35.1 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 3 3 6 1 1 0 0 4 4 2 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 3 3 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 1 3 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 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 0 114 0, 0.0 194,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 140.3 8.0 -29.8 27.6 2 5 A A - 0 0 34 192,-0.2 2,-0.8 1,-0.1 196,-0.0 -0.302 360.0-123.6 -77.4 151.5 5.5 -29.6 24.6 3 6 A D + 0 0 88 1,-0.1 -1,-0.1 -2,-0.1 191,-0.0 -0.831 30.6 177.4 -90.0 108.0 5.8 -27.7 21.4 4 7 A L S S+ 0 0 9 -2,-0.8 -1,-0.1 1,-0.2 -2,-0.0 0.266 71.9 57.2-100.4 11.9 2.8 -25.5 21.4 5 8 A F S > S- 0 0 1 3,-0.1 3,-2.0 43,-0.1 -1,-0.2 -0.526 79.2-163.0-132.5 46.5 3.5 -23.7 18.2 6 9 A P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.292 77.5 16.2 -41.0 132.4 3.9 -26.6 15.7 7 10 A G T 3 S+ 0 0 84 1,-0.3 2,-0.1 18,-0.0 0, 0.0 -0.075 95.1 118.0 92.5 -33.1 5.7 -25.2 12.6 8 11 A F < - 0 0 24 -3,-2.0 -1,-0.3 1,-0.1 17,-0.2 -0.381 63.2-123.4 -56.3 140.8 7.1 -22.0 14.2 9 12 A G E -A 24 0A 39 15,-2.7 15,-1.8 -2,-0.1 2,-0.4 -0.233 15.8-129.3 -75.0 177.5 10.8 -21.8 14.3 10 13 A S E -A 23 0A 75 13,-0.3 2,-0.4 -2,-0.1 13,-0.2 -0.993 24.2-177.3-135.4 130.9 12.9 -21.3 17.4 11 14 A E E -A 22 0A 81 11,-2.9 11,-2.5 -2,-0.4 2,-0.6 -0.994 21.7-155.7-131.5 142.6 15.7 -18.5 17.7 12 15 A W E -A 21 0A 121 -2,-0.4 2,-0.6 9,-0.2 9,-0.2 -0.983 27.4-158.0-111.8 109.3 18.1 -17.7 20.5 13 16 A I E -A 20 0A 9 7,-3.3 7,-2.2 -2,-0.6 2,-0.2 -0.813 5.9-137.4 -97.2 119.9 18.8 -14.0 19.8 14 17 A N + 0 0 106 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.496 29.5 165.5 -75.3 142.4 22.0 -12.5 21.1 15 18 A T > - 0 0 21 -2,-0.2 3,-1.5 80,-0.0 73,-0.1 -0.946 52.4 -99.3-142.5 168.2 21.9 -9.0 22.6 16 19 A S T 3 S+ 0 0 96 -2,-0.3 3,-0.1 1,-0.3 72,-0.1 0.770 124.0 45.3 -58.4 -25.2 24.3 -7.0 24.7 17 20 A S T 3 S- 0 0 54 1,-0.4 -1,-0.3 71,-0.1 2,-0.2 0.463 127.1 -69.6 -96.4 -3.8 22.3 -8.0 27.8 18 21 A G < - 0 0 16 -3,-1.5 -1,-0.4 70,-0.1 2,-0.2 -0.599 65.2 -50.1 130.9 166.0 21.8 -11.7 27.1 19 22 A R - 0 0 89 -2,-0.2 50,-2.4 -5,-0.2 2,-0.5 -0.474 41.1-150.3 -76.8 146.6 20.1 -14.0 24.8 20 23 A I E -A 13 0A 1 -7,-2.2 -7,-3.3 48,-0.2 2,-0.4 -0.943 11.9-144.5-111.1 128.1 16.3 -13.7 24.1 21 24 A F E +A 12 0A 2 -2,-0.5 40,-2.8 40,-0.3 2,-0.4 -0.703 28.7 168.8 -87.7 136.7 14.5 -17.0 23.3 22 25 A A E -AB 11 60A 0 -11,-2.5 -11,-2.9 -2,-0.4 2,-0.4 -0.996 35.5-138.4-149.7 148.5 11.7 -16.7 20.7 23 26 A R E -AB 10 59A 15 36,-2.4 36,-3.2 -2,-0.4 2,-0.4 -0.853 28.6-165.3 -94.0 139.7 9.4 -18.7 18.6 24 27 A V E +AB 9 58A 18 -15,-1.8 -15,-2.7 -2,-0.4 2,-0.3 -0.981 19.9 139.2-130.2 131.7 9.0 -17.2 15.1 25 28 A G E + B 0 57A 9 32,-2.3 32,-2.7 -2,-0.4 -17,-0.1 -0.927 32.2 42.8-157.3-177.7 6.3 -18.0 12.5 26 29 A G E - B 0 56A 26 -2,-0.3 30,-0.3 30,-0.2 2,-0.3 -0.290 66.5-106.7 73.8-155.9 4.0 -16.6 9.8 27 30 A D + 0 0 111 28,-0.9 -1,-0.0 25,-0.6 30,-0.0 -0.923 66.6 58.9-172.1 151.7 4.8 -14.0 7.2 28 31 A G S S+ 0 0 48 -2,-0.3 27,-0.2 27,-0.2 3,-0.1 -0.831 92.0 4.5 115.2-161.4 3.9 -10.3 6.7 29 32 A P S S- 0 0 77 0, 0.0 27,-2.1 0, 0.0 2,-0.2 -0.248 85.6 -99.7 -60.1 144.9 4.5 -7.3 8.9 30 33 A P E -c 56 0A 28 0, 0.0 72,-2.6 0, 0.0 2,-0.4 -0.518 41.0-178.7 -77.6 132.7 6.5 -7.9 12.1 31 34 A L E -cd 57 102A 0 25,-2.7 27,-2.8 -2,-0.2 2,-0.4 -0.977 10.8-157.6-131.6 120.4 4.6 -8.4 15.3 32 35 A L E -cd 58 103A 1 70,-2.6 72,-2.7 -2,-0.4 2,-0.5 -0.819 6.5-159.3 -97.9 134.2 6.3 -9.0 18.7 33 36 A L E -cd 59 104A 0 25,-2.7 27,-1.5 -2,-0.4 2,-0.5 -0.968 5.5-166.4-118.3 126.9 4.4 -10.6 21.5 34 37 A L E -cd 60 105A 0 70,-2.3 72,-2.5 -2,-0.5 75,-0.1 -0.951 1.6-161.2-124.4 120.8 5.4 -10.3 25.1 35 38 A H - 0 0 0 25,-0.7 74,-0.3 -2,-0.5 2,-0.2 -0.016 8.9-159.4 -79.1 175.5 4.2 -12.4 28.1 36 39 A G > + 0 0 0 72,-0.2 3,-2.1 4,-0.2 71,-0.1 -0.528 34.5 4.7-135.8-148.0 4.4 -11.6 31.7 37 40 A F T 3 S+ 0 0 2 1,-0.3 71,-0.1 -2,-0.2 3,-0.1 -0.743 117.7 2.7 -94.1 135.6 4.2 -13.1 35.2 38 41 A P T 3 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 165,-0.2 -0.451 120.8 71.7-101.9 63.4 4.1 -16.0 36.1 39 42 A Q < - 0 0 2 -3,-2.1 2,-0.2 163,-0.1 27,-0.2 -0.465 58.4-142.3-126.9-173.5 4.2 -17.2 32.5 40 43 A T > - 0 0 5 -2,-0.2 3,-2.1 25,-0.1 -4,-0.2 -0.794 52.6 -69.0-138.9-174.5 6.5 -17.5 29.5 41 44 A H G > S+ 0 0 3 1,-0.3 3,-1.6 -2,-0.2 19,-0.1 0.742 116.9 79.0 -53.7 -25.4 6.1 -17.1 25.7 42 45 A V G > S+ 0 0 1 1,-0.3 3,-2.7 2,-0.1 -1,-0.3 0.734 70.0 82.4 -61.9 -20.3 3.9 -20.1 25.5 43 46 A M G < S+ 0 0 0 -3,-2.1 3,-0.4 1,-0.3 -1,-0.3 0.705 87.1 58.0 -62.5 -11.7 0.8 -18.1 26.8 44 47 A W G X> S+ 0 0 0 -3,-1.6 4,-2.8 1,-0.2 3,-0.8 0.302 73.4 106.8 -87.9 1.7 0.3 -16.9 23.3 45 48 A H T <4 S+ 0 0 16 -3,-2.7 -1,-0.2 1,-0.2 -2,-0.1 0.730 77.6 50.2 -63.4 -23.8 -0.0 -20.4 21.8 46 49 A R T 34 S+ 0 0 114 -3,-0.4 4,-0.2 -4,-0.2 -1,-0.2 0.693 121.7 31.8 -81.1 -27.3 -3.9 -20.1 21.3 47 50 A V T <> S+ 0 0 0 -3,-0.8 4,-2.2 -4,-0.1 5,-0.2 0.704 100.7 79.2 -97.5 -28.9 -3.7 -16.8 19.4 48 51 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.862 90.4 52.8 -49.2 -44.4 -0.3 -17.1 17.7 49 52 A P H > S+ 0 0 61 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.917 110.9 47.9 -62.9 -39.6 -1.5 -19.4 14.8 50 53 A K H >4 S+ 0 0 103 -4,-0.2 3,-0.8 1,-0.2 4,-0.3 0.920 113.1 45.9 -63.5 -45.6 -4.2 -17.0 14.0 51 54 A L H >X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 3,-2.1 0.885 104.2 64.7 -64.1 -33.2 -1.9 -13.9 14.0 52 55 A A H 3< S+ 0 0 14 -4,-2.6 -25,-0.6 1,-0.3 -1,-0.2 0.700 88.0 68.8 -68.0 -17.9 0.6 -15.9 11.9 53 56 A E T << S+ 0 0 136 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.739 120.0 18.1 -66.6 -19.5 -2.0 -16.0 9.1 54 57 A R T <4 S+ 0 0 129 -3,-2.1 2,-0.3 -4,-0.3 -2,-0.2 0.634 124.6 40.6-127.4 -16.5 -1.4 -12.2 8.7 55 58 A F S < S- 0 0 9 -4,-2.3 -28,-0.9 -27,-0.2 2,-0.8 -0.872 77.5-108.9-135.2 159.1 1.9 -11.3 10.4 56 59 A K E -Bc 26 30A 67 -27,-2.1 -25,-2.7 -2,-0.3 2,-0.5 -0.859 49.9-150.4 -80.8 108.4 5.4 -12.4 11.0 57 60 A V E -Bc 25 31A 0 -32,-2.7 -32,-2.3 -2,-0.8 2,-0.5 -0.829 19.3-171.6-100.2 123.4 5.0 -13.4 14.6 58 61 A I E -Bc 24 32A 2 -27,-2.8 -25,-2.7 -2,-0.5 2,-0.8 -0.971 4.9-168.5-112.7 113.1 7.9 -13.2 17.1 59 62 A V E -Bc 23 33A 0 -36,-3.2 -36,-2.4 -2,-0.5 2,-0.3 -0.880 17.3-171.2-110.9 99.0 6.9 -14.8 20.5 60 63 A A E -Bc 22 34A 2 -27,-1.5 -25,-0.7 -2,-0.8 2,-0.5 -0.692 27.2-130.9-102.6 142.1 9.6 -13.8 22.9 61 64 A D - 0 0 0 -40,-2.8 -40,-0.3 -2,-0.3 3,-0.1 -0.753 42.2-114.3 -76.5 132.9 10.6 -14.8 26.5 62 65 A L > - 0 0 0 -2,-0.5 3,-2.6 1,-0.2 6,-0.3 -0.169 47.3 -74.0 -60.4 155.3 11.2 -11.6 28.5 63 66 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 7,-0.2 -0.303 125.3 13.0 -49.6 128.5 14.7 -10.9 29.7 64 67 A G T 3 S+ 0 0 0 5,-2.1 2,-0.3 1,-0.2 147,-0.2 0.304 111.1 102.0 84.2 -7.2 15.2 -13.3 32.6 65 68 A Y S X S- 0 0 2 -3,-2.6 3,-2.3 4,-0.2 2,-0.3 -0.748 82.1 -18.2-111.0 157.1 12.1 -15.4 31.9 66 69 A G T 3 S- 0 0 7 -2,-0.3 -26,-0.0 1,-0.3 142,-0.0 -0.413 129.4 -19.7 61.0-114.9 11.5 -18.8 30.3 67 70 A W T 3 S+ 0 0 96 -2,-0.3 -1,-0.3 -46,-0.1 -45,-0.1 0.276 107.5 112.8-109.7 -0.6 14.6 -19.7 28.2 68 71 A S S < S- 0 0 0 -3,-2.3 -48,-0.2 -6,-0.3 -6,-0.1 -0.394 79.4 -92.7 -63.9 151.3 16.0 -16.2 28.0 69 72 A D - 0 0 52 -50,-2.4 -5,-2.1 1,-0.1 -4,-0.2 -0.308 31.2-129.7 -61.8 156.6 19.2 -15.6 29.8 70 73 A M - 0 0 57 -7,-0.2 -1,-0.1 -6,-0.1 3,-0.1 -0.816 20.0-153.4-109.0 89.8 19.1 -14.2 33.3 71 74 A P - 0 0 30 0, 0.0 2,-0.2 0, 0.0 -53,-0.1 -0.293 31.5-100.6 -55.6 149.3 21.4 -11.1 33.7 72 75 A E - 0 0 185 1,-0.1 2,-0.0 7,-0.0 139,-0.0 -0.477 42.5-135.7 -70.3 136.2 22.7 -10.6 37.2 73 76 A S - 0 0 25 -2,-0.2 2,-0.2 5,-0.1 -1,-0.1 -0.126 15.9-152.0 -86.1-174.9 20.7 -7.8 38.9 74 77 A D > - 0 0 72 -2,-0.0 3,-2.0 0, 0.0 -1,-0.1 -0.810 41.0 -73.8-147.4-175.0 22.0 -4.9 41.0 75 78 A E T 3 S+ 0 0 167 1,-0.3 -2,-0.0 -2,-0.2 0, 0.0 0.732 132.0 44.2 -65.3 -21.9 20.8 -2.7 43.8 76 79 A Q T 3 S- 0 0 105 145,-0.1 -1,-0.3 146,-0.0 146,-0.2 0.277 108.9-121.9-101.5 8.5 18.5 -0.8 41.5 77 80 A H X> + 0 0 28 -3,-2.0 3,-1.8 1,-0.1 4,-0.6 0.803 51.6 167.6 65.3 26.9 17.1 -3.9 39.8 78 81 A T G >4 + 0 0 60 1,-0.3 3,-1.6 2,-0.2 6,-0.4 0.834 61.6 49.6 -53.1 -50.8 18.4 -2.4 36.5 79 82 A P G 34 S+ 0 0 21 0, 0.0 -1,-0.3 0, 0.0 9,-0.1 0.708 113.5 49.4 -62.6 -21.9 18.2 -5.3 34.0 80 83 A Y G <4 S+ 0 0 1 -3,-1.8 -2,-0.2 134,-0.1 2,-0.1 0.375 84.2 109.5-103.9 8.5 14.6 -6.1 35.1 81 84 A T S S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.856 112.6 58.8 -65.8 -35.4 11.0 -2.1 31.9 83 86 A R H > S+ 0 0 70 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.928 110.7 41.4 -56.7 -45.5 13.3 0.5 30.4 84 87 A A H > S+ 0 0 19 -6,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.905 113.6 52.6 -68.7 -44.3 16.2 -2.0 30.3 85 88 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.903 109.6 49.9 -59.1 -43.4 14.0 -4.8 29.1 86 89 A A H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.928 110.1 50.2 -59.7 -46.6 12.7 -2.5 26.2 87 90 A K H X S+ 0 0 126 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.924 110.9 49.6 -57.0 -41.8 16.2 -1.6 25.2 88 91 A Q H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.903 111.3 47.4 -64.0 -44.3 17.2 -5.3 25.2 89 92 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.847 107.1 56.9 -71.6 -30.2 14.2 -6.3 23.1 90 93 A I H X S+ 0 0 17 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.944 109.1 48.0 -59.5 -45.9 14.9 -3.5 20.6 91 94 A E H X S+ 0 0 70 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.937 110.6 50.4 -60.8 -43.1 18.3 -5.0 20.2 92 95 A A H X S+ 0 0 2 -4,-2.3 4,-0.8 1,-0.2 3,-0.3 0.939 110.8 49.0 -64.6 -41.7 16.9 -8.5 19.7 93 96 A M H ><>S+ 0 0 3 -4,-2.6 5,-2.9 1,-0.2 3,-1.1 0.923 106.9 55.8 -69.3 -30.3 14.5 -7.2 17.1 94 97 A E H ><5S+ 0 0 95 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.859 99.4 60.7 -69.3 -30.6 17.3 -5.4 15.3 95 98 A Q H 3<5S+ 0 0 132 -4,-2.0 -1,-0.3 -3,-0.3 -2,-0.2 0.795 107.4 46.2 -60.5 -28.6 19.2 -8.8 15.1 96 99 A L T <<5S- 0 0 43 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.449 125.7-104.9 -88.2 -0.4 16.2 -10.0 13.0 97 100 A G T < 5S+ 0 0 57 -3,-1.5 2,-0.7 -4,-0.4 -3,-0.2 0.619 77.5 135.5 77.0 25.0 16.2 -6.9 10.9 98 101 A H < + 0 0 39 -5,-2.9 -1,-0.2 -6,-0.1 -2,-0.2 -0.911 11.0 151.9-112.9 106.9 13.2 -5.3 12.6 99 102 A V S S+ 0 0 86 -2,-0.7 2,-0.3 1,-0.3 -1,-0.1 0.353 75.5 34.7-105.3 -7.0 13.6 -1.6 13.4 100 103 A H S S+ 0 0 102 -7,-0.1 -1,-0.3 2,-0.0 2,-0.3 -0.923 81.0 146.2-152.7 114.2 9.9 -0.7 13.1 101 104 A F E - 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