==== 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 3R40 . 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 . 578 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21156.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 412 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 4.2 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 . 25 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 34.8 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 4 5 2 0 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 1 2 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 0 112 0, 0.0 2,-0.1 0, 0.0 194,-0.1 0.000 360.0 360.0 360.0 141.9 7.8 -29.8 27.7 2 5 A A - 0 0 33 192,-0.3 2,-0.8 1,-0.1 196,-0.0 -0.375 360.0-122.8 -77.6 152.4 5.3 -29.6 24.8 3 6 A D + 0 0 88 1,-0.1 -1,-0.1 -2,-0.1 191,-0.0 -0.795 32.0 178.0 -84.5 106.4 5.8 -27.8 21.6 4 7 A L + 0 0 8 -2,-0.8 -1,-0.1 1,-0.2 -2,-0.0 0.326 69.1 59.6 -99.6 10.0 2.8 -25.5 21.7 5 8 A F S > S- 0 0 1 3,-0.1 3,-2.6 43,-0.1 -1,-0.2 -0.583 78.6-160.3-133.6 63.9 3.6 -23.7 18.4 6 9 A P T 3 S+ 0 0 105 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.195 77.1 14.3 -57.8 129.3 3.6 -26.4 15.9 7 10 A G T 3 S+ 0 0 84 1,-0.3 2,-0.2 18,-0.1 0, 0.0 0.217 96.1 121.4 91.6 -18.5 5.5 -25.3 12.8 8 11 A F < - 0 0 22 -3,-2.6 -1,-0.3 17,-0.1 17,-0.2 -0.565 58.4-130.0 -73.1 145.8 7.1 -22.2 14.4 9 12 A G E -A 24 0A 39 15,-2.4 15,-1.7 -2,-0.2 2,-0.4 -0.163 15.0-127.4 -77.9-177.9 10.9 -22.0 14.5 10 13 A S E -A 23 0A 72 13,-0.2 2,-0.4 2,-0.0 13,-0.2 -0.989 23.2-175.6-136.2 138.1 13.0 -21.3 17.5 11 14 A E E -A 22 0A 88 11,-2.6 11,-2.4 -2,-0.4 2,-0.5 -0.996 19.6-156.5-136.3 145.0 15.7 -18.6 17.8 12 15 A W E -A 21 0A 118 -2,-0.4 2,-0.5 9,-0.2 9,-0.2 -0.983 26.0-159.9-116.0 109.7 18.1 -17.7 20.6 13 16 A I E -A 20 0A 8 7,-2.9 7,-2.3 -2,-0.5 2,-0.2 -0.829 8.2-134.4-104.7 121.2 18.9 -14.0 19.9 14 17 A N + 0 0 111 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.508 30.0 165.9 -74.9 141.9 22.1 -12.4 21.3 15 18 A T > - 0 0 21 -2,-0.2 3,-1.6 80,-0.0 73,-0.1 -0.946 52.8 -98.6-138.2 171.9 22.0 -9.0 22.9 16 19 A S T 3 S+ 0 0 96 -2,-0.3 3,-0.1 1,-0.3 72,-0.1 0.621 125.4 44.7 -65.7 -14.5 24.3 -7.0 25.1 17 20 A S T 3 S- 0 0 51 1,-0.4 -1,-0.3 71,-0.1 2,-0.2 0.348 127.1 -76.4-109.1 1.8 22.4 -8.2 28.1 18 21 A G < - 0 0 18 -3,-1.6 -1,-0.4 52,-0.1 2,-0.2 -0.580 65.5 -41.4 123.1 171.0 22.0 -11.8 27.2 19 22 A R - 0 0 88 -2,-0.2 50,-2.4 -5,-0.2 2,-0.5 -0.452 40.8-150.2 -75.7 143.6 20.1 -14.1 24.9 20 23 A I E -A 13 0A 1 -7,-2.3 -7,-2.9 48,-0.2 2,-0.4 -0.960 13.1-146.2-106.4 126.0 16.4 -13.7 24.2 21 24 A F E +A 12 0A 3 -2,-0.5 40,-2.8 40,-0.2 2,-0.3 -0.743 27.0 168.3 -87.6 138.4 14.6 -17.0 23.3 22 25 A A E -AB 11 60A 0 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.4 -1.000 34.9-136.8-146.3 150.4 11.7 -16.7 20.9 23 26 A R E -AB 10 59A 17 36,-2.3 36,-3.2 -2,-0.3 2,-0.4 -0.846 29.7-162.4 -93.3 141.9 9.4 -18.8 18.8 24 27 A V E +AB 9 58A 14 -15,-1.7 -15,-2.4 -2,-0.4 2,-0.3 -0.983 20.5 143.9-133.7 129.4 9.0 -17.4 15.3 25 28 A G E + B 0 57A 9 32,-2.4 32,-2.5 -2,-0.4 -17,-0.1 -0.921 32.5 38.9-151.9 175.1 6.3 -18.1 12.8 26 29 A G E - B 0 56A 29 -2,-0.3 30,-0.3 30,-0.2 2,-0.3 -0.226 64.6-107.2 80.8-163.0 4.1 -16.6 10.0 27 30 A D + 0 0 118 28,-0.9 -1,-0.0 25,-0.6 -2,-0.0 -0.954 66.6 56.0-167.5 151.2 5.0 -14.0 7.4 28 31 A G S S+ 0 0 48 -2,-0.3 27,-0.2 27,-0.2 3,-0.1 -0.829 93.2 7.1 113.1-160.4 4.1 -10.4 6.8 29 32 A P S S- 0 0 77 0, 0.0 27,-2.2 0, 0.0 2,-0.3 -0.297 85.7-102.3 -57.0 142.9 4.6 -7.4 9.0 30 33 A P E -c 56 0A 29 0, 0.0 72,-2.6 0, 0.0 2,-0.4 -0.569 39.7-178.1 -75.8 137.0 6.6 -8.1 12.2 31 34 A L E -cd 57 102A 0 25,-2.8 27,-2.8 -2,-0.3 2,-0.4 -0.990 11.4-156.2-138.1 116.3 4.7 -8.4 15.5 32 35 A L E -cd 58 103A 1 70,-2.6 72,-2.6 -2,-0.4 2,-0.5 -0.826 7.0-159.5 -94.2 132.3 6.4 -9.0 18.8 33 36 A L E -cd 59 104A 0 25,-2.7 27,-1.7 -2,-0.4 2,-0.5 -0.976 6.0-166.9-115.9 125.6 4.4 -10.7 21.6 34 37 A L E -cd 60 105A 0 70,-2.4 72,-2.3 -2,-0.5 75,-0.1 -0.956 2.4-160.4-122.3 117.1 5.5 -10.3 25.3 35 38 A H - 0 0 0 25,-0.7 74,-0.3 -2,-0.5 2,-0.2 -0.105 8.2-155.6 -72.3-178.0 4.2 -12.4 28.2 36 39 A G > + 0 0 0 72,-0.2 3,-1.9 4,-0.2 71,-0.1 -0.472 35.3 1.0-140.6-151.6 4.3 -11.6 31.9 37 40 A F T 3 S+ 0 0 2 1,-0.3 71,-0.1 -2,-0.2 3,-0.1 -0.728 117.6 2.7 -96.3 141.0 4.3 -13.2 35.3 38 41 A P T 3 S+ 0 0 3 0, 0.0 -1,-0.3 0, 0.0 165,-0.2 -0.424 120.0 74.0-101.4 62.1 4.1 -16.0 36.2 39 42 A Q < - 0 0 3 -3,-1.9 2,-0.2 163,-0.1 27,-0.2 -0.467 58.7-140.8-121.5-173.4 4.2 -17.2 32.6 40 43 A T > - 0 0 5 -2,-0.2 3,-2.2 25,-0.1 -4,-0.2 -0.793 51.9 -72.0-138.6-175.6 6.5 -17.6 29.6 41 44 A H G > S+ 0 0 3 1,-0.3 3,-1.7 -2,-0.2 19,-0.1 0.727 118.3 79.0 -56.7 -22.0 6.1 -17.1 25.9 42 45 A V G > S+ 0 0 1 1,-0.3 3,-2.3 2,-0.2 -1,-0.3 0.689 70.5 82.2 -64.1 -18.9 3.9 -20.2 25.7 43 46 A M G X S+ 0 0 0 -3,-2.2 3,-0.5 1,-0.3 -1,-0.3 0.798 86.6 58.0 -54.3 -26.2 1.0 -18.1 27.0 44 47 A W G X> S+ 0 0 0 -3,-1.7 4,-3.1 1,-0.2 3,-1.5 0.344 73.1 108.2 -83.8 5.3 0.4 -16.9 23.4 45 48 A H G <4 S+ 0 0 14 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.720 77.5 48.4 -64.3 -26.4 -0.0 -20.4 22.1 46 49 A R G <4 S+ 0 0 115 -3,-0.5 -1,-0.3 -4,-0.2 -2,-0.1 0.541 122.5 31.6 -88.9 -11.7 -3.8 -20.1 21.4 47 50 A V T <> S+ 0 0 0 -3,-1.5 4,-2.1 2,-0.1 -2,-0.2 0.623 102.3 74.7-110.6 -30.4 -3.6 -16.8 19.6 48 51 A A H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.1 0.873 92.3 54.3 -60.3 -40.7 -0.2 -16.9 17.9 49 52 A P H > S+ 0 0 53 0, 0.0 4,-0.6 0, 0.0 -1,-0.2 0.944 110.3 47.5 -62.8 -38.7 -1.2 -19.3 15.1 50 53 A K H >4 S+ 0 0 76 1,-0.2 3,-1.1 2,-0.2 4,-0.2 0.931 113.3 47.6 -61.4 -45.4 -4.1 -17.1 14.2 51 54 A L H >X S+ 0 0 0 -4,-2.1 3,-2.0 1,-0.2 4,-1.9 0.891 102.2 64.6 -64.8 -32.2 -1.8 -14.0 14.2 52 55 A A H 3< S+ 0 0 15 -4,-2.5 -25,-0.6 1,-0.3 -1,-0.2 0.628 89.7 68.1 -69.4 -14.4 0.8 -16.0 12.1 53 56 A E T << S+ 0 0 151 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.602 119.3 19.5 -69.5 -17.1 -1.8 -16.1 9.2 54 57 A R T <4 S+ 0 0 135 -3,-2.0 2,-0.3 -4,-0.2 -2,-0.2 0.564 125.4 35.6-127.4 -21.0 -1.4 -12.3 8.9 55 58 A F S < S- 0 0 8 -4,-1.9 -28,-0.9 -27,-0.2 2,-0.8 -0.913 76.8-106.1-137.1 159.6 2.0 -11.3 10.5 56 59 A K E -Bc 26 30A 74 -27,-2.2 -25,-2.8 -2,-0.3 2,-0.5 -0.854 51.1-153.6 -81.6 108.4 5.5 -12.5 11.1 57 60 A V E -Bc 25 31A 0 -32,-2.5 -32,-2.4 -2,-0.8 2,-0.5 -0.832 18.7-169.8-104.3 128.5 5.1 -13.3 14.8 58 61 A I E -Bc 24 32A 2 -27,-2.8 -25,-2.7 -2,-0.5 2,-0.7 -0.968 4.5-167.6-115.7 112.8 8.0 -13.2 17.3 59 62 A V E -Bc 23 33A 0 -36,-3.2 -36,-2.3 -2,-0.5 2,-0.3 -0.896 19.0-171.6-110.6 98.2 7.0 -14.8 20.6 60 63 A A E -Bc 22 34A 1 -27,-1.7 -25,-0.7 -2,-0.7 2,-0.4 -0.732 27.0-130.6-102.4 143.8 9.7 -13.9 23.1 61 64 A D - 0 0 0 -40,-2.8 -40,-0.2 -2,-0.3 3,-0.1 -0.707 41.3-113.0 -77.9 132.3 10.6 -14.8 26.6 62 65 A L > - 0 0 0 -2,-0.4 3,-2.8 1,-0.2 6,-0.3 -0.210 47.6 -73.9 -58.2 155.8 11.3 -11.7 28.6 63 66 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 7,-0.2 -0.263 125.0 10.5 -50.0 128.7 14.8 -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 0.342 111.1 103.5 79.9 -5.2 15.3 -13.4 32.7 65 68 A Y S X S- 0 0 3 -3,-2.8 3,-2.3 4,-0.2 2,-0.2 -0.759 82.7 -19.4-108.2 155.2 12.2 -15.4 32.0 66 69 A G T 3 S- 0 0 7 -2,-0.3 -26,-0.0 1,-0.3 142,-0.0 -0.367 129.6 -19.2 61.1-118.7 11.6 -18.8 30.4 67 70 A W T 3 S+ 0 0 97 -2,-0.2 -1,-0.3 -46,-0.1 2,-0.1 0.305 107.1 111.6-105.9 3.0 14.6 -19.7 28.3 68 71 A S S < S- 0 0 0 -3,-2.3 -48,-0.2 -6,-0.3 -6,-0.1 -0.441 79.5 -94.8 -67.4 151.8 16.1 -16.2 28.0 69 72 A D - 0 0 50 -50,-2.4 -5,-2.1 -2,-0.1 -4,-0.2 -0.270 31.1-128.4 -65.2 158.9 19.3 -15.6 29.8 70 73 A M - 0 0 55 -7,-0.2 -1,-0.1 -6,-0.1 -52,-0.1 -0.859 18.9-150.7-112.4 92.2 19.2 -14.1 33.3 71 74 A P - 0 0 26 0, 0.0 2,-0.2 0, 0.0 -53,-0.1 -0.339 32.1-100.3 -55.1 147.8 21.5 -11.1 33.7 72 75 A E - 0 0 183 1,-0.1 2,-0.0 7,-0.0 139,-0.0 -0.488 43.4-134.1 -67.5 134.8 22.9 -10.6 37.2 73 76 A S - 0 0 25 -2,-0.2 2,-0.2 5,-0.1 -1,-0.1 -0.101 16.6-153.2 -82.6-175.9 20.9 -7.9 38.9 74 77 A D > - 0 0 55 -2,-0.0 3,-2.0 0, 0.0 -1,-0.1 -0.850 41.2 -75.4-147.3-175.3 22.1 -4.9 41.0 75 78 A E T 3 S+ 0 0 156 1,-0.3 -2,-0.0 -2,-0.2 0, 0.0 0.732 130.8 45.0 -66.8 -24.0 20.9 -2.7 43.8 76 79 A Q T 3 S- 0 0 121 145,-0.1 -1,-0.3 146,-0.0 146,-0.3 0.308 108.3-122.1-101.1 10.6 18.6 -0.8 41.5 77 80 A H X> + 0 0 29 -3,-2.0 3,-1.8 1,-0.1 4,-0.5 0.771 51.4 167.2 63.1 28.1 17.2 -4.0 39.9 78 81 A T G >4 + 0 0 62 1,-0.3 3,-1.7 2,-0.2 6,-0.4 0.816 61.5 50.1 -57.4 -46.9 18.4 -2.4 36.6 79 82 A P G 34 S+ 0 0 20 0, 0.0 -1,-0.3 0, 0.0 9,-0.1 0.719 113.0 49.7 -64.9 -19.7 18.2 -5.3 34.1 80 83 A Y G <4 S+ 0 0 2 -3,-1.8 -2,-0.2 134,-0.1 2,-0.1 0.373 84.1 109.9-103.3 4.7 14.6 -6.1 35.2 81 84 A T S S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.866 112.9 58.3 -65.7 -33.5 11.0 -2.1 32.0 83 86 A R H > S+ 0 0 71 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.929 110.9 41.3 -56.2 -50.3 13.3 0.5 30.6 84 87 A A H > S+ 0 0 19 -6,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.916 114.0 51.4 -69.2 -40.6 16.2 -2.0 30.4 85 88 A M H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.910 110.0 50.8 -61.3 -40.3 14.0 -4.9 29.2 86 89 A A H X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.924 109.2 49.8 -62.6 -45.9 12.7 -2.7 26.4 87 90 A K H X S+ 0 0 124 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.902 111.7 50.0 -55.5 -44.4 16.2 -1.7 25.4 88 91 A Q H X S+ 0 0 3 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.908 110.7 47.8 -63.3 -44.3 17.2 -5.4 25.3 89 92 A L H X S+ 0 0 1 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.858 107.4 56.3 -69.9 -31.5 14.2 -6.4 23.2 90 93 A I H X S+ 0 0 17 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.928 108.9 48.0 -59.9 -45.5 14.9 -3.5 20.8 91 94 A E H X S+ 0 0 69 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.920 110.7 51.1 -59.6 -43.2 18.4 -5.0 20.4 92 95 A A H X S+ 0 0 2 -4,-2.3 4,-0.9 1,-0.2 3,-0.2 0.936 109.7 49.2 -62.3 -44.5 17.0 -8.5 19.8 93 96 A M H ><>S+ 0 0 3 -4,-2.6 5,-2.7 1,-0.2 3,-1.0 0.919 107.6 55.4 -63.3 -37.9 14.5 -7.2 17.2 94 97 A E H ><5S+ 0 0 95 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.851 99.0 61.3 -61.0 -32.5 17.4 -5.4 15.4 95 98 A Q H 3<5S+ 0 0 129 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.802 107.0 45.7 -63.7 -28.8 19.3 -8.7 15.2 96 99 A L T <<5S- 0 0 49 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.368 124.8-104.9 -89.9 0.2 16.4 -10.0 13.1 97 100 A G T < 5S+ 0 0 56 -3,-1.4 2,-0.8 -4,-0.3 -3,-0.2 0.679 78.4 134.9 80.3 21.8 16.4 -6.8 11.0 98 101 A H < + 0 0 37 -5,-2.7 -1,-0.2 1,-0.2 -2,-0.2 -0.868 10.7 152.3-107.4 104.6 13.2 -5.3 12.7 99 102 A V S S+ 0 0 83 -2,-0.8 2,-0.3 1,-0.3 -1,-0.2 0.431 75.2 35.4-106.0 -5.3 13.7 -1.7 13.5 100 103 A H S S+ 0 0 103 -7,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.950 81.7 148.8-148.3 120.4 10.0 -0.7 13.3 101 104 A F E - 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