==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHALOGENASE 03-MAR-98 1ZRM . COMPND 2 MOLECULE: L-2-HALOACID DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR Y.-F.LI,Y.HATA,T.FUJII,T.HISANO,M.NISHIHARA,T.KURIHARA,N.ESA . 220 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10274.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.4 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 . 1 0.5 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 . 12 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 38.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.6 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 1 0 0 0 0 2 3 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 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 0 PARALLEL BRIDGES PER LADDER . 0 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 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 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 3 A Y 0 0 111 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 106.9 22.6 2.1 -9.0 2 4 A I + 0 0 38 1,-0.1 167,-0.2 167,-0.0 166,-0.1 -0.607 360.0 171.0 -81.9 138.9 20.8 3.5 -6.0 3 5 A K + 0 0 104 165,-3.1 108,-2.1 -2,-0.3 2,-0.3 0.413 66.7 26.6-122.4 -11.7 17.4 2.1 -5.1 4 6 A G E -ab 111 169A 0 164,-1.7 166,-2.7 106,-0.2 2,-0.4 -0.978 60.7-146.5-150.7 163.0 16.9 3.8 -1.8 5 7 A I E -ab 112 170A 0 106,-2.6 108,-2.4 -2,-0.3 2,-0.5 -1.000 6.4-155.7-137.2 130.8 17.9 6.9 0.3 6 8 A A E -ab 113 171A 1 164,-3.3 166,-2.9 -2,-0.4 2,-0.4 -0.926 16.5-161.2-106.8 129.8 18.4 7.2 4.0 7 9 A F E -ab 114 172A 0 106,-2.3 108,-2.5 -2,-0.5 2,-0.3 -0.912 16.8-133.5-115.3 140.7 18.0 10.7 5.5 8 10 A D - 0 0 8 164,-1.8 5,-0.4 -2,-0.4 108,-0.2 -0.633 22.6-153.2 -82.4 147.5 19.1 12.1 8.8 9 11 A L >>> + 0 0 0 106,-0.3 5,-1.9 -2,-0.3 4,-1.7 0.956 67.7 62.5 -87.2 -73.8 16.3 14.0 10.5 10 12 A Y B 345S+f 14 0B 9 1,-0.3 -1,-0.2 2,-0.2 5,-0.1 -0.454 123.5 0.4 -64.2 102.0 17.4 16.8 12.8 11 13 A G T 345S+ 0 0 16 3,-2.7 -1,-0.3 -2,-0.8 4,-0.1 0.304 127.3 64.0 103.8 -8.3 19.3 19.4 10.8 12 14 A T T <45S+ 0 0 0 -3,-1.5 -3,-0.2 2,-0.2 -2,-0.2 0.774 122.0 5.5-111.3 -52.4 19.0 17.7 7.4 13 15 A L T <5S+ 0 0 0 -4,-1.7 82,-2.2 -5,-0.4 2,-0.4 0.777 133.4 44.6-100.2 -38.5 15.3 17.7 6.5 14 16 A F E - G 0 93B 55 78,-3.2 78,-0.9 -2,-0.4 3,-0.8 -0.694 11.9-165.7 -85.5 124.6 15.6 22.9 10.8 16 18 A V T > S+ 0 0 25 -2,-0.5 3,-1.4 1,-0.2 4,-0.4 0.492 77.7 85.9 -84.5 -3.4 16.4 23.0 14.6 17 19 A H T >> S+ 0 0 113 1,-0.3 3,-0.7 2,-0.2 4,-0.6 0.690 71.1 79.2 -70.5 -16.4 16.8 26.8 14.5 18 20 A S H X> S+ 0 0 48 -3,-0.8 4,-0.9 1,-0.2 3,-0.7 0.827 84.6 62.3 -57.7 -31.6 13.0 26.8 15.1 19 21 A V H <> S+ 0 0 0 -3,-1.4 4,-2.4 1,-0.2 -1,-0.2 0.858 86.0 70.6 -65.1 -37.1 13.9 26.1 18.7 20 22 A V H <> S+ 0 0 18 -3,-0.7 4,-2.3 -4,-0.4 -1,-0.2 0.822 96.4 55.6 -51.4 -34.4 15.8 29.4 19.2 21 23 A G H X S- 0 0 33 -4,-2.9 3,-1.8 -5,-0.1 4,-0.5 -0.681 92.6-143.5-128.6 74.1 14.4 33.5 28.3 28 30 A P T 34 S+ 0 0 100 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.047 79.9 10.6 -42.6 127.5 14.3 36.7 26.3 29 31 A G T 34 S+ 0 0 53 -5,-0.1 3,-0.3 1,-0.1 4,-0.2 -0.094 120.4 68.0 92.1 -32.7 17.6 37.7 24.8 30 32 A R T <> + 0 0 95 -3,-1.8 4,-2.5 -7,-0.2 3,-0.3 0.417 62.6 108.8-100.8 3.7 19.4 34.4 25.6 31 33 A G H X S+ 0 0 0 -4,-0.5 4,-2.2 1,-0.2 5,-0.2 0.835 81.0 46.6 -46.7 -45.9 17.4 32.2 23.2 32 34 A R H > S+ 0 0 135 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.900 112.3 50.5 -66.3 -41.3 20.4 31.8 20.8 33 35 A E H > S+ 0 0 93 -3,-0.3 4,-1.8 -4,-0.2 -2,-0.2 0.883 112.2 46.9 -63.9 -42.0 22.8 31.0 23.7 34 36 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.959 112.9 48.1 -64.9 -52.1 20.5 28.4 25.2 35 37 A S H X S+ 0 0 12 -4,-2.2 4,-2.6 -5,-0.2 5,-0.2 0.884 109.4 53.7 -57.0 -43.3 19.8 26.7 21.9 36 38 A A H X S+ 0 0 64 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.946 114.3 39.5 -58.5 -52.3 23.5 26.5 21.0 37 39 A L H X S+ 0 0 40 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.929 113.4 56.1 -64.5 -44.6 24.5 24.8 24.2 38 40 A W H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.930 107.2 48.9 -51.9 -52.0 21.4 22.6 24.2 39 41 A R H X S+ 0 0 44 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.888 113.1 48.2 -56.9 -42.5 22.2 21.2 20.7 40 42 A Q H X S+ 0 0 83 -4,-1.7 4,-2.3 -5,-0.2 -1,-0.2 0.888 113.4 44.3 -68.4 -42.8 25.8 20.5 21.8 41 43 A K H X S+ 0 0 30 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.848 108.8 59.5 -69.8 -35.2 25.0 18.7 25.0 42 44 A Q H X S+ 0 0 0 -4,-2.5 4,-1.3 -5,-0.3 -2,-0.2 0.951 111.4 39.6 -56.6 -52.2 22.3 16.8 23.3 43 45 A L H X S+ 0 0 14 -4,-1.8 4,-2.0 1,-0.2 3,-0.3 0.917 115.4 52.3 -65.3 -45.2 24.8 15.3 20.8 44 46 A E H X S+ 0 0 56 -4,-2.3 4,-3.0 1,-0.2 5,-0.3 0.888 107.2 52.3 -59.5 -41.5 27.5 14.9 23.5 45 47 A Y H X S+ 0 0 52 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.820 108.7 50.1 -66.7 -30.5 25.1 13.0 25.8 46 48 A T H X S+ 0 0 0 -4,-1.3 4,-1.4 -3,-0.3 102,-0.4 0.896 115.2 44.0 -74.3 -37.9 24.2 10.5 23.0 47 49 A W H X S+ 0 0 77 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.951 117.7 42.9 -69.3 -51.7 27.9 9.9 22.2 48 50 A L H X S+ 0 0 89 -4,-3.0 4,-1.4 1,-0.2 -2,-0.2 0.838 113.4 51.6 -64.7 -37.5 29.1 9.6 25.8 49 51 A R H <>S+ 0 0 64 -4,-1.7 5,-2.5 -5,-0.3 4,-0.4 0.867 108.2 51.5 -68.9 -37.5 26.1 7.4 26.9 50 52 A S H <5S+ 0 0 24 -4,-1.4 3,-0.5 1,-0.2 -2,-0.2 0.889 110.4 50.0 -65.4 -37.6 26.6 5.0 24.0 51 53 A L H <5S+ 0 0 146 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.785 114.0 43.6 -70.4 -31.1 30.3 4.7 25.1 52 54 A M T <5S- 0 0 106 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.405 109.9-125.2 -91.6 -3.9 29.4 4.0 28.7 53 55 A N T 5S+ 0 0 119 -3,-0.5 2,-0.5 -4,-0.4 -3,-0.2 0.821 71.5 129.4 62.0 34.6 26.7 1.7 27.6 54 56 A R < - 0 0 161 -5,-2.5 2,-0.2 -6,-0.2 -1,-0.2 -0.705 40.3-173.5-119.5 76.2 24.1 3.7 29.6 55 57 A Y + 0 0 40 -2,-0.5 2,-0.3 91,-0.2 92,-0.1 -0.446 18.7 164.9 -80.6 142.8 21.4 4.3 27.1 56 58 A V - 0 0 36 -2,-0.2 5,-0.1 -10,-0.0 -7,-0.1 -0.939 45.2 -93.8-145.5 145.9 18.2 6.5 27.5 57 59 A N >> - 0 0 49 -2,-0.3 4,-2.4 1,-0.1 3,-0.7 -0.131 38.6 -98.3 -64.4 166.4 16.1 7.6 24.5 58 60 A F H 3> S+ 0 0 4 59,-0.5 4,-2.7 1,-0.3 5,-0.2 0.811 122.5 56.4 -52.8 -38.1 16.6 10.9 22.6 59 61 A Q H 3> S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.904 110.2 45.3 -64.6 -37.6 13.7 12.5 24.5 60 62 A Q H <> S+ 0 0 70 -3,-0.7 4,-2.8 2,-0.2 -2,-0.2 0.914 112.7 50.2 -70.8 -43.1 15.5 11.8 27.8 61 63 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.893 111.4 50.3 -61.3 -39.7 18.8 12.9 26.4 62 64 A T H X S+ 0 0 7 -4,-2.7 4,-1.8 -5,-0.2 -2,-0.2 0.887 111.3 46.9 -66.0 -41.6 17.1 16.2 25.3 63 65 A E H X S+ 0 0 59 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.945 114.0 48.3 -66.1 -46.3 15.5 16.8 28.7 64 66 A D H X S+ 0 0 22 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.874 110.4 51.7 -60.4 -41.1 18.9 16.1 30.4 65 67 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.859 110.2 48.2 -65.9 -37.1 20.7 18.4 28.1 66 68 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.918 109.1 53.6 -69.5 -41.9 18.3 21.3 28.7 67 69 A R H X S+ 0 0 85 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.846 112.1 45.2 -60.0 -37.2 18.5 20.8 32.4 68 70 A F H X S+ 0 0 62 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.912 111.4 52.7 -72.2 -45.0 22.3 21.1 32.2 69 71 A T H X S+ 0 0 0 -4,-2.2 4,-1.3 2,-0.2 6,-0.2 0.952 112.6 42.8 -55.9 -53.6 22.2 24.1 29.9 70 72 A C H >X>S+ 0 0 1 -4,-2.7 5,-1.8 1,-0.2 4,-1.0 0.928 115.0 49.4 -61.2 -45.7 19.9 26.2 32.1 71 73 A R H 3<5S+ 0 0 194 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.810 112.1 51.0 -62.4 -30.3 21.8 25.2 35.3 72 74 A H H 3<5S+ 0 0 119 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.682 112.7 43.7 -79.0 -24.8 25.0 26.1 33.4 73 75 A L H <<5S- 0 0 23 -4,-1.3 -2,-0.2 -3,-0.7 -1,-0.2 0.458 114.0-113.5 -97.2 -5.7 23.7 29.6 32.4 74 76 A G T <5 + 0 0 60 -4,-1.0 2,-0.2 1,-0.3 -3,-0.2 0.517 67.7 147.2 85.1 6.5 22.2 30.3 35.8 75 77 A L < - 0 0 22 -5,-1.8 2,-1.0 -6,-0.2 -1,-0.3 -0.529 51.4-128.8 -79.6 138.9 18.7 30.2 34.4 76 78 A D - 0 0 150 -2,-0.2 2,-0.9 -3,-0.1 -1,-0.1 -0.773 25.9-168.6 -89.1 99.3 15.8 28.9 36.5 77 79 A L - 0 0 34 -2,-1.0 2,-0.1 -10,-0.1 -6,-0.0 -0.810 8.3-158.8 -92.3 104.6 14.2 26.3 34.3 78 80 A D > - 0 0 89 -2,-0.9 4,-2.5 1,-0.1 3,-0.4 -0.415 31.6 -98.9 -80.3 163.9 10.9 25.4 36.0 79 81 A A H > S+ 0 0 60 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.851 121.1 45.5 -46.4 -51.2 9.0 22.1 35.2 80 82 A R H > S+ 0 0 203 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.849 112.0 50.6 -66.5 -36.5 6.5 23.7 32.7 81 83 A T H > S+ 0 0 28 -3,-0.4 4,-2.9 2,-0.2 5,-0.3 0.892 108.9 54.1 -67.8 -38.0 9.2 25.6 30.8 82 84 A R H X S+ 0 0 72 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.970 111.3 43.1 -58.8 -55.8 11.2 22.4 30.6 83 85 A S H X S+ 0 0 62 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.909 114.8 52.7 -56.8 -43.4 8.3 20.5 29.1 84 86 A T H X S+ 0 0 58 -4,-2.4 4,-0.6 2,-0.2 -2,-0.2 0.919 110.8 43.4 -59.9 -51.5 7.5 23.5 26.8 85 87 A L H >< S+ 0 0 1 -4,-2.9 3,-1.1 1,-0.2 4,-0.4 0.907 113.7 52.3 -63.8 -40.3 11.0 23.9 25.3 86 88 A C H >< S+ 0 0 25 -4,-2.4 3,-1.1 -5,-0.3 -1,-0.2 0.855 102.2 59.4 -65.7 -32.4 11.4 20.1 24.9 87 89 A D H >< S+ 0 0 78 -4,-2.0 3,-1.4 1,-0.2 -1,-0.3 0.681 87.7 77.7 -69.5 -15.1 8.0 20.0 23.0 88 90 A A G X< S+ 0 0 12 -3,-1.1 3,-1.8 -4,-0.6 -1,-0.2 0.848 83.6 62.9 -62.6 -33.6 9.5 22.4 20.5 89 91 A Y G X S+ 0 0 8 -3,-1.1 3,-0.6 -4,-0.4 -1,-0.3 0.652 94.2 62.0 -67.2 -13.7 11.5 19.5 18.9 90 92 A L G < S+ 0 0 49 -3,-1.4 -1,-0.3 -4,-0.2 39,-0.2 0.451 107.1 45.2 -90.5 -0.1 8.2 17.9 17.9 91 93 A R G < S+ 0 0 141 -3,-1.8 -1,-0.2 -4,-0.1 -2,-0.2 0.019 75.8 151.7-131.1 28.0 7.3 20.9 15.7 92 94 A L < - 0 0 2 -3,-0.6 -76,-0.1 1,-0.1 -3,-0.0 -0.131 43.8-120.6 -57.4 159.9 10.5 21.6 13.8 93 95 A A E -G 15 0B 50 -78,-0.9 -78,-3.2 36,-0.0 -75,-0.1 -0.901 21.9-121.6-109.1 130.8 10.1 23.2 10.3 94 96 A P E -G 14 0B 39 0, 0.0 -80,-0.3 0, 0.0 -81,-0.1 -0.368 37.5 -95.3 -68.2 147.1 11.4 21.5 7.2 95 97 A F > - 0 0 35 -82,-2.2 3,-1.8 1,-0.1 117,-0.0 -0.373 44.2-104.4 -61.3 142.7 13.9 23.4 5.1 96 98 A S T 3 S+ 0 0 102 1,-0.3 4,-0.4 2,-0.2 -1,-0.1 0.791 118.1 40.7 -34.7 -54.7 12.2 25.2 2.2 97 99 A E T 3> S+ 0 0 11 1,-0.2 4,-2.1 2,-0.1 -1,-0.3 0.674 94.0 88.2 -76.4 -16.2 13.2 22.8 -0.6 98 100 A V H <> S+ 0 0 0 -3,-1.8 4,-2.4 1,-0.2 5,-0.2 0.905 84.9 48.8 -50.3 -55.1 12.6 19.7 1.5 99 101 A P H > S+ 0 0 30 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.932 115.3 41.4 -54.7 -52.8 8.9 19.1 0.8 100 102 A D H > S+ 0 0 106 -4,-0.4 4,-1.7 1,-0.2 -2,-0.2 0.835 114.3 53.1 -65.6 -34.5 9.1 19.5 -3.1 101 103 A S H X S+ 0 0 9 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.905 104.6 54.7 -67.7 -41.2 12.3 17.5 -3.3 102 104 A L H X S+ 0 0 6 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.893 108.1 50.7 -59.4 -39.9 10.9 14.5 -1.3 103 105 A R H X S+ 0 0 170 -4,-1.5 4,-2.7 -5,-0.2 -1,-0.2 0.909 111.2 47.1 -64.8 -44.2 8.0 14.3 -3.8 104 106 A E H X S+ 0 0 95 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.883 112.5 48.5 -67.0 -39.1 10.3 14.3 -6.8 105 107 A L H <>S+ 0 0 0 -4,-2.5 5,-1.0 2,-0.2 3,-0.3 0.928 114.4 46.3 -65.0 -44.7 12.6 11.7 -5.4 106 108 A K H ><5S+ 0 0 73 -4,-2.3 3,-2.3 1,-0.2 4,-0.3 0.920 108.5 55.8 -62.2 -45.3 9.6 9.5 -4.5 107 109 A R H 3<5S+ 0 0 76 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.788 98.1 63.0 -58.7 -29.7 8.1 10.1 -7.9 108 110 A R T 3<5S- 0 0 109 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.348 124.5-106.3 -76.7 6.3 11.3 8.8 -9.4 109 111 A G T < 5 + 0 0 60 -3,-2.3 2,-0.4 1,-0.2 -3,-0.2 0.890 68.1 152.7 71.1 41.1 10.5 5.5 -7.7 110 112 A L < - 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