==== 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 1ZRN . 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) . 10644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 77.3 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 . 13 5.9 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 . 87 39.5 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 0 1 0 0 0 1 4 1 0 0 0 0 1 0 0 0 0 0 1 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 0 103 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -54.6 22.7 1.6 -8.6 2 4 A I + 0 0 34 1,-0.2 167,-0.2 167,-0.1 166,-0.1 -0.617 360.0 166.9 -78.7 129.6 21.1 3.4 -5.7 3 5 A K + 0 0 117 165,-2.8 108,-2.3 -2,-0.3 2,-0.3 0.433 64.3 32.4-117.6 -10.4 17.7 2.1 -4.9 4 6 A G E -ab 111 169A 0 164,-1.7 166,-2.8 106,-0.2 2,-0.4 -0.957 60.6-149.6-146.7 161.7 17.3 3.7 -1.5 5 7 A I E -ab 112 170A 0 106,-2.2 108,-2.7 -2,-0.3 2,-0.5 -1.000 5.2-157.1-136.6 131.5 18.2 6.8 0.5 6 8 A A E -ab 113 171A 1 164,-3.0 166,-2.9 -2,-0.4 2,-0.3 -0.958 18.0-164.6-108.9 124.1 18.8 7.1 4.2 7 9 A F E -ab 114 172A 1 106,-2.9 108,-2.9 -2,-0.5 2,-0.2 -0.873 17.7-133.5-111.1 146.3 18.4 10.7 5.6 8 10 A D - 0 0 15 164,-1.4 5,-0.3 -2,-0.3 108,-0.2 -0.618 21.8-147.7 -86.3 154.5 19.4 12.2 8.9 9 11 A L S >>>S+ 0 0 0 106,-0.3 5,-2.0 -2,-0.2 4,-2.0 0.943 70.2 57.7 -89.2 -74.3 16.6 14.2 10.5 10 12 A Y B 345S+f 14 0B 26 1,-0.2 -1,-0.2 2,-0.2 5,-0.2 -0.477 123.3 3.0 -67.6 114.0 17.8 17.3 12.5 11 13 A G T 345S+ 0 0 13 3,-3.0 -1,-0.2 -2,-0.5 4,-0.1 0.177 126.9 63.3 97.4 -15.7 19.9 19.6 10.5 12 14 A T T <45S+ 0 0 0 -3,-1.1 -2,-0.2 2,-0.1 -3,-0.2 0.828 125.5 1.5-104.5 -52.2 19.6 17.7 7.2 13 15 A L T <5S+ 0 0 0 -4,-2.0 82,-2.0 -5,-0.3 2,-0.4 0.730 131.3 52.2-105.5 -35.6 15.9 17.8 6.3 14 16 A F E - G 0 93B 63 78,-2.5 78,-0.7 -2,-0.4 3,-0.6 -0.634 15.4-170.7 -79.3 120.9 16.0 23.3 10.4 16 18 A V T >> + 0 0 21 -2,-0.5 3,-2.2 1,-0.2 4,-0.5 0.503 64.5 98.9 -89.1 -4.0 16.9 23.4 14.1 17 19 A H H >> + 0 0 126 1,-0.3 4,-0.9 2,-0.2 3,-0.8 0.752 69.1 72.0 -54.8 -25.3 17.5 27.2 14.1 18 20 A S H <> S+ 0 0 59 -3,-0.6 4,-1.6 1,-0.2 -1,-0.3 0.774 85.9 64.7 -63.6 -24.8 13.9 27.6 15.5 19 21 A V H <> S+ 0 0 4 -3,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.868 92.0 63.4 -67.3 -33.4 15.1 26.3 18.9 20 22 A V H X S- 0 0 30 -4,-2.4 3,-2.3 -5,-0.1 4,-0.9 -0.787 92.0-138.4-133.3 84.9 16.1 33.4 28.6 28 30 A P T 34 S+ 0 0 102 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.185 86.3 7.7 -48.9 124.3 16.0 36.8 26.7 29 31 A G T 34 S+ 0 0 68 -5,-0.2 4,-0.2 1,-0.0 3,-0.1 0.134 116.6 79.3 88.5 -17.8 19.4 37.6 25.1 30 32 A R T X> + 0 0 82 -3,-2.3 4,-2.5 -6,-0.2 3,-0.6 0.644 59.8 103.4 -94.9 -18.0 20.8 34.1 26.0 31 33 A G H 3X S+ 0 0 0 -4,-0.9 4,-2.7 1,-0.2 5,-0.2 0.778 81.8 41.5 -29.2 -68.9 19.2 32.1 23.2 32 34 A R H 3> S+ 0 0 210 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.890 117.0 50.5 -54.5 -42.9 22.1 31.6 20.8 33 35 A E H <> S+ 0 0 99 -3,-0.6 4,-1.7 -4,-0.2 -1,-0.2 0.923 112.3 45.6 -61.4 -48.2 24.5 30.9 23.7 34 36 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.910 114.0 48.5 -63.7 -44.4 22.2 28.3 25.3 35 37 A S H X S+ 0 0 16 -4,-2.7 4,-2.6 -5,-0.3 5,-0.2 0.883 107.6 54.0 -66.2 -40.6 21.5 26.6 22.0 36 38 A A H X S+ 0 0 68 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.919 115.8 39.0 -60.4 -45.6 25.1 26.3 20.9 37 39 A L H X S+ 0 0 39 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.901 114.0 54.3 -71.8 -42.1 26.1 24.6 24.2 38 40 A W H X S+ 0 0 1 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.916 109.9 47.4 -57.6 -47.0 23.0 22.5 24.4 39 41 A R H X S+ 0 0 80 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.893 112.7 49.6 -62.1 -43.7 23.5 21.1 20.9 40 42 A Q H X S+ 0 0 82 -4,-1.6 4,-2.6 -5,-0.2 -2,-0.2 0.920 110.6 48.4 -64.5 -45.4 27.2 20.4 21.7 41 43 A K H X S+ 0 0 29 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.819 106.9 56.7 -66.1 -32.6 26.4 18.5 25.0 42 44 A Q H X S+ 0 0 8 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.943 111.1 45.1 -60.3 -48.7 23.7 16.4 23.3 43 45 A L H >X S+ 0 0 35 -4,-1.7 4,-2.1 2,-0.2 3,-0.6 0.969 113.9 46.7 -57.8 -59.6 26.4 15.3 20.8 44 46 A E H 3X S+ 0 0 56 -4,-2.6 4,-3.2 1,-0.2 5,-0.3 0.884 110.6 53.4 -52.8 -44.2 29.1 14.6 23.4 45 47 A Y H 3X S+ 0 0 50 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.832 107.8 50.3 -64.0 -32.1 26.7 12.7 25.7 46 48 A T H S+ 0 0 65 -4,-2.1 5,-3.1 -5,-0.3 4,-0.6 0.838 110.5 52.3 -65.3 -29.8 27.6 7.2 26.8 50 52 A S H ><5S+ 0 0 23 -4,-1.3 3,-0.6 3,-0.2 -2,-0.2 0.934 109.3 48.2 -69.7 -45.9 28.2 4.8 23.8 51 53 A L H 3<5S+ 0 0 147 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.802 116.4 43.4 -64.0 -31.7 31.9 4.5 24.6 52 54 A M H 3<5S- 0 0 114 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.541 109.2-125.0 -88.6 -11.7 31.1 3.8 28.3 53 55 A N T <<5S+ 0 0 119 -4,-0.6 2,-0.2 -3,-0.6 -3,-0.2 0.894 70.2 131.7 64.8 43.4 28.2 1.4 27.3 54 56 A R < - 0 0 169 -5,-3.1 -1,-0.1 -6,-0.1 -4,-0.1 -0.590 38.2-174.5-123.5 64.6 25.8 3.5 29.4 55 57 A Y + 0 0 40 -2,-0.2 2,-0.3 91,-0.2 92,-0.1 -0.335 15.2 165.1 -69.5 141.4 22.9 4.0 27.0 56 58 A V - 0 0 32 -2,-0.1 -2,-0.1 -10,-0.0 -7,-0.0 -0.929 44.2 -92.5-144.5 152.5 19.9 6.2 27.7 57 59 A N > - 0 0 77 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.194 36.9-103.8 -69.4 166.6 17.4 7.4 25.1 58 60 A F H > S+ 0 0 21 59,-0.5 4,-2.4 2,-0.2 5,-0.2 0.789 119.2 58.0 -60.6 -32.8 17.8 10.7 23.2 59 61 A Q H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.956 111.0 44.8 -63.3 -43.3 15.0 12.4 25.2 60 62 A Q H > S+ 0 0 68 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.946 112.8 49.4 -62.1 -51.8 17.0 11.6 28.3 61 63 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.850 110.2 53.1 -57.8 -34.7 20.3 12.7 26.8 62 64 A T H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.910 110.7 45.1 -68.5 -43.4 18.6 15.9 25.6 63 65 A E H X S+ 0 0 50 -4,-2.1 4,-3.0 2,-0.2 3,-0.3 0.936 113.3 50.2 -65.7 -47.0 17.3 16.8 29.1 64 66 A D H X S+ 0 0 15 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.898 110.8 50.4 -56.6 -43.8 20.7 16.0 30.7 65 67 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.788 112.9 45.4 -66.5 -31.0 22.4 18.2 28.1 66 68 A L H X S+ 0 0 0 -4,-1.5 4,-2.8 -3,-0.3 -2,-0.2 0.895 110.3 53.9 -78.1 -41.5 20.0 21.1 28.8 67 69 A R H X S+ 0 0 112 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.894 111.7 46.4 -56.6 -42.5 20.3 20.6 32.6 68 70 A F H X S+ 0 0 71 -4,-2.1 4,-3.2 -5,-0.2 -1,-0.2 0.938 110.0 52.4 -65.8 -50.9 24.1 20.9 32.2 69 71 A T H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 6,-0.3 0.923 111.6 47.5 -52.1 -46.9 23.9 23.9 29.9 70 72 A C H X>S+ 0 0 3 -4,-2.8 4,-1.6 2,-0.2 5,-1.2 0.921 113.0 46.5 -64.5 -44.7 21.8 25.7 32.4 71 73 A R H <5S+ 0 0 216 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.923 113.3 51.9 -62.6 -41.7 24.0 24.9 35.4 72 74 A H H <5S+ 0 0 119 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.765 114.8 40.2 -64.0 -33.4 27.0 25.9 33.4 73 75 A L H <5S- 0 0 28 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.603 110.6-116.4 -92.3 -15.2 25.5 29.3 32.4 74 76 A G T <5 + 0 0 66 -4,-1.6 -3,-0.2 1,-0.3 2,-0.2 0.494 63.7 147.5 92.5 5.2 24.0 30.1 35.8 75 77 A L < - 0 0 28 -5,-1.2 2,-0.8 -6,-0.3 -1,-0.3 -0.459 50.5-125.3 -76.0 145.5 20.5 30.1 34.5 76 78 A D - 0 0 147 -2,-0.2 2,-0.7 -5,-0.0 -1,-0.1 -0.818 29.3-170.4 -93.8 111.0 17.6 28.9 36.7 77 79 A L - 0 0 32 -2,-0.8 2,-0.1 -10,-0.1 -6,-0.0 -0.896 0.7-167.2-109.1 108.7 15.7 26.2 34.8 78 80 A D > - 0 0 74 -2,-0.7 4,-1.8 1,-0.1 5,-0.1 -0.425 37.3-102.0 -85.1 167.9 12.4 25.0 36.2 79 81 A A H > S+ 0 0 52 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.895 117.9 55.0 -56.4 -46.4 10.6 21.8 35.0 80 82 A R H > S+ 0 0 183 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.949 110.4 43.4 -53.4 -57.7 8.1 23.7 32.9 81 83 A T H > S+ 0 0 18 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.824 110.9 59.0 -59.2 -32.5 10.7 25.6 30.9 82 84 A R H X S+ 0 0 75 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.966 109.3 41.4 -61.9 -52.4 12.6 22.3 30.6 83 85 A S H X S+ 0 0 61 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.940 113.9 53.3 -60.9 -48.6 9.7 20.5 28.9 84 86 A T H X S+ 0 0 54 -4,-2.6 4,-0.7 1,-0.2 -1,-0.2 0.903 111.8 43.4 -55.2 -47.7 8.8 23.5 26.7 85 87 A L H >< S+ 0 0 1 -4,-2.4 3,-1.0 1,-0.2 4,-0.3 0.913 113.3 52.2 -66.3 -41.6 12.4 23.9 25.3 86 88 A C H >< S+ 0 0 3 -4,-2.3 3,-1.1 -5,-0.3 -2,-0.2 0.858 105.3 56.7 -62.8 -32.4 12.7 20.1 24.9 87 89 A D H >< S+ 0 0 74 -4,-2.4 3,-1.9 1,-0.2 4,-0.4 0.670 83.2 85.0 -73.0 -16.0 9.4 20.1 22.9 88 90 A A G X< S+ 0 0 4 -3,-1.0 3,-0.8 -4,-0.7 -1,-0.2 0.750 80.9 64.4 -57.7 -23.7 10.8 22.6 20.5 89 91 A Y G X S+ 0 0 16 -3,-1.1 3,-0.6 -4,-0.3 -1,-0.3 0.682 93.9 58.5 -74.9 -18.3 12.3 19.7 18.6 90 92 A L G < S+ 0 0 56 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.508 105.3 51.0 -87.6 -6.6 8.8 18.3 17.7 91 93 A R G < S+ 0 0 166 -3,-0.8 -1,-0.2 -4,-0.4 -2,-0.1 0.022 76.5 141.0-120.7 27.4 7.8 21.4 15.9 92 94 A L < - 0 0 4 -3,-0.6 -76,-0.1 1,-0.1 -3,-0.1 -0.261 44.6-131.6 -69.7 157.8 10.7 22.0 13.5 93 95 A A E -G 15 0B 59 -78,-0.7 -78,-2.5 1,-0.0 -75,-0.1 -0.859 21.4-116.9-110.4 142.1 10.2 23.3 10.0 94 96 A P E -G 14 0B 37 0, 0.0 -80,-0.3 0, 0.0 2,-0.2 -0.300 36.7 -93.0 -73.3 162.6 11.9 21.7 6.9 95 97 A F > - 0 0 36 -82,-2.0 3,-1.4 1,-0.1 117,-0.0 -0.538 45.3-105.0 -71.9 147.2 14.3 23.6 4.7 96 98 A S T 3 S+ 0 0 96 1,-0.3 4,-0.5 -2,-0.2 -1,-0.1 0.815 117.9 44.5 -41.0 -51.1 12.6 25.3 1.8 97 99 A E T 3> S+ 0 0 11 1,-0.2 4,-2.5 2,-0.1 -1,-0.3 0.726 93.7 85.6 -70.6 -21.6 13.7 22.8 -0.9 98 100 A V H <> S+ 0 0 0 -3,-1.4 4,-2.7 1,-0.2 5,-0.2 0.899 85.2 47.7 -48.7 -59.5 13.0 19.7 1.2 99 101 A P H > S+ 0 0 27 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.930 118.0 39.7 -50.9 -55.2 9.2 19.1 0.5 100 102 A D H > S+ 0 0 101 -4,-0.5 4,-2.1 1,-0.2 -2,-0.2 0.880 115.2 53.4 -64.0 -39.1 9.5 19.4 -3.3 101 103 A S H X S+ 0 0 9 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.879 108.5 49.3 -64.3 -38.8 12.7 17.5 -3.4 102 104 A L H X S+ 0 0 7 -4,-2.7 4,-2.4 -5,-0.2 5,-0.2 0.922 109.5 52.3 -65.8 -44.1 11.3 14.6 -1.4 103 105 A R H X S+ 0 0 167 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.900 111.1 47.8 -55.1 -48.3 8.2 14.5 -3.8 104 106 A E H X S+ 0 0 81 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.882 110.6 50.3 -63.9 -40.9 10.5 14.3 -6.8 105 107 A L H ><>S+ 0 0 0 -4,-2.0 5,-1.3 1,-0.2 3,-0.6 0.901 111.3 47.9 -66.6 -40.8 12.7 11.6 -5.3 106 108 A K H ><5S+ 0 0 73 -4,-2.4 3,-2.3 1,-0.2 -1,-0.2 0.892 104.6 60.1 -67.7 -36.9 9.8 9.4 -4.4 107 109 A R H 3<5S+ 0 0 83 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.745 98.2 61.4 -62.0 -21.9 8.3 9.9 -7.9 108 110 A R T <<5S- 0 0 105 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.296 120.6-109.4 -88.0 10.0 11.6 8.3 -9.1 109 111 A G T < 5 + 0 0 65 -3,-2.3 2,-0.3 1,-0.2 -3,-0.2 0.737 66.4 150.1 70.8 25.2 10.7 5.1 -7.3 110 112 A L < - 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