==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-OCT-12 2YMQ . COMPND 2 MOLECULE: L-HALOACID DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTERACEAE; . AUTHOR H.R.NOVAK,C.SAYER,M.N.ISUPOV,K.PASZKIEWICZ,D.GOTZ,A.M.SPRAGG . 450 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17568.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.8 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 . 4 0.9 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 . 16 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 35.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.1 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 1 0 0 4 0 4 4 0 0 0 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 8 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 . 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 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 12 A S 0 0 85 0, 0.0 2,-0.2 0, 0.0 106,-0.2 0.000 360.0 360.0 360.0 -17.8 -7.3 -36.2 -6.4 2 13 A G - 0 0 25 104,-0.4 106,-2.3 2,-0.0 2,-0.5 -0.781 360.0 -77.7 132.5 177.3 -4.8 -35.8 -9.3 3 14 A I E -ab 108 166A 2 162,-2.7 164,-2.1 -2,-0.2 2,-0.6 -0.974 33.8-155.7-121.5 124.5 -1.3 -34.5 -9.8 4 15 A L E -ab 109 167A 4 104,-3.0 106,-2.6 -2,-0.5 2,-0.6 -0.891 7.3-162.3-106.0 121.3 -0.7 -30.8 -10.0 5 16 A V E -ab 110 168A 0 162,-3.1 164,-3.3 -2,-0.6 2,-0.5 -0.947 11.7-153.8-110.2 116.6 2.5 -29.9 -11.9 6 17 A F E -ab 111 169A 0 104,-3.1 106,-2.2 -2,-0.6 164,-0.2 -0.859 14.9-135.6-103.1 133.5 3.7 -26.3 -11.2 7 18 A X - 0 0 0 162,-2.8 106,-0.2 -2,-0.5 5,-0.1 -0.233 24.1-159.0 -63.4 141.0 5.8 -23.9 -13.4 8 19 A V >> + 0 0 6 104,-0.3 5,-2.2 3,-0.2 4,-2.2 0.827 63.0 73.9-101.4 -61.3 8.4 -22.4 -10.9 9 20 A N B 45S-f 13 0B 4 1,-0.2 2,-1.2 2,-0.2 5,-0.1 -0.353 122.5 -12.8 -63.4 126.3 9.7 -19.1 -12.4 10 21 A E T 45S+ 0 0 1 3,-1.6 -1,-0.2 1,-0.2 5,-0.1 -0.120 131.6 69.5 71.7 -35.4 7.1 -16.3 -12.1 11 22 A T T 45S+ 0 0 0 -2,-1.2 -2,-0.2 158,-0.1 -1,-0.2 0.966 123.9 4.6 -73.4 -51.3 4.3 -18.8 -11.3 12 23 A L T <5S+ 0 0 0 -4,-2.2 80,-1.9 1,-0.2 2,-0.4 0.765 132.0 53.7-100.2 -36.4 5.6 -19.7 -7.8 13 24 A L B - 0 0 37 76,-3.1 3,-1.5 -2,-0.4 4,-0.1 -0.496 25.8-174.0 -80.7 105.6 8.3 -13.6 -7.9 15 26 A L G > S+ 0 0 0 -2,-0.7 3,-2.3 1,-0.3 4,-0.2 0.767 80.6 72.4 -65.3 -29.0 10.0 -12.4 -11.2 16 27 A T G > S+ 0 0 51 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.679 76.3 81.8 -65.5 -10.9 9.5 -8.8 -10.2 17 28 A S G < S+ 0 0 31 -3,-1.5 -1,-0.3 1,-0.3 4,-0.2 0.694 86.0 59.2 -63.0 -17.2 12.2 -9.3 -7.7 18 29 A L G X> S+ 0 0 0 -3,-2.3 3,-1.5 1,-0.2 4,-1.3 0.610 76.7 96.6 -82.9 -14.3 14.6 -8.8 -10.6 19 30 A S H <> S+ 0 0 30 -3,-1.7 4,-3.0 1,-0.3 5,-0.2 0.838 75.9 58.8 -49.0 -42.8 13.2 -5.2 -11.3 20 31 A P H 3> S+ 0 0 68 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.849 102.4 53.5 -60.2 -32.4 16.0 -3.5 -9.4 21 32 A L H <> S+ 0 0 0 -3,-1.5 4,-2.6 2,-0.2 5,-0.3 0.912 112.5 44.7 -61.3 -43.7 18.7 -5.0 -11.6 22 33 A F H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 6,-1.2 0.889 111.1 53.5 -67.8 -40.1 16.8 -3.7 -14.7 23 34 A E H X S+ 0 0 108 -4,-3.0 4,-1.4 4,-0.2 -2,-0.2 0.925 115.0 41.1 -56.3 -47.4 16.3 -0.3 -13.1 24 35 A R H < S+ 0 0 127 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.931 121.6 37.8 -71.6 -47.1 20.0 0.0 -12.3 25 36 A V H < S+ 0 0 19 -4,-2.6 48,-0.2 -5,-0.2 -3,-0.2 0.904 134.1 21.9 -73.3 -39.6 21.5 -1.3 -15.6 26 37 A F H < S- 0 0 30 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.536 95.4-122.0-106.9 -11.0 18.9 0.2 -18.0 27 38 A G S < S+ 0 0 58 -4,-1.4 2,-0.3 -5,-0.5 -4,-0.2 0.704 92.4 78.6 69.0 20.9 17.4 3.1 -16.0 28 39 A D > - 0 0 28 -6,-1.2 3,-1.5 -9,-0.1 4,-0.2 -0.784 62.8-159.5-164.9 109.4 14.1 1.4 -16.5 29 40 A A G > S+ 0 0 32 -2,-0.3 3,-1.7 1,-0.3 4,-0.2 0.717 89.3 76.3 -62.0 -22.3 12.6 -1.6 -14.6 30 41 A K G > S+ 0 0 100 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.664 71.5 81.0 -66.7 -18.0 10.2 -2.1 -17.5 31 42 A V G X> S+ 0 0 4 -3,-1.5 4,-2.8 1,-0.3 3,-1.6 0.735 75.3 76.7 -61.6 -21.0 13.0 -3.7 -19.5 32 43 A L H <> S+ 0 0 3 -3,-1.7 4,-2.4 1,-0.3 -1,-0.3 0.873 90.5 55.2 -48.6 -38.6 12.2 -6.9 -17.5 33 44 A R H <4 S+ 0 0 30 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.498 110.5 43.7 -83.8 -5.0 9.2 -7.2 -19.8 34 45 A E H <> S+ 0 0 12 -3,-1.6 4,-1.7 -4,-0.2 -2,-0.2 0.780 115.2 46.8 -93.6 -49.9 11.5 -7.2 -22.9 35 46 A W H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.897 107.1 56.4 -62.3 -43.6 14.2 -9.5 -21.6 36 47 A F H X S+ 0 0 12 -4,-2.4 4,-2.4 -5,-0.2 5,-0.2 0.953 109.6 42.6 -63.9 -51.0 11.9 -12.2 -20.2 37 48 A P H > S+ 0 0 2 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.869 113.1 54.7 -65.3 -29.5 10.0 -12.9 -23.4 38 49 A E H X S+ 0 0 26 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.890 107.5 50.3 -65.4 -36.5 13.3 -12.8 -25.4 39 50 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.934 113.9 44.0 -61.8 -48.9 14.7 -15.4 -23.0 40 51 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.943 111.9 54.7 -63.6 -46.1 11.7 -17.6 -23.5 41 52 A L H X S+ 0 0 2 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.925 110.3 45.2 -45.4 -55.8 11.8 -17.0 -27.3 42 53 A Y H X S+ 0 0 6 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.881 107.9 56.5 -69.5 -31.3 15.4 -18.1 -27.6 43 54 A S H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 102,-0.4 0.929 111.7 44.8 -60.9 -41.0 14.8 -21.2 -25.4 44 55 A Q H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.856 110.6 54.2 -70.9 -34.4 12.1 -22.2 -27.9 45 56 A T H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 6,-0.2 0.917 108.3 48.1 -65.4 -44.4 14.4 -21.3 -30.9 46 57 A L H X>S+ 0 0 0 -4,-2.6 5,-2.7 1,-0.2 4,-0.7 0.937 112.8 50.4 -61.9 -42.5 17.2 -23.6 -29.6 47 58 A T H ><5S+ 0 0 12 -4,-1.9 3,-0.9 -5,-0.2 -2,-0.2 0.924 110.9 47.6 -61.1 -46.0 14.6 -26.3 -29.1 48 59 A L H 3<5S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.785 114.3 47.6 -63.3 -28.4 13.2 -25.9 -32.6 49 60 A T H 3<5S- 0 0 20 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.462 117.7-106.0 -97.1 -0.9 16.6 -26.0 -34.1 50 61 A G T <<5S+ 0 0 71 -3,-0.9 2,-0.3 -4,-0.7 -3,-0.2 0.674 78.1 124.7 87.4 19.3 18.0 -29.1 -32.2 51 62 A L < - 0 0 33 -5,-2.7 2,-0.4 -6,-0.2 -1,-0.3 -0.798 38.1-167.6-111.8 150.5 20.2 -27.2 -29.8 52 63 A Y + 0 0 29 -2,-0.3 92,-0.1 375,-0.1 -9,-0.0 -0.965 15.1 158.4-142.1 126.4 20.4 -27.2 -26.0 53 64 A R - 0 0 57 -2,-0.4 5,-0.1 -10,-0.1 -7,-0.0 -0.967 53.6 -84.6-131.4 152.1 22.1 -25.0 -23.5 54 65 A P >> - 0 0 39 0, 0.0 4,-1.7 0, 0.0 3,-0.9 -0.215 38.6-118.8 -54.8 141.4 21.1 -24.6 -19.8 55 66 A F H 3> S+ 0 0 2 59,-0.5 4,-2.6 1,-0.3 5,-0.1 0.865 112.7 56.2 -51.6 -40.6 18.4 -22.0 -19.3 56 67 A G H 3> S+ 0 0 44 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.832 104.3 53.0 -62.8 -36.1 20.7 -19.9 -17.1 57 68 A E H <> S+ 0 0 72 -3,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.905 110.7 47.1 -63.5 -42.1 23.2 -19.6 -19.9 58 69 A I H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.3 0.918 108.9 55.8 -63.9 -41.1 20.5 -18.4 -22.2 59 70 A A H X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.920 110.7 44.1 -57.5 -45.9 19.3 -15.9 -19.5 60 71 A A H X S+ 0 0 20 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.928 114.1 49.4 -66.9 -44.7 22.8 -14.4 -19.3 61 72 A A H X S+ 0 0 6 -4,-2.3 4,-2.2 1,-0.2 363,-0.3 0.909 112.6 47.0 -61.0 -43.5 23.3 -14.3 -23.1 62 73 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.3 0.886 109.9 54.4 -67.4 -36.7 19.8 -12.6 -23.6 63 74 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.946 110.1 46.6 -60.3 -45.7 20.6 -10.1 -20.8 64 75 A E H X S+ 0 0 81 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.884 113.6 49.2 -64.0 -38.1 23.9 -9.2 -22.6 65 76 A M H X S+ 0 0 8 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.930 111.1 47.1 -67.6 -45.6 22.0 -8.9 -25.9 66 77 A V H X S+ 0 0 0 -4,-2.9 4,-1.3 2,-0.2 -2,-0.2 0.909 111.9 52.8 -63.4 -38.9 19.2 -6.7 -24.5 67 78 A A H >X>S+ 0 0 3 -4,-2.5 5,-2.8 -5,-0.3 3,-0.7 0.946 109.7 47.9 -57.6 -49.8 21.9 -4.6 -22.9 68 79 A A H ><5S+ 0 0 50 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.899 109.1 54.8 -58.0 -41.9 23.6 -4.2 -26.3 69 80 A N H 3<5S+ 0 0 15 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.736 114.6 38.8 -62.5 -27.7 20.2 -3.3 -27.8 70 81 A H H <<5S- 0 0 61 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.341 110.9-121.5 -99.6 0.6 19.8 -0.5 -25.3 71 82 A Q T <<5 + 0 0 188 -3,-1.0 2,-0.4 -4,-0.5 -3,-0.2 0.789 60.7 155.0 56.0 37.1 23.5 0.5 -25.5 72 83 A A < - 0 0 20 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.2 -0.764 47.2-114.0 -98.7 134.5 23.7 -0.2 -21.7 73 84 A K - 0 0 173 -2,-0.4 2,-0.4 -48,-0.2 -1,-0.0 -0.451 33.0-171.5 -67.1 133.2 26.9 -1.1 -20.0 74 85 A V - 0 0 43 -2,-0.2 -10,-0.0 -10,-0.0 -1,-0.0 -0.998 1.0-169.4-130.3 134.1 27.1 -4.6 -18.5 75 86 A T >> - 0 0 38 -2,-0.4 4,-1.8 1,-0.1 3,-0.6 -0.717 40.1-107.2-116.3 162.9 29.8 -6.0 -16.3 76 87 A P H 3> S+ 0 0 116 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.840 123.3 59.0 -57.9 -30.0 30.6 -9.6 -15.1 77 88 A D H 3> S+ 0 0 116 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.856 103.4 50.9 -60.9 -40.3 29.4 -8.3 -11.7 78 89 A D H <> S+ 0 0 7 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.896 110.0 48.6 -66.2 -42.1 26.0 -7.5 -13.3 79 90 A I H X S+ 0 0 37 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.898 110.8 51.2 -66.3 -41.7 25.9 -11.0 -14.8 80 91 A A H X S+ 0 0 51 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.907 110.0 50.1 -54.8 -44.7 26.7 -12.4 -11.3 81 92 A E H X S+ 0 0 43 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.905 107.2 54.1 -64.8 -42.2 23.9 -10.3 -9.8 82 93 A L H X S+ 0 0 4 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.936 109.8 47.7 -56.1 -46.6 21.5 -11.7 -12.5 83 94 A K H X S+ 0 0 153 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.938 111.7 50.4 -60.2 -48.1 22.4 -15.2 -11.4 84 95 A T H < S+ 0 0 90 -4,-2.6 4,-0.3 1,-0.2 -2,-0.2 0.938 116.7 39.7 -53.9 -50.0 21.9 -14.3 -7.7 85 96 A R H >< S+ 0 0 74 -4,-2.9 3,-1.2 1,-0.2 -2,-0.2 0.920 114.7 51.4 -69.9 -43.3 18.5 -12.8 -8.3 86 97 A L H >< S+ 0 0 19 -4,-3.1 3,-0.5 1,-0.3 -1,-0.2 0.850 113.6 44.4 -64.4 -35.3 17.3 -15.4 -10.8 87 98 A T T 3< S+ 0 0 45 -4,-2.2 -1,-0.3 -5,-0.2 39,-0.2 0.370 118.0 44.5 -90.4 5.3 18.2 -18.3 -8.6 88 99 A S T < + 0 0 46 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.039 68.3 150.6-139.3 28.8 16.7 -16.7 -5.4 89 100 A M < - 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0 0 17 -5,-2.1 2,-0.3 -106,-0.2 -1,-0.3 -0.554 46.7-130.4 -75.3 143.2 -3.6 -33.5 -4.6 108 119 A R E -a 3 0A 97 -106,-2.3 -104,-3.0 -2,-0.2 2,-0.5 -0.751 25.2-146.4 -87.8 139.5 -0.0 -34.7 -5.3 109 120 A L E +a 4 0A 5 -2,-0.3 25,-2.6 23,-0.2 26,-0.6 -0.959 24.1 164.9-119.9 131.5 2.2 -31.7 -6.0 110 121 A V E -ac 5 135A 0 -106,-2.6 -104,-3.1 -2,-0.5 2,-0.3 -0.948 25.0-136.7-137.0 151.3 5.2 -31.6 -8.4 111 122 A T E -ac 6 136A 2 24,-2.0 26,-2.8 -2,-0.3 2,-0.3 -0.881 13.9-172.9-108.2 149.4 7.3 -28.8 -10.0 112 123 A L E + c 0 137A 0 -106,-2.2 -104,-0.3 -2,-0.3 2,-0.3 -0.943 15.8 171.7-140.4 119.0 8.4 -28.7 -13.6 113 124 A T E - c 0 138A 14 24,-1.7 26,-1.4 -2,-0.3 -106,-0.1 -0.908 44.1-136.3-133.5 151.6 10.8 -26.0 -14.7 114 125 A N S S+ 0 0 0 -2,-0.3 -59,-0.5 24,-0.2 -1,-0.1 0.682 81.2 103.5 -71.1 -24.9 13.0 -24.9 -17.7 115 126 A S S S- 0 0 29 -60,-0.1 24,-0.4 -61,-0.1 25,-0.3 -0.324 81.3-110.5 -61.5 141.9 15.8 -24.2 -15.2 116 127 A A - 0 0 38 1,-0.1 -1,-0.1 22,-0.1 -2,-0.1 -0.274 48.1 -76.1 -67.9 156.2 18.5 -26.8 -15.0 117 128 A P - 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