==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-OCT-12 2YMM . 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 . 902 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35600.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 641 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.1 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 . 5 0.6 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 . 43 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 310 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 3.2 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 5 0 0 0 8 0 10 7 0 0 0 4 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 16 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 . 5 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 4 0 0 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 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 87 0, 0.0 2,-0.2 0, 0.0 106,-0.2 0.000 360.0 360.0 360.0 -29.3 -27.5 -4.4 -53.6 2 13 A G - 0 0 24 104,-0.4 106,-2.3 2,-0.0 2,-0.5 -0.687 360.0 -74.6 123.3 177.7 -24.8 -6.1 -55.7 3 14 A I E -ab 108 166A 4 162,-3.1 164,-1.9 -2,-0.2 2,-0.5 -0.961 35.2-155.2-117.6 125.9 -21.3 -5.4 -56.9 4 15 A L E -ab 109 167A 3 104,-3.0 106,-2.7 -2,-0.5 2,-0.6 -0.891 6.7-159.4-102.2 129.6 -20.7 -2.9 -59.6 5 16 A V E -ab 110 168A 0 162,-3.3 164,-3.5 -2,-0.5 2,-0.5 -0.932 11.6-155.0-114.7 116.1 -17.4 -3.4 -61.6 6 17 A F E -ab 111 169A 0 104,-3.0 106,-2.4 -2,-0.6 164,-0.2 -0.814 12.9-135.1-103.4 128.6 -16.2 -0.3 -63.4 7 18 A D - 0 0 4 162,-3.0 106,-0.2 -2,-0.5 5,-0.1 -0.428 21.6-157.7 -59.2 149.7 -14.0 -0.0 -66.4 8 19 A V >> + 0 0 7 104,-0.4 5,-2.2 3,-0.2 4,-1.8 0.878 62.2 73.7-105.2 -60.9 -11.3 2.7 -65.8 9 20 A N B 45S-f 13 0B 11 1,-0.2 2,-1.2 2,-0.2 5,-0.1 -0.429 122.2 -11.5 -66.7 128.7 -9.8 4.2 -69.0 10 21 A E T 45S+ 0 0 2 3,-1.4 -1,-0.2 -2,-0.2 6,-0.1 -0.145 131.0 69.7 74.0 -37.3 -12.4 6.5 -70.7 11 22 A T T 45S+ 0 0 0 -2,-1.2 -2,-0.2 1,-0.1 -3,-0.2 0.963 124.2 3.5 -71.8 -55.3 -15.2 5.3 -68.5 12 23 A L T <5S+ 0 0 0 -4,-1.8 80,-1.5 1,-0.1 2,-0.4 0.760 131.7 53.7 -97.0 -37.3 -14.0 6.9 -65.2 13 24 A L B - 0 0 36 76,-3.2 3,-1.7 -2,-0.4 4,-0.1 -0.549 26.6-175.5 -87.1 102.0 -10.9 11.2 -69.3 15 26 A L G > S+ 0 0 0 -2,-0.9 3,-2.1 1,-0.3 -1,-0.2 0.751 78.7 73.5 -61.5 -27.1 -9.2 9.9 -72.4 16 27 A T G > S+ 0 0 58 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.635 75.2 81.7 -68.9 -10.5 -9.6 13.3 -74.2 17 28 A S G < S+ 0 0 30 -3,-1.7 -1,-0.3 1,-0.3 4,-0.2 0.660 83.7 62.3 -64.7 -13.3 -6.9 14.6 -72.0 18 29 A L G X> S+ 0 0 0 -3,-2.1 4,-1.4 1,-0.2 3,-1.2 0.565 75.8 98.1 -82.5 -9.0 -4.5 12.9 -74.5 19 30 A S H <> S+ 0 0 31 -3,-1.8 4,-2.8 1,-0.3 5,-0.2 0.844 74.1 57.5 -51.9 -42.8 -5.8 15.3 -77.3 20 31 A P H 3> S+ 0 0 68 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.851 104.9 52.0 -60.8 -31.6 -2.9 17.8 -77.0 21 32 A L H <> S+ 0 0 0 -3,-1.2 4,-2.7 2,-0.2 5,-0.3 0.911 111.9 45.9 -68.3 -43.4 -0.3 15.1 -77.7 22 33 A F H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 6,-1.0 0.898 111.5 52.7 -64.2 -39.1 -2.2 13.9 -80.8 23 34 A E H X S+ 0 0 101 -4,-2.8 4,-1.7 4,-0.2 -2,-0.2 0.931 114.0 43.2 -62.0 -45.1 -2.6 17.6 -81.9 24 35 A R H < S+ 0 0 136 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.945 121.0 37.0 -66.3 -49.1 1.2 18.1 -81.6 25 36 A V H < S+ 0 0 20 -4,-2.7 48,-0.2 1,-0.2 -2,-0.2 0.889 134.8 21.0 -73.5 -39.6 2.4 14.9 -83.2 26 37 A F H < S- 0 0 33 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.533 94.2-122.3-106.8 -12.5 -0.2 14.6 -85.9 27 38 A G S < S+ 0 0 53 -4,-1.7 2,-0.2 -5,-0.4 -4,-0.2 0.642 92.4 76.3 72.0 16.2 -1.6 18.1 -86.4 28 39 A D > - 0 0 70 -6,-1.0 3,-1.5 -9,-0.1 4,-0.2 -0.811 64.1-157.4-161.7 111.1 -5.1 16.7 -85.6 29 40 A A G > S+ 0 0 26 1,-0.3 3,-2.0 -2,-0.2 4,-0.2 0.754 88.7 76.8 -63.3 -22.9 -6.5 15.7 -82.1 30 41 A K G > + 0 0 120 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.642 69.8 82.9 -65.9 -14.7 -9.0 13.4 -83.9 31 42 A V G X> S+ 0 0 6 -3,-1.5 4,-2.7 1,-0.3 3,-1.8 0.744 73.2 79.0 -63.3 -17.9 -6.2 10.8 -84.5 32 43 A L H <> S+ 0 0 4 -3,-2.0 4,-2.4 1,-0.3 -1,-0.3 0.873 88.3 55.6 -50.2 -39.9 -7.1 9.8 -80.9 33 44 A R H <4 S+ 0 0 31 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.461 110.2 44.0 -79.7 -4.9 -10.1 7.9 -82.4 34 45 A E H <> S+ 0 0 16 -3,-1.8 4,-1.7 -4,-0.2 -2,-0.2 0.755 115.2 47.3 -94.8 -48.3 -7.9 5.9 -84.8 35 46 A W H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.896 107.0 55.7 -61.3 -44.4 -5.2 5.1 -82.2 36 47 A F H X S+ 0 0 15 -4,-2.4 4,-2.4 -5,-0.2 5,-0.2 0.956 109.5 43.4 -65.2 -46.8 -7.6 3.9 -79.4 37 48 A P H > S+ 0 0 5 0, 0.0 4,-3.2 0, 0.0 -1,-0.2 0.877 112.8 54.5 -64.1 -32.0 -9.4 1.2 -81.3 38 49 A E H X S+ 0 0 22 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.892 106.9 51.6 -62.8 -41.0 -6.1 0.1 -82.8 39 50 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.956 113.5 43.4 -58.7 -49.5 -4.8 -0.3 -79.2 40 51 A I H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.937 112.1 54.7 -63.0 -44.6 -7.9 -2.4 -78.2 41 52 A L H X S+ 0 0 2 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.938 111.5 43.4 -50.0 -55.2 -7.6 -4.4 -81.5 42 53 A Y H X S+ 0 0 9 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.842 108.8 57.2 -68.9 -28.6 -4.0 -5.4 -80.8 43 54 A S H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 102,-0.4 0.914 111.5 43.9 -65.0 -40.3 -4.7 -6.1 -77.2 44 55 A Q H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.853 110.3 56.0 -72.6 -33.1 -7.3 -8.7 -78.4 45 56 A T H X S+ 0 0 0 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.936 108.4 47.0 -60.1 -47.8 -4.9 -9.9 -81.1 46 57 A L H X>S+ 0 0 0 -4,-2.5 5,-2.6 2,-0.2 4,-0.7 0.944 113.0 50.1 -57.9 -47.0 -2.3 -10.7 -78.5 47 58 A T H ><5S+ 0 0 11 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.933 110.4 49.0 -61.2 -44.2 -4.9 -12.4 -76.3 48 59 A L H 3<5S+ 0 0 16 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.801 114.6 45.4 -63.3 -28.1 -6.2 -14.6 -79.2 49 60 A T H 3<5S- 0 0 21 -4,-1.7 -1,-0.2 -3,-0.3 -2,-0.2 0.375 116.3-107.9-101.9 4.5 -2.7 -15.7 -80.2 50 61 A G T <<5S+ 0 0 69 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.2 0.716 77.6 124.0 78.3 24.9 -1.4 -16.5 -76.7 51 62 A L < - 0 0 41 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.3 -0.742 37.3-169.5-114.0 157.3 0.9 -13.5 -76.4 52 63 A Y + 0 0 22 -2,-0.3 92,-0.1 -3,-0.1 -9,-0.0 -0.942 16.9 159.0-153.0 130.9 1.0 -10.8 -73.7 53 64 A R - 0 0 54 -2,-0.3 5,-0.1 -10,-0.1 -7,-0.1 -0.963 54.5 -82.1-135.9 155.9 2.7 -7.5 -73.1 54 65 A P >> - 0 0 33 0, 0.0 4,-1.9 0, 0.0 3,-1.0 -0.212 40.6-116.3 -57.9 145.9 1.5 -4.8 -70.6 55 66 A F H 3> S+ 0 0 5 59,-0.5 4,-2.7 1,-0.3 5,-0.1 0.879 113.3 54.3 -51.8 -45.0 -1.2 -2.6 -72.0 56 67 A G H 3> S+ 0 0 44 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.811 105.9 52.9 -64.8 -29.4 0.9 0.6 -71.8 57 68 A E H <> S+ 0 0 74 -3,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.895 110.6 47.0 -70.0 -42.8 3.7 -1.1 -73.9 58 69 A I H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 5,-0.3 0.920 108.8 56.7 -59.8 -40.8 1.1 -2.0 -76.6 59 70 A A H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.906 109.3 44.8 -57.3 -44.0 -0.2 1.6 -76.3 60 71 A A H X S+ 0 0 19 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.929 113.5 50.1 -66.2 -44.0 3.3 2.9 -77.2 61 72 A A H X S+ 0 0 4 -4,-2.3 4,-2.2 1,-0.2 366,-0.3 0.901 112.3 46.2 -64.2 -42.2 3.8 0.5 -80.0 62 73 A V H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.883 109.1 55.5 -71.2 -32.6 0.5 1.3 -81.6 63 74 A F H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.943 109.5 47.1 -60.1 -46.5 1.2 5.0 -81.2 64 75 A E H X S+ 0 0 74 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.890 113.7 49.2 -60.7 -41.0 4.5 4.5 -83.2 65 76 A M H X S+ 0 0 8 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.935 110.8 47.4 -66.9 -47.0 2.6 2.4 -85.8 66 77 A V H X S+ 0 0 0 -4,-2.9 4,-1.3 2,-0.2 -2,-0.2 0.900 111.9 52.5 -59.1 -41.7 -0.2 5.0 -86.2 67 78 A A H ><>S+ 0 0 2 -4,-2.4 5,-2.9 -5,-0.2 3,-0.8 0.945 109.5 48.1 -57.7 -50.3 2.5 7.7 -86.5 68 79 A A H ><5S+ 0 0 51 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.898 108.8 55.2 -56.1 -42.0 4.3 5.7 -89.3 69 80 A N H 3<5S+ 0 0 18 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.769 113.7 40.2 -62.9 -26.7 0.9 5.3 -91.0 70 81 A H T <<5S- 0 0 71 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.334 112.3-117.6 -98.3 3.5 0.5 9.1 -91.0 71 82 A Q T < 5 + 0 0 191 -3,-1.3 2,-0.4 -4,-0.4 -3,-0.2 0.908 64.2 152.7 52.8 45.4 4.1 9.8 -91.9 72 83 A A < - 0 0 23 -5,-2.9 -1,-0.2 -8,-0.1 2,-0.2 -0.894 46.4-120.9-106.0 132.9 4.5 11.6 -88.6 73 84 A K - 0 0 178 -2,-0.4 2,-0.4 -48,-0.2 -5,-0.0 -0.524 27.4-166.2 -72.3 139.3 7.8 11.8 -86.7 74 85 A V - 0 0 42 -2,-0.2 -10,-0.0 -10,-0.0 -1,-0.0 -0.991 2.4-167.9-126.2 133.4 7.9 10.4 -83.2 75 86 A T >> - 0 0 44 -2,-0.4 4,-1.7 1,-0.1 3,-0.6 -0.744 39.9-104.2-114.0 164.7 10.6 11.0 -80.6 76 87 A P H 3> S+ 0 0 111 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.842 123.1 58.5 -54.4 -32.8 11.4 9.3 -77.3 77 88 A D H 3> S+ 0 0 128 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.888 102.4 52.2 -62.1 -41.3 9.9 12.4 -75.6 78 89 A D H <> S+ 0 0 7 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.900 111.7 46.4 -59.4 -43.3 6.6 11.8 -77.4 79 90 A I H X S+ 0 0 36 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.898 111.3 50.5 -70.8 -41.8 6.5 8.2 -76.1 80 91 A A H X S+ 0 0 53 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.896 111.1 50.6 -60.8 -38.7 7.4 9.3 -72.6 81 92 A E H X S+ 0 0 49 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.888 106.0 54.3 -65.9 -40.3 4.6 11.9 -72.8 82 93 A L H X S+ 0 0 3 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.939 110.7 47.1 -56.6 -47.1 2.1 9.3 -73.9 83 94 A K H X S+ 0 0 155 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.939 113.0 49.0 -58.6 -48.7 3.0 7.2 -70.8 84 95 A T H < S+ 0 0 87 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.930 115.4 42.8 -57.9 -45.1 2.7 10.2 -68.6 85 96 A R H >< S+ 0 0 78 -4,-2.9 3,-1.6 1,-0.2 4,-0.2 0.920 110.6 54.6 -72.2 -41.4 -0.6 11.3 -69.9 86 97 A L H 3< S+ 0 0 21 -4,-2.9 3,-0.4 1,-0.3 -1,-0.2 0.816 112.1 45.0 -61.4 -30.8 -2.1 7.8 -70.0 87 98 A T T 3< S+ 0 0 51 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.285 115.3 47.4 -98.4 9.1 -1.3 7.3 -66.3 88 99 A S < + 0 0 54 -3,-1.6 -1,-0.2 -4,-0.1 -2,-0.2 0.112 69.2 146.9-137.1 23.6 -2.6 10.7 -65.2 89 100 A M - 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0 0 14 -5,-2.2 2,-0.3 -106,-0.2 -1,-0.3 -0.566 46.3-132.7 -75.6 141.8 -23.7 -1.0 -53.9 108 119 A R E -a 3 0A 111 -106,-2.3 -104,-3.0 -2,-0.2 2,-0.4 -0.735 25.3-147.0 -85.3 142.6 -20.2 -2.4 -53.5 109 120 A L E +a 4 0A 3 -2,-0.3 25,-2.7 23,-0.3 26,-0.6 -0.967 23.5 165.1-124.7 132.8 -17.8 -0.8 -56.0 110 121 A V E -ac 5 135A 0 -106,-2.7 -104,-3.0 -2,-0.4 2,-0.4 -0.935 23.3-138.7-136.3 153.8 -14.8 -2.4 -57.7 111 122 A T E -ac 6 136A 2 24,-1.9 26,-2.9 -2,-0.3 2,-0.4 -0.916 12.7-173.2-112.8 154.2 -12.6 -1.5 -60.7 112 123 A L E + c 0 137A 1 -106,-2.4 -104,-0.4 -2,-0.4 2,-0.3 -0.965 14.5 174.5-144.5 120.9 -11.3 -3.8 -63.4 113 124 A T E - c 0 138A 15 24,-1.7 26,-1.7 -2,-0.4 27,-0.3 -0.950 42.8-136.2-132.9 147.4 -8.8 -2.5 -66.0 114 125 A N S S+ 0 0 4 -2,-0.3 -59,-0.5 24,-0.2 2,-0.1 0.707 81.9 100.6 -61.6 -25.6 -6.7 -3.7 -68.9 115 126 A S S S- 0 0 35 -60,-0.1 25,-0.3 -61,-0.1 24,-0.2 -0.405 80.6-114.8 -66.7 143.7 -3.9 -1.5 -67.5 116 127 A A - 0 0 32 1,-0.2 -1,-0.1 22,-0.1 -2,-0.1 -0.308 46.9 -75.5 -73.0 158.4 -1.2 -3.3 -65.5 117 128 A P - 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