==== 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 2YMP . 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) . 17284.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 323 71.8 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 . 4 0.9 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 . 2 0.4 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 . 24 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 158 35.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 3.3 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 2 0 0 0 3 1 5 2 0 1 0 1 1 2 0 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 . 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 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 98 0, 0.0 2,-0.1 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 -20.5 -27.0 -16.9 57.1 2 13 A G - 0 0 20 104,-0.2 106,-2.2 2,-0.0 2,-0.5 -0.397 360.0 -88.5 112.4 161.9 -24.4 -18.2 54.6 3 14 A I E -ab 108 166A 2 162,-3.0 164,-2.0 104,-0.2 2,-0.5 -0.936 30.6-150.6-112.3 127.7 -20.8 -17.4 53.6 4 15 A L E -ab 109 167A 0 104,-3.3 106,-2.4 -2,-0.5 2,-0.6 -0.903 8.8-159.6-101.6 128.7 -20.2 -14.9 50.9 5 16 A V E -ab 110 168A 0 162,-3.3 164,-3.3 -2,-0.5 2,-0.5 -0.933 12.1-153.6-116.1 110.3 -17.0 -15.5 48.9 6 17 A F E -ab 111 169A 0 104,-3.0 106,-2.3 -2,-0.6 164,-0.2 -0.835 15.4-140.0-100.8 135.1 -15.7 -12.4 47.1 7 18 A X - 0 0 0 162,-3.4 106,-0.2 -2,-0.5 5,-0.1 -0.242 23.6-159.2 -73.3 150.4 -13.6 -12.2 44.0 8 19 A V >> + 0 0 6 104,-0.3 4,-2.2 3,-0.2 5,-2.0 0.867 61.7 77.0-103.3 -60.2 -11.0 -9.2 44.8 9 20 A N B 45S-f 13 0B 7 1,-0.2 2,-1.1 2,-0.2 5,-0.1 -0.334 121.1 -13.6 -61.6 126.4 -9.6 -7.7 41.5 10 21 A E T 45S+ 0 0 2 3,-1.8 -1,-0.2 1,-0.2 6,-0.1 -0.184 130.6 70.5 76.0 -38.8 -12.2 -5.5 39.8 11 22 A T T 45S+ 0 0 0 -2,-1.1 -2,-0.2 1,-0.1 -1,-0.2 0.957 125.0 2.4 -69.3 -53.2 -15.1 -6.7 42.0 12 23 A L T <5S+ 0 0 0 -4,-2.2 80,-1.4 1,-0.2 2,-0.4 0.703 131.7 54.2-103.2 -31.6 -13.9 -5.0 45.3 13 24 A L B - 0 0 35 76,-3.2 3,-1.7 -2,-0.4 4,-0.1 -0.493 27.5-175.3 -84.6 101.8 -10.7 -0.7 41.2 15 26 A L G > S+ 0 0 0 -2,-0.9 3,-2.1 1,-0.3 -1,-0.2 0.763 79.6 72.5 -60.2 -29.1 -9.0 -2.1 38.1 16 27 A T G > S+ 0 0 55 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.642 74.8 82.9 -68.6 -8.8 -9.4 1.2 36.2 17 28 A S G < S+ 0 0 30 -3,-1.7 -1,-0.3 1,-0.3 4,-0.2 0.666 86.2 60.0 -62.7 -12.9 -6.6 2.5 38.6 18 29 A L G X> S+ 0 0 0 -3,-2.1 4,-1.3 1,-0.2 3,-0.9 0.603 76.3 94.8 -86.0 -15.5 -4.4 0.8 36.0 19 30 A S H <> S+ 0 0 31 -3,-1.9 4,-2.9 1,-0.2 5,-0.2 0.845 77.5 58.8 -48.6 -42.4 -5.7 3.0 33.1 20 31 A P H 3> S+ 0 0 70 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.893 103.3 51.9 -57.2 -40.2 -2.8 5.5 33.4 21 32 A L H <> S+ 0 0 0 -3,-0.9 4,-2.7 -4,-0.2 5,-0.3 0.904 112.4 45.5 -60.7 -42.9 -0.2 2.9 32.8 22 33 A F H X>S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 6,-1.2 0.883 110.9 53.8 -69.7 -36.8 -2.0 1.7 29.6 23 34 A E H X5S+ 0 0 101 -4,-2.9 4,-1.5 4,-0.2 -2,-0.2 0.944 114.6 41.6 -57.0 -47.7 -2.4 5.4 28.5 24 35 A R H <5S+ 0 0 128 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.925 121.5 37.4 -67.2 -49.1 1.3 5.9 28.9 25 36 A V H <5S+ 0 0 20 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.880 133.6 22.1 -79.0 -37.0 2.6 2.7 27.4 26 37 A F H <5S- 0 0 30 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.550 95.1-122.1-105.6 -13.5 0.1 2.3 24.6 27 38 A G S < - 0 0 31 -6,-1.2 3,-1.5 -9,-0.1 4,-0.2 -0.805 61.8-160.9-164.8 108.6 -4.7 4.3 24.8 29 40 A A G > S+ 0 0 28 -2,-0.3 3,-1.9 1,-0.3 4,-0.2 0.742 89.1 75.1 -64.8 -26.2 -6.2 3.5 28.2 30 41 A K G > S+ 0 0 116 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.674 72.3 82.5 -62.4 -16.2 -8.8 1.2 26.5 31 42 A V G X> S+ 0 0 4 -3,-1.5 4,-2.9 1,-0.3 3,-1.4 0.750 74.1 76.8 -62.8 -18.7 -5.9 -1.4 26.0 32 43 A L H <> S+ 0 0 4 -3,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.885 90.3 54.2 -49.3 -41.3 -6.8 -2.4 29.6 33 44 A R H <4 S+ 0 0 30 -3,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.471 111.9 43.3 -81.9 -4.8 -9.9 -4.2 28.1 34 45 A E H <> S+ 0 0 13 -3,-1.4 4,-1.6 -4,-0.3 -2,-0.2 0.758 115.8 46.4 -96.1 -49.7 -7.7 -6.2 25.7 35 46 A W H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.915 108.2 56.5 -60.0 -45.5 -4.9 -7.0 28.3 36 47 A F H X S+ 0 0 13 -4,-2.6 4,-2.3 -5,-0.3 3,-0.2 0.952 109.4 41.6 -61.3 -51.7 -7.3 -8.1 31.0 37 48 A P H > S+ 0 0 4 0, 0.0 4,-3.1 0, 0.0 -1,-0.2 0.868 113.1 55.8 -67.5 -26.9 -9.2 -10.8 29.2 38 49 A E H X S+ 0 0 23 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.875 106.8 51.0 -63.7 -38.9 -6.0 -12.0 27.6 39 50 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 -3,-0.2 -1,-0.2 0.937 113.1 43.6 -62.6 -47.4 -4.6 -12.4 31.2 40 51 A I H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.946 112.7 53.9 -65.5 -44.7 -7.7 -14.4 32.2 41 52 A L H X S+ 0 0 1 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.947 111.3 44.0 -50.1 -55.8 -7.5 -16.4 29.0 42 53 A Y H X S+ 0 0 9 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.826 108.7 58.1 -66.7 -30.1 -3.9 -17.4 29.5 43 54 A S H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.2 102,-0.4 0.941 111.6 41.5 -63.5 -39.7 -4.6 -18.2 33.2 44 55 A Q H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.850 110.4 58.0 -76.4 -30.0 -7.2 -20.7 32.0 45 56 A T H X S+ 0 0 0 -4,-2.5 4,-1.3 -5,-0.2 6,-0.2 0.932 108.1 46.3 -62.4 -45.8 -4.9 -22.0 29.2 46 57 A L H <>S+ 0 0 0 -4,-2.3 5,-3.3 2,-0.2 3,-0.4 0.941 112.3 50.8 -61.4 -45.3 -2.2 -22.9 31.8 47 58 A T H ><5S+ 0 0 9 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.935 110.5 49.1 -56.0 -48.5 -4.8 -24.6 34.0 48 59 A L H 3<5S+ 0 0 16 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.742 114.2 45.8 -63.4 -25.1 -6.2 -26.7 31.1 49 60 A T T 3<5S- 0 0 20 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.305 117.7-108.2-104.7 8.0 -2.7 -27.8 30.1 50 61 A G T < 5S+ 0 0 70 -3,-1.3 2,-0.3 -4,-0.4 -3,-0.2 0.691 77.3 128.1 75.7 22.2 -1.5 -28.6 33.6 51 62 A L < - 0 0 39 -5,-3.3 2,-0.3 -6,-0.2 -1,-0.3 -0.748 34.7-172.2-110.3 154.7 0.8 -25.6 33.9 52 63 A Y + 0 0 18 -2,-0.3 92,-0.1 375,-0.1 -9,-0.0 -0.958 17.0 157.7-150.3 134.4 1.1 -23.0 36.6 53 64 A R - 0 0 56 -2,-0.3 5,-0.1 -10,-0.1 -7,-0.0 -0.929 55.9 -82.1-138.2 155.6 2.8 -19.7 37.3 54 65 A P >> - 0 0 37 0, 0.0 4,-1.7 0, 0.0 3,-0.9 -0.241 41.4-114.5 -58.8 148.7 1.6 -17.1 39.8 55 66 A F H 3> S+ 0 0 4 59,-0.5 4,-2.8 1,-0.3 5,-0.1 0.846 114.2 56.2 -52.8 -43.9 -1.0 -14.7 38.5 56 67 A G H 3> S+ 0 0 43 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.829 105.6 51.3 -60.3 -35.7 1.2 -11.7 38.7 57 68 A E H <> S+ 0 0 68 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.873 111.2 47.1 -68.1 -40.5 3.9 -13.3 36.5 58 69 A I H X S+ 0 0 0 -4,-1.7 4,-3.3 2,-0.2 5,-0.3 0.912 109.5 54.9 -65.8 -40.8 1.2 -14.2 33.9 59 70 A A H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.933 111.3 44.5 -60.2 -46.6 -0.0 -10.6 34.1 60 71 A A H X S+ 0 0 19 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.929 113.7 49.2 -61.2 -45.6 3.5 -9.3 33.4 61 72 A A H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 363,-0.3 0.927 113.2 47.4 -62.4 -40.5 4.0 -11.9 30.5 62 73 A V H X S+ 0 0 0 -4,-3.3 4,-2.9 1,-0.2 -1,-0.2 0.872 108.6 54.5 -70.9 -32.8 0.7 -10.9 29.0 63 74 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.926 110.1 47.2 -62.2 -45.1 1.5 -7.2 29.3 64 75 A E H X S+ 0 0 83 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.896 113.4 48.5 -62.6 -40.5 4.7 -7.8 27.4 65 76 A M H X S+ 0 0 8 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.927 111.0 48.3 -66.2 -46.7 2.8 -9.8 24.7 66 77 A V H X S+ 0 0 0 -4,-2.9 4,-1.2 2,-0.2 -2,-0.2 0.896 111.6 52.5 -62.6 -40.4 0.1 -7.2 24.3 67 78 A A H >X>S+ 0 0 2 -4,-2.5 5,-2.8 -5,-0.2 3,-0.9 0.954 109.1 48.0 -55.0 -55.1 2.8 -4.5 24.0 68 79 A A H ><5S+ 0 0 49 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.888 108.7 55.7 -52.4 -40.3 4.6 -6.5 21.3 69 80 A N H 3<5S+ 0 0 15 -4,-2.4 350,-0.3 1,-0.3 -1,-0.2 0.748 114.2 39.6 -64.8 -27.3 1.2 -6.9 19.5 70 81 A H H <<5S- 0 0 60 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.354 111.7-121.4 -96.3 -1.7 0.9 -3.2 19.6 71 82 A Q T <<5 + 0 0 187 -3,-1.1 2,-0.5 -4,-0.5 -3,-0.2 0.830 61.3 154.6 56.5 35.6 4.5 -2.7 18.7 72 83 A A < - 0 0 21 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.1 -0.805 46.0-120.2 -96.0 127.6 4.7 -0.7 22.0 73 84 A K - 0 0 175 -2,-0.5 2,-0.4 -48,-0.1 -1,-0.0 -0.418 28.3-165.1 -63.0 140.9 8.1 -0.4 23.8 74 85 A V - 0 0 42 -2,-0.1 -10,-0.0 -10,-0.0 -1,-0.0 -0.992 2.2-165.9-129.5 137.1 8.1 -1.8 27.4 75 86 A T >> - 0 0 43 -2,-0.4 4,-1.5 1,-0.1 3,-0.7 -0.779 38.6-105.9-116.6 165.6 10.8 -1.1 29.9 76 87 A P H 3> S+ 0 0 112 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.843 122.4 60.1 -59.0 -32.3 11.7 -2.8 33.2 77 88 A D H 3> S+ 0 0 129 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.881 102.1 51.5 -57.2 -43.4 10.2 0.3 34.8 78 89 A D H <> S+ 0 0 6 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.869 110.3 49.2 -62.9 -37.5 6.8 -0.4 33.1 79 90 A I H X S+ 0 0 36 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.899 110.4 48.8 -73.1 -40.1 6.8 -3.9 34.4 80 91 A A H X S+ 0 0 56 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.893 112.4 50.4 -64.2 -38.3 7.6 -2.9 38.0 81 92 A E H X S+ 0 0 51 -4,-2.1 4,-3.2 2,-0.2 5,-0.2 0.899 106.3 53.6 -67.5 -42.6 4.8 -0.3 37.8 82 93 A L H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.946 111.7 47.5 -53.3 -47.1 2.3 -2.9 36.5 83 94 A K H X S+ 0 0 149 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.914 112.7 47.0 -60.8 -49.4 3.2 -5.0 39.6 84 95 A T H < S+ 0 0 87 -4,-2.4 3,-0.4 2,-0.2 4,-0.2 0.932 116.0 45.3 -58.2 -50.2 2.9 -2.1 42.0 85 96 A R H >< S+ 0 0 76 -4,-3.2 3,-1.3 1,-0.2 -2,-0.2 0.891 109.4 53.8 -63.8 -45.1 -0.4 -1.0 40.5 86 97 A L H 3< S+ 0 0 20 -4,-2.9 3,-0.3 -5,-0.2 -1,-0.2 0.780 114.0 44.4 -57.4 -28.7 -1.9 -4.5 40.4 87 98 A T T 3< S+ 0 0 52 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.315 114.8 47.6-102.8 8.1 -1.1 -4.9 44.1 88 99 A S < + 0 0 54 -3,-1.3 -1,-0.2 -4,-0.2 -2,-0.2 0.093 68.2 148.2-134.8 26.5 -2.4 -1.5 45.2 89 100 A M - 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