==== 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 HYDROLASE 27-DEC-05 2FI1 . COMPND 2 MOLECULE: HYDROLASE, HALOACID DEHALOGENASE-LIKE FAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR R.ZHANG,M.ZHOU,J.ABDULLAH,F.COLLART,A.JOACHIMIAK,MIDWEST CEN . 187 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9975.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 11 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 38.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 4.3 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 0 0 0 0 3 2 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 4 A M 0 0 117 0, 0.0 185,-0.1 0, 0.0 184,-0.0 0.000 360.0 360.0 360.0 103.2 44.5 -4.7 -9.3 2 5 A K + 0 0 114 183,-0.3 2,-0.3 1,-0.1 184,-0.0 0.814 360.0 29.2 -69.9 -37.3 45.8 -6.2 -6.0 3 6 A Y - 0 0 46 1,-0.1 149,-0.2 182,-0.1 3,-0.1 -0.944 49.6-165.6-128.4 147.3 45.3 -3.3 -3.6 4 7 A H S S+ 0 0 81 147,-1.9 93,-2.2 -2,-0.3 2,-0.4 0.814 78.7 46.0 -92.7 -40.0 42.9 -0.4 -3.4 5 8 A D E -ab 97 152A 2 146,-2.5 148,-2.5 91,-0.2 2,-0.5 -0.884 62.1-164.3-118.8 139.1 44.7 1.8 -0.8 6 9 A Y E -ab 98 153A 1 91,-2.3 93,-2.7 -2,-0.4 2,-0.7 -0.986 3.4-162.8-128.5 116.3 48.3 2.7 -0.7 7 10 A I E -ab 99 154A 0 146,-2.9 148,-2.5 -2,-0.5 93,-0.2 -0.917 24.3-160.6-105.7 111.1 49.8 4.1 2.5 8 11 A W E -ab 100 155A 4 91,-3.1 93,-2.4 -2,-0.7 2,-0.3 -0.531 20.5-143.0-100.1 155.9 53.1 5.8 1.6 9 12 A D > - 0 0 20 146,-0.8 5,-0.7 -2,-0.2 93,-0.1 -0.818 15.0-152.7-103.3 147.1 56.3 6.9 3.3 10 13 A L T >>>S+ 0 0 14 91,-0.4 5,-2.4 -2,-0.3 3,-1.9 0.914 71.1 57.6 -88.8 -78.7 57.9 10.1 2.0 11 14 A G B 345S+e 15 0B 28 1,-0.3 146,-0.3 3,-0.2 5,-0.2 -0.304 122.0 6.6 -61.6 128.8 61.7 10.1 2.6 12 15 A G T 345S+ 0 0 8 3,-2.8 -1,-0.3 1,-0.1 4,-0.1 0.359 133.4 51.1 83.9 -4.2 63.4 7.2 1.0 13 16 A T T <45S+ 0 0 0 -3,-1.9 -3,-0.2 2,-0.3 -2,-0.2 0.612 129.7 2.4-126.4 -64.5 60.3 5.9 -0.8 14 17 A L T <> + 0 0 20 63,-2.4 4,-1.2 -2,-0.5 3,-0.9 -0.563 33.9 161.3 -85.4 71.3 64.9 10.9 -2.7 17 20 A N H 3> + 0 0 38 -2,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.817 67.8 62.4 -64.6 -29.4 66.0 13.1 0.2 18 21 A Y H 3> S+ 0 0 61 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.802 98.5 57.5 -69.6 -22.8 69.5 11.5 0.2 19 22 A E H <> S+ 0 0 51 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.943 109.3 42.0 -70.0 -47.2 70.0 12.9 -3.3 20 23 A T H X S+ 0 0 1 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.901 116.9 49.3 -65.6 -38.5 69.5 16.5 -2.3 21 24 A S H X S+ 0 0 10 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.920 110.5 50.5 -66.5 -40.9 71.5 16.0 0.9 22 25 A T H X S+ 0 0 1 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.927 108.6 51.7 -62.1 -45.0 74.3 14.3 -1.1 23 26 A A H X S+ 0 0 31 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.943 113.8 44.3 -57.1 -46.6 74.4 17.2 -3.5 24 27 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.879 113.8 50.1 -64.8 -38.9 74.7 19.7 -0.6 25 28 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.930 111.7 47.2 -68.7 -44.4 77.3 17.6 1.2 26 29 A V H X S+ 0 0 47 -4,-3.0 4,-1.8 2,-0.2 -2,-0.2 0.925 113.4 48.3 -62.9 -44.2 79.5 17.2 -1.9 27 30 A E H X S+ 0 0 78 -4,-2.2 4,-0.9 -5,-0.3 -1,-0.2 0.887 111.0 51.0 -67.2 -34.6 79.3 21.0 -2.6 28 31 A T H >X S+ 0 0 0 -4,-2.1 3,-0.7 1,-0.2 4,-0.6 0.924 107.6 53.0 -67.8 -43.1 80.1 21.8 1.0 29 32 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.1 1,-0.2 3,-1.5 0.891 102.6 59.7 -54.1 -39.9 83.2 19.5 0.9 30 33 A A H ><5S+ 0 0 61 -4,-1.8 3,-1.7 1,-0.3 -1,-0.2 0.802 92.9 65.5 -63.8 -29.2 84.3 21.4 -2.2 31 34 A L H <<5S+ 0 0 116 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.777 104.9 45.7 -60.7 -27.8 84.4 24.6 -0.1 32 35 A Y T <<5S- 0 0 67 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.252 125.9-102.8 -97.6 9.8 87.2 23.0 1.9 33 36 A G T < 5S+ 0 0 69 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.679 79.9 133.9 77.6 20.1 89.0 21.8 -1.2 34 37 A I < - 0 0 47 -5,-2.1 2,-0.5 -6,-0.1 -1,-0.3 -0.875 39.0-162.3-110.5 133.1 87.8 18.2 -0.8 35 38 A T + 0 0 131 -2,-0.4 2,-0.3 -3,-0.1 -8,-0.1 -0.958 15.1 167.3-111.5 126.8 86.4 16.0 -3.5 36 39 A Q - 0 0 69 -2,-0.5 2,-0.1 -10,-0.1 -6,-0.1 -0.986 35.7-105.8-134.1 150.4 84.3 12.9 -2.6 37 40 A D > - 0 0 83 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.371 22.5-120.1 -77.9 151.2 82.2 10.8 -5.0 38 41 A H H > S+ 0 0 73 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.897 107.8 50.2 -50.5 -53.6 78.4 10.8 -5.0 39 42 A D H > S+ 0 0 115 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 110.9 48.4 -66.8 -35.8 77.8 7.2 -4.3 40 43 A S H > S+ 0 0 51 2,-0.2 4,-2.2 -3,-0.2 -1,-0.2 0.915 114.7 45.1 -66.5 -45.2 80.1 7.1 -1.2 41 44 A V H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.914 112.4 51.9 -65.6 -42.8 78.5 10.2 0.3 42 45 A Y H X S+ 0 0 39 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.934 112.1 45.3 -59.8 -48.5 75.0 9.0 -0.4 43 46 A Q H X S+ 0 0 113 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.907 112.0 52.1 -64.4 -40.9 75.6 5.7 1.3 44 47 A A H >X S+ 0 0 4 -4,-2.2 4,-2.1 1,-0.2 3,-0.6 0.914 109.0 49.5 -61.7 -45.1 77.3 7.3 4.2 45 48 A L H 3< S+ 0 0 4 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.854 104.0 60.4 -61.9 -33.8 74.3 9.7 4.7 46 49 A K H 3< S+ 0 0 102 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.796 106.9 47.0 -65.1 -28.9 72.0 6.7 4.6 47 50 A V H << S- 0 0 87 -4,-1.1 2,-0.3 -3,-0.6 -2,-0.2 0.976 133.5 -61.6 -68.3 -69.1 73.8 5.4 7.6 48 51 A S X - 0 0 42 -4,-2.1 4,-2.1 1,-0.1 -1,-0.3 -0.945 33.1-110.8-171.8 159.1 73.7 8.7 9.5 49 52 A T H > S+ 0 0 41 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.925 118.0 54.1 -65.1 -43.5 74.8 12.3 9.2 50 53 A P H > S+ 0 0 94 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.906 108.8 49.8 -57.6 -37.3 77.3 11.9 12.1 51 54 A F H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.922 111.0 48.7 -65.0 -43.2 78.8 8.9 10.3 52 55 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -8,-0.3 5,-0.4 0.911 114.4 45.7 -62.6 -43.1 79.1 10.9 7.0 53 56 A I H X S+ 0 0 32 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.927 113.1 48.4 -68.1 -43.7 80.8 13.8 8.9 54 57 A E H < S+ 0 0 136 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.863 117.4 44.5 -63.9 -32.5 83.2 11.7 10.9 55 58 A T H < S+ 0 0 67 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.930 133.0 12.7 -75.2 -46.5 84.1 9.9 7.7 56 59 A F H < S+ 0 0 27 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.645 137.6 23.8-109.9 -21.2 84.5 12.8 5.3 57 60 A A >< + 0 0 2 -4,-2.4 3,-1.2 -5,-0.4 -3,-0.2 -0.115 64.6 143.4-143.4 39.1 84.6 16.0 7.4 58 61 A P T 3 S+ 0 0 60 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.815 85.2 22.0 -61.2 -34.6 85.7 15.3 11.0 59 62 A N T 3 S+ 0 0 152 -6,-0.1 2,-0.6 2,-0.1 -5,-0.1 -0.001 85.0 128.8-123.5 26.9 87.7 18.5 11.5 60 63 A L X - 0 0 43 -3,-1.2 3,-1.5 -7,-0.2 4,-0.3 -0.765 62.0-122.8 -85.4 119.0 86.3 20.8 9.0 61 64 A E T 3 S- 0 0 154 -2,-0.6 -2,-0.1 1,-0.3 -1,-0.0 -0.424 86.2 -4.1 -70.4 130.4 85.4 24.0 10.8 62 65 A N T 3> S+ 0 0 92 -2,-0.2 4,-2.0 1,-0.1 -1,-0.3 0.645 90.1 138.2 65.9 18.4 81.7 25.1 10.5 63 66 A F H <> + 0 0 5 -3,-1.5 4,-3.2 1,-0.2 5,-0.2 0.944 65.3 48.2 -62.6 -51.9 81.0 22.2 8.1 64 67 A L H > S+ 0 0 91 -4,-0.3 4,-2.8 1,-0.2 5,-0.2 0.914 111.7 49.9 -56.9 -47.2 77.6 21.1 9.5 65 68 A E H > S+ 0 0 123 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.920 115.0 43.0 -58.6 -46.0 76.2 24.6 9.6 66 69 A K H X S+ 0 0 90 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.890 112.8 53.8 -68.6 -39.6 77.2 25.3 6.0 67 70 A Y H X S+ 0 0 1 -4,-3.2 4,-2.6 -5,-0.2 -2,-0.2 0.926 107.8 50.0 -58.1 -47.0 76.0 21.9 4.9 68 71 A K H X S+ 0 0 89 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.871 110.2 50.6 -63.8 -36.8 72.6 22.5 6.4 69 72 A E H X S+ 0 0 116 -4,-1.7 4,-1.9 -5,-0.2 -1,-0.2 0.938 112.5 46.3 -64.4 -45.0 72.3 25.8 4.7 70 73 A N H X S+ 0 0 24 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.866 110.9 53.5 -64.8 -35.3 73.3 24.2 1.4 71 74 A E H X S+ 0 0 33 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.911 105.9 52.1 -65.7 -43.7 70.8 21.4 2.0 72 75 A A H < S+ 0 0 59 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.907 109.2 51.4 -58.6 -41.0 67.9 23.8 2.6 73 76 A R H >< S+ 0 0 127 -4,-1.9 3,-1.4 1,-0.2 4,-0.3 0.919 108.5 50.0 -61.5 -45.2 68.8 25.4 -0.7 74 77 A E H >< S+ 0 0 55 -4,-2.2 3,-2.0 1,-0.3 -1,-0.2 0.889 103.9 60.7 -58.2 -39.2 68.7 22.1 -2.5 75 78 A L T 3< S+ 0 0 35 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.500 80.1 81.8 -74.4 -3.4 65.3 21.4 -0.9 76 79 A E T < S+ 0 0 113 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.764 109.1 29.3 -62.3 -24.1 63.9 24.5 -2.7 77 80 A H S < S- 0 0 148 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.1 -0.664 92.5-163.4-133.4 78.4 63.7 21.9 -5.5 78 81 A P - 0 0 16 0, 0.0 2,-0.5 0, 0.0 -61,-0.1 -0.199 12.6-131.6 -64.1 157.3 63.2 18.5 -3.9 79 82 A I - 0 0 64 -63,-0.2 -63,-2.4 3,-0.0 -60,-0.2 -0.951 13.6-153.9-117.3 119.5 63.9 15.4 -6.0 80 83 A L B -F 15 0B 36 -2,-0.5 -65,-0.3 -65,-0.3 -66,-0.1 -0.469 37.1 -89.8 -77.4 160.2 61.4 12.4 -6.2 81 84 A F > - 0 0 38 -67,-2.3 3,-1.8 -2,-0.1 4,-0.3 -0.439 62.1 -84.0 -62.5 148.1 62.6 8.9 -7.0 82 85 A E T 3 S+ 0 0 177 1,-0.2 96,-0.3 2,-0.1 97,-0.1 -0.347 113.6 14.3 -59.1 129.2 62.5 8.3 -10.7 83 86 A G T 3> S+ 0 0 22 -3,-0.1 4,-1.7 95,-0.1 -1,-0.2 0.430 84.4 125.8 90.1 1.2 59.0 7.3 -11.9 84 87 A V H <> S+ 0 0 2 -3,-1.8 4,-2.6 1,-0.2 5,-0.2 0.941 72.1 47.4 -58.3 -52.8 57.0 8.3 -8.8 85 88 A S H > S+ 0 0 58 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.905 111.7 51.2 -63.9 -36.5 54.5 10.6 -10.4 86 89 A D H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.856 110.8 48.7 -65.0 -37.2 53.7 8.1 -13.2 87 90 A L H X S+ 0 0 1 -4,-1.7 4,-2.2 -3,-0.2 5,-0.2 0.931 109.6 51.1 -69.2 -44.5 53.2 5.3 -10.6 88 91 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.925 112.8 48.2 -55.9 -42.1 50.9 7.4 -8.5 89 92 A E H X S+ 0 0 72 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.925 107.8 52.4 -66.4 -44.3 48.9 8.2 -11.7 90 93 A D H X S+ 0 0 55 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.898 113.4 45.5 -60.2 -39.7 48.6 4.6 -12.8 91 94 A I H ><>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 3,-1.1 0.928 112.1 49.8 -67.5 -46.3 47.2 3.6 -9.4 92 95 A S H ><5S+ 0 0 36 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.856 103.0 62.4 -62.4 -33.1 44.8 6.6 -9.2 93 96 A N H 3<5S+ 0 0 104 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.726 101.5 52.3 -64.6 -21.7 43.6 5.7 -12.7 94 97 A Q T <<5S- 0 0 126 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.205 129.1 -96.7 -95.6 14.3 42.4 2.3 -11.3 95 98 A G T < 5S+ 0 0 44 -3,-1.8 -3,-0.2 1,-0.2 -2,-0.1 0.552 74.7 152.1 84.3 9.0 40.5 4.0 -8.6 96 99 A G < - 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