==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-AUG-07 2R1L . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR D.L.OLLIS,C.J.JACKSON,J.L.FOO,H.K.KIM,P.D.CARR,J.W.LIU, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 236 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.3 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 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 33.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 4.6 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 3 0 0 3 2 1 1 1 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 5 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 33 A T 0 0 167 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.1 49.0 32.0 -25.2 2 34 A G + 0 0 64 1,-0.3 2,-0.3 0, 0.0 0, 0.0 0.144 360.0 116.7 94.0 -28.0 46.1 34.5 -25.7 3 35 A D - 0 0 85 324,-0.0 11,-2.7 2,-0.0 12,-0.4 -0.666 51.2-158.1 -70.0 136.8 43.3 32.4 -24.3 4 36 A L E -A 13 0A 93 -2,-0.3 2,-0.4 9,-0.3 -1,-0.0 -0.892 15.1-161.3-120.2 149.5 41.8 34.1 -21.2 5 37 A I E -A 12 0A 8 7,-2.5 7,-1.8 -2,-0.3 2,-0.3 -0.975 25.4-119.3-125.6 142.6 39.9 33.0 -18.2 6 38 A N E +A 11 0A 44 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.673 34.2 177.9 -80.3 130.9 37.9 35.3 -15.9 7 39 A T E > -A 10 0A 2 3,-1.5 3,-1.9 -2,-0.3 125,-0.4 -0.768 47.7 -97.7-119.4 173.8 38.9 35.3 -12.2 8 40 A V T 3 S+ 0 0 5 84,-2.8 85,-0.1 1,-0.3 74,-0.1 0.654 127.7 48.0 -70.4 -9.0 37.6 37.3 -9.2 9 41 A R T 3 S- 0 0 96 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.276 126.4 -93.8-107.2 12.7 40.5 39.8 -9.8 10 42 A G E < S-A 7 0A 23 -3,-1.9 -3,-1.5 122,-0.1 -1,-0.5 -0.586 70.4 -13.7 110.4-168.6 39.8 40.0 -13.5 11 43 A P E -A 6 0A 88 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.315 55.4-178.6 -74.6 139.1 41.1 38.3 -16.7 12 44 A I E -A 5 0A 13 -7,-1.8 -7,-2.5 -2,-0.0 2,-0.2 -0.969 36.8 -97.7-130.7 150.5 44.3 36.1 -16.6 13 45 A P E > -A 4 0A 43 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.534 31.0-128.0 -63.1 137.1 46.0 34.2 -19.4 14 46 A V G > S+ 0 0 18 -11,-2.7 3,-2.0 1,-0.3 4,-0.4 0.875 109.2 62.9 -49.5 -41.0 45.0 30.5 -19.3 15 47 A S G 3 S+ 0 0 86 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.635 97.5 57.4 -68.4 -11.4 48.7 29.6 -19.3 16 48 A E G < S+ 0 0 104 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.525 80.9 84.6 -94.7 -2.7 49.1 31.3 -15.9 17 49 A A < + 0 0 2 -3,-2.0 47,-0.2 -4,-0.3 -2,-0.2 0.902 66.6 165.1 -62.5 -34.7 46.4 29.2 -14.1 18 50 A G + 0 0 10 -4,-0.4 2,-0.5 -3,-0.2 -1,-0.1 -0.272 55.9 15.3 53.8-146.7 49.1 26.6 -13.5 19 51 A F S S- 0 0 25 43,-0.4 45,-2.8 -3,-0.1 46,-1.9 -0.501 85.1-172.0 -62.5 111.9 48.3 23.9 -10.8 20 52 A T E -b 65 0B 3 298,-2.3 2,-0.7 -2,-0.5 246,-0.3 -0.928 26.9-152.7-122.4 129.9 44.5 24.3 -10.5 21 53 A L E -b 66 0B 0 44,-2.4 46,-2.9 -2,-0.4 246,-0.2 -0.879 16.4-165.0 -97.4 116.7 42.0 22.7 -8.0 22 54 A T E S+ 0 0 5 244,-0.8 2,-0.3 -2,-0.7 245,-0.1 0.440 70.1 43.7 -93.4 -6.9 38.8 22.7 -10.0 23 55 A H E S+ 0 0 2 243,-0.2 246,-2.3 45,-0.1 245,-0.5 -0.753 77.5 119.9-138.5 98.7 36.2 22.0 -7.2 24 56 A E E -b 68 0B 0 43,-1.9 45,-2.0 -2,-0.3 2,-0.3 -0.898 40.7-145.2-146.8 170.6 36.6 24.0 -4.0 25 57 A H - 0 0 9 245,-1.8 247,-0.2 -2,-0.3 3,-0.2 -0.987 14.1-157.2-140.3 139.3 34.8 26.6 -1.8 26 58 A I S S- 0 0 0 -2,-0.3 246,-2.8 1,-0.3 247,-0.7 0.953 95.0 -2.1 -70.9 -45.3 36.0 29.5 0.3 27 59 A C E -d 273 0C 11 244,-0.2 2,-0.7 245,-0.2 -1,-0.3 -0.976 63.5-146.8-147.2 128.1 32.8 29.1 2.3 28 60 A G E +d 274 0C 3 245,-2.9 247,-2.2 -2,-0.3 248,-1.1 -0.853 53.8 119.1 -98.5 109.1 29.8 26.7 1.9 29 61 A S - 0 0 1 45,-2.3 2,-0.3 -2,-0.7 46,-0.2 -0.504 58.8 -85.8-142.6-144.2 26.7 28.7 3.0 30 62 A S >> - 0 0 31 45,-0.3 3,-2.1 -2,-0.2 4,-0.6 -0.964 53.0 -73.3-143.8 158.0 23.4 30.0 1.6 31 63 A A T 34 S+ 0 0 44 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.206 117.3 1.1 -58.0 128.7 22.4 33.1 -0.3 32 64 A G T 3> S+ 0 0 53 44,-0.2 4,-1.9 1,-0.1 -1,-0.3 0.255 100.7 111.5 82.8 -9.7 22.4 36.2 2.0 33 65 A F H <> S+ 0 0 45 -3,-2.1 4,-2.9 1,-0.2 -2,-0.1 0.897 72.7 49.5 -69.7 -46.7 23.6 34.2 5.0 34 66 A L H < S+ 0 0 11 -4,-0.6 -1,-0.2 1,-0.2 7,-0.1 0.874 114.8 47.4 -61.5 -36.6 27.1 35.7 5.4 35 67 A R H 4 S+ 0 0 201 2,-0.1 -1,-0.2 1,-0.1 -2,-0.2 0.857 118.7 39.7 -63.9 -43.9 25.6 39.2 5.2 36 68 A A H < S+ 0 0 83 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.791 132.9 17.5 -81.9 -29.8 22.8 38.5 7.7 37 69 A W >< + 0 0 138 -4,-2.9 3,-1.7 -5,-0.2 4,-0.3 -0.396 62.6 152.0-141.7 60.5 24.7 36.4 10.2 38 70 A P G > S+ 0 0 30 0, 0.0 3,-2.1 0, 0.0 9,-0.1 0.828 71.2 71.1 -68.8 -22.4 28.5 36.8 9.9 39 71 A E G > S+ 0 0 123 1,-0.3 3,-2.1 2,-0.2 -5,-0.1 0.698 79.5 76.7 -61.8 -22.4 28.9 35.9 13.6 40 72 A F G < S+ 0 0 65 -3,-1.7 -1,-0.3 1,-0.3 3,-0.1 0.850 101.0 41.5 -52.9 -37.4 27.9 32.4 12.7 41 73 A F G < S- 0 0 31 -3,-2.1 2,-1.8 -4,-0.3 -1,-0.3 0.033 127.1-100.9 -92.8 19.1 31.6 32.2 11.4 42 74 A G S < S- 0 0 56 -3,-2.1 2,-0.3 4,-0.1 -1,-0.1 -0.513 90.2 -32.4 86.8 -71.2 33.0 34.0 14.3 43 75 A S > - 0 0 48 -2,-1.8 4,-2.2 1,-0.1 5,-0.2 -0.960 59.4-104.0-162.7 172.6 33.1 37.1 12.1 44 76 A R H > S+ 0 0 82 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.879 123.4 52.4 -65.0 -44.2 33.6 37.9 8.4 45 77 A K H > S+ 0 0 151 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.897 109.4 49.6 -60.1 -42.1 37.1 39.1 9.3 46 78 A A H > S+ 0 0 38 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.924 111.8 48.7 -61.6 -42.3 37.8 35.7 11.0 47 79 A L H X S+ 0 0 4 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.924 112.1 47.8 -62.4 -47.1 36.5 33.8 8.0 48 80 A A H X S+ 0 0 4 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.919 112.0 49.7 -62.5 -43.7 38.6 35.8 5.5 49 81 A E H X S+ 0 0 95 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.950 111.5 48.4 -60.9 -50.7 41.8 35.4 7.6 50 82 A K H X S+ 0 0 59 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.909 113.4 48.2 -50.4 -46.3 41.3 31.6 7.9 51 83 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.873 110.3 51.1 -65.2 -44.8 40.7 31.4 4.2 52 84 A V H X S+ 0 0 15 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.924 110.9 48.2 -59.2 -45.2 43.8 33.5 3.5 53 85 A R H X S+ 0 0 149 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.892 113.1 48.8 -60.6 -49.1 46.0 31.2 5.7 54 86 A G H X S+ 0 0 14 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.858 112.8 45.9 -54.3 -48.3 44.6 28.1 4.0 55 87 A L H X S+ 0 0 0 -4,-2.1 4,-3.3 2,-0.2 -2,-0.2 0.856 110.3 53.3 -68.1 -34.7 45.1 29.4 0.4 56 88 A R H X S+ 0 0 143 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.881 109.2 50.7 -63.4 -37.7 48.7 30.6 1.3 57 89 A H H X S+ 0 0 71 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.920 111.5 46.6 -62.2 -49.5 49.3 27.0 2.5 58 90 A A H <>S+ 0 0 0 -4,-2.0 5,-2.4 1,-0.2 4,-0.3 0.953 112.2 51.8 -58.0 -42.4 47.9 25.6 -0.8 59 91 A R H ><5S+ 0 0 122 -4,-3.3 3,-1.9 1,-0.2 -2,-0.2 0.902 105.5 53.0 -58.9 -47.5 50.1 28.2 -2.6 60 92 A A H 3<5S+ 0 0 92 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.889 107.6 54.8 -60.6 -31.5 53.3 27.1 -0.7 61 93 A A T 3<5S- 0 0 27 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.474 131.7 -92.8 -77.2 -4.0 52.4 23.5 -1.9 62 94 A G T < 5S+ 0 0 33 -3,-1.9 -43,-0.4 -4,-0.3 2,-0.4 0.371 78.1 141.1 110.2 1.1 52.3 24.6 -5.5 63 95 A V < + 0 0 0 -5,-2.4 -1,-0.3 -6,-0.2 -43,-0.2 -0.573 16.9 169.8 -77.0 127.1 48.6 25.4 -6.0 64 96 A Q + 0 0 91 -45,-2.8 27,-2.2 -2,-0.4 2,-0.3 0.737 61.6 22.6-106.9 -24.2 48.2 28.5 -8.2 65 97 A T E -bc 20 91B 0 -46,-1.9 -44,-2.4 25,-0.2 2,-0.4 -0.988 55.7-168.3-142.4 137.3 44.4 28.6 -9.0 66 98 A I E -bc 21 92B 0 25,-2.2 27,-2.3 -2,-0.3 2,-0.7 -0.982 18.7-139.4-118.0 152.5 41.3 27.3 -7.4 67 99 A V E - c 0 93B 0 -46,-2.9 -43,-1.9 -2,-0.4 2,-0.9 -0.942 15.5-152.0-103.8 111.3 37.8 27.2 -9.0 68 100 A D E -b 24 0B 1 25,-2.6 27,-0.4 -2,-0.7 -43,-0.2 -0.792 9.8-169.9 -84.6 109.4 35.3 28.1 -6.3 69 101 A V + 0 0 0 -45,-2.0 2,-0.4 -2,-0.9 -44,-0.1 0.166 37.1 134.2 -95.7 28.8 32.2 26.3 -7.5 70 102 A S - 0 0 2 -46,-0.3 25,-0.6 4,-0.1 2,-0.1 -0.578 39.6-161.2 -73.9 128.6 29.9 28.1 -4.9 71 103 A T > > - 0 0 0 -2,-0.4 5,-2.0 23,-0.1 3,-1.5 -0.419 40.1 -81.1 -94.0 176.5 26.7 29.2 -6.7 72 104 A F G > 5S+ 0 0 61 25,-0.6 3,-1.4 1,-0.2 26,-0.1 0.880 132.3 48.6 -37.4 -54.3 24.2 31.8 -5.7 73 105 A D G 3 5S+ 0 0 2 1,-0.3 -1,-0.2 24,-0.3 -42,-0.2 0.520 101.0 61.5 -83.7 -5.3 22.5 29.2 -3.4 74 106 A I G < 5S- 0 0 3 -3,-1.5 -45,-2.3 -44,-0.2 -1,-0.3 0.327 121.1-111.4 -89.3 11.9 25.8 28.2 -1.8 75 107 A G T < 5 - 0 0 12 -3,-1.4 -45,-0.3 -4,-0.3 -3,-0.2 0.790 44.4-167.0 64.9 25.6 25.9 31.8 -0.7 76 108 A R < - 0 0 15 -5,-2.0 2,-0.6 -47,-0.1 -44,-0.2 -0.195 5.8-162.8 -37.7 127.8 28.9 32.6 -2.9 77 109 A D > - 0 0 22 1,-0.1 4,-2.1 -50,-0.1 3,-0.3 -0.891 5.8-171.7-123.2 90.6 30.2 36.1 -1.8 78 110 A V H > S+ 0 0 0 -2,-0.6 4,-2.4 1,-0.2 5,-0.2 0.811 83.4 57.2 -61.6 -27.3 32.3 37.2 -4.7 79 111 A R H > S+ 0 0 114 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 107.6 49.8 -67.8 -40.8 33.7 40.3 -2.8 80 112 A L H > S+ 0 0 2 -3,-0.3 4,-2.5 1,-0.2 5,-0.3 0.932 110.1 50.2 -57.4 -45.4 34.9 37.8 -0.2 81 113 A L H X S+ 0 0 3 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.905 110.9 49.1 -61.6 -45.5 36.6 35.7 -2.9 82 114 A A H X S+ 0 0 22 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.901 111.1 50.1 -60.9 -42.1 38.3 38.7 -4.4 83 115 A E H X S+ 0 0 104 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.907 115.2 41.4 -62.5 -44.7 39.6 39.9 -1.0 84 116 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.875 112.7 54.8 -77.9 -32.0 41.1 36.5 -0.1 85 117 A S H X>S+ 0 0 0 -4,-2.5 5,-1.4 -5,-0.3 4,-1.0 0.925 111.5 45.3 -61.3 -41.0 42.5 35.9 -3.6 86 118 A R H <5S+ 0 0 194 -4,-2.0 3,-0.3 1,-0.2 -2,-0.2 0.926 115.1 46.8 -68.3 -48.8 44.3 39.2 -3.5 87 119 A A H <5S+ 0 0 41 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.803 120.5 36.7 -62.5 -35.7 45.6 38.6 0.0 88 120 A A H <5S- 0 0 3 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.480 100.2-129.6 -94.8 -11.0 46.8 35.0 -0.6 89 121 A D T <5 + 0 0 76 -4,-1.0 2,-0.4 -3,-0.3 -3,-0.2 0.925 65.1 128.8 56.8 45.7 48.0 35.6 -4.2 90 122 A V < - 0 0 0 -5,-1.4 -25,-0.2 -6,-0.2 -1,-0.2 -0.995 61.4-119.2-126.1 130.8 46.0 32.6 -5.5 91 123 A H E -c 65 0B 34 -27,-2.2 -25,-2.2 -2,-0.4 2,-0.4 -0.365 26.6-162.5 -64.3 139.1 43.7 33.0 -8.5 92 124 A I E -c 66 0B 0 -27,-0.2 -84,-2.8 -25,-0.1 2,-0.5 -0.982 6.2-157.5-128.0 124.3 40.0 32.2 -7.8 93 125 A V E -c 67 0B 2 -27,-2.3 -25,-2.6 -2,-0.4 2,-0.2 -0.846 19.5-144.5 -96.5 126.8 37.5 31.5 -10.7 94 126 A A - 0 0 0 -2,-0.5 40,-2.8 38,-0.4 41,-0.8 -0.570 10.8-134.9 -91.7 167.7 34.0 32.1 -9.6 95 127 A A E -e 135 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.823 14.0-166.7-122.1 150.3 30.9 30.2 -10.6 96 128 A T E +e 136 0D 0 39,-2.6 41,-3.0 -2,-0.3 2,-0.2 -0.473 49.6 76.4-112.1-168.4 27.4 30.8 -11.8 97 129 A G E S-e 137 0D 0 39,-0.3 -25,-0.6 -2,-0.2 2,-0.3 -0.552 77.4 -79.6 106.8-165.3 24.6 28.1 -11.9 98 130 A L - 0 0 1 39,-1.3 41,-0.3 -2,-0.2 2,-0.1 -0.997 28.3-158.9-145.9 140.2 22.6 26.5 -9.1 99 131 A W - 0 0 35 -2,-0.3 40,-0.3 39,-0.2 -25,-0.0 0.080 53.2 -72.6 -90.7-155.4 23.3 23.8 -6.6 100 132 A F S S+ 0 0 82 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.262 117.9 68.6-102.0 24.6 20.5 21.8 -4.8 101 133 A D + 0 0 84 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.206 62.1 159.5-125.0 42.6 19.3 24.5 -2.4 102 134 A P - 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