==== 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 2R1N . 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, . 328 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12774.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.5 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 . 17 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 33.8 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 0 2 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 . 0 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 34 A G 0 0 112 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -58.0 46.2 34.1 -25.9 2 35 A D - 0 0 112 10,-0.0 11,-2.5 1,-0.0 12,-0.4 -0.433 360.0-158.4 -73.3 144.5 43.2 32.4 -24.4 3 36 A L E -A 12 0A 99 9,-0.3 2,-0.4 10,-0.1 -1,-0.0 -0.911 13.9-156.9-128.3 155.8 41.9 33.9 -21.2 4 37 A I E -A 11 0A 8 7,-2.7 7,-2.2 -2,-0.3 2,-0.4 -0.977 25.0-118.7-128.0 142.6 39.8 33.0 -18.1 5 38 A N E +A 10 0A 46 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.666 33.5 178.3 -80.3 131.4 37.8 35.3 -15.8 6 39 A T E > -A 9 0A 3 3,-1.8 3,-2.0 -2,-0.4 125,-0.4 -0.791 47.8 -98.5-120.7 173.9 38.8 35.3 -12.2 7 40 A V T 3 S+ 0 0 4 84,-2.9 85,-0.1 1,-0.3 74,-0.1 0.676 127.7 50.1 -69.0 -13.2 37.5 37.3 -9.3 8 41 A R T 3 S- 0 0 65 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 0.363 125.9 -95.3-101.5 6.2 40.5 39.7 -9.8 9 42 A G E < S-A 6 0A 26 -3,-2.0 -3,-1.8 122,-0.1 -1,-0.4 -0.685 70.1 -12.9 112.4-166.3 39.8 40.0 -13.5 10 43 A P E -A 5 0A 92 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.370 56.6-178.3 -72.1 142.0 41.0 38.3 -16.7 11 44 A I E -A 4 0A 17 -7,-2.2 -7,-2.7 -2,-0.1 2,-0.1 -0.986 35.8 -99.7-132.2 152.7 44.1 36.0 -16.6 12 45 A P E > -A 3 0A 49 0, 0.0 3,-1.8 0, 0.0 -9,-0.3 -0.505 30.7-127.5 -65.1 138.1 45.9 34.1 -19.4 13 46 A V G > S+ 0 0 17 -11,-2.5 3,-2.0 1,-0.3 4,-0.5 0.872 109.3 63.8 -51.0 -38.9 44.9 30.4 -19.3 14 47 A S G 3 S+ 0 0 107 -12,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.640 97.4 56.4 -68.8 -13.1 48.6 29.6 -19.3 15 48 A E G < S+ 0 0 107 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.477 81.6 84.5 -92.2 -3.1 48.9 31.3 -15.9 16 49 A A < + 0 0 2 -3,-2.0 47,-0.2 -4,-0.3 -2,-0.2 0.903 67.4 164.0 -64.5 -38.0 46.3 29.2 -14.2 17 50 A G + 0 0 9 -4,-0.5 2,-0.4 -3,-0.1 -1,-0.1 -0.220 55.4 14.6 58.6-148.6 49.0 26.5 -13.5 18 51 A F S S- 0 0 26 43,-0.4 45,-2.7 -3,-0.1 46,-1.7 -0.467 85.5-171.5 -61.0 117.4 48.2 23.8 -10.9 19 52 A T E -b 64 0B 2 298,-2.3 2,-0.7 -2,-0.4 246,-0.3 -0.949 27.6-150.5-127.5 127.9 44.4 24.3 -10.5 20 53 A L E -b 65 0B 1 44,-2.4 46,-2.6 -2,-0.4 3,-0.2 -0.886 18.0-164.9 -94.6 114.4 42.0 22.7 -8.0 21 54 A T E S+ 0 0 5 244,-0.9 2,-0.3 -2,-0.7 245,-0.1 0.470 70.6 43.7 -89.4 -4.7 38.8 22.6 -10.0 22 55 A H E S+ 0 0 2 243,-0.2 246,-2.2 45,-0.1 245,-0.5 -0.754 78.6 123.1-142.8 96.6 36.2 22.0 -7.3 23 56 A E E -b 67 0B 0 43,-2.1 45,-2.1 -2,-0.3 2,-0.3 -0.893 38.9-146.0-143.3 168.6 36.6 24.0 -4.1 24 57 A H - 0 0 8 245,-1.6 3,-0.2 -2,-0.3 247,-0.1 -0.994 14.9-160.8-141.0 138.4 34.8 26.5 -1.9 25 58 A I S S- 0 0 0 1,-0.3 246,-2.6 -2,-0.3 247,-0.7 0.914 94.5 -0.3 -70.6 -45.1 35.9 29.5 0.2 26 59 A C E -d 272 0C 11 244,-0.2 2,-0.8 245,-0.2 -1,-0.3 -0.982 62.3-147.5-149.4 127.0 32.7 29.1 2.2 27 60 A G E +d 273 0C 4 245,-2.8 247,-2.6 -2,-0.4 248,-1.2 -0.870 54.0 118.6 -95.5 106.1 29.8 26.6 1.9 28 61 A S - 0 0 1 45,-2.5 2,-0.3 -2,-0.8 46,-0.2 -0.360 59.0 -84.3-141.2-145.3 26.7 28.7 2.9 29 62 A S >> - 0 0 31 45,-0.2 3,-2.1 44,-0.2 4,-0.5 -0.976 52.7 -77.7-140.1 154.8 23.4 29.9 1.6 30 63 A A T 34 S+ 0 0 43 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.207 117.2 3.4 -52.5 132.9 22.3 33.0 -0.4 31 64 A G T 3> S+ 0 0 54 44,-0.2 4,-2.1 1,-0.1 -1,-0.3 0.250 100.9 109.8 80.0 -12.1 22.3 36.1 2.0 32 65 A F H <> S+ 0 0 43 -3,-2.1 4,-2.7 1,-0.2 -2,-0.1 0.879 72.8 49.4 -73.1 -43.1 23.6 34.2 5.0 33 66 A L H < S+ 0 0 10 -4,-0.5 -1,-0.2 1,-0.2 10,-0.1 0.885 116.0 46.8 -64.4 -34.7 27.1 35.6 5.4 34 67 A R H 4 S+ 0 0 208 2,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.887 118.9 39.9 -69.4 -40.8 25.5 39.2 5.1 35 68 A A H < S+ 0 0 85 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.810 133.5 16.2 -80.2 -32.5 22.7 38.4 7.7 36 69 A W >< + 0 0 139 -4,-2.7 3,-1.9 -5,-0.2 4,-0.3 -0.331 62.6 154.6-145.8 58.2 24.6 36.3 10.2 37 70 A P G > S+ 0 0 27 0, 0.0 3,-2.1 0, 0.0 9,-0.1 0.799 72.0 71.3 -59.5 -30.0 28.4 36.7 9.9 38 71 A E G > S+ 0 0 120 1,-0.3 3,-2.2 2,-0.2 -5,-0.1 0.687 77.8 77.0 -61.7 -21.2 28.8 35.8 13.6 39 72 A F G < S+ 0 0 66 -3,-1.9 -1,-0.3 1,-0.3 3,-0.1 0.868 101.5 40.8 -52.1 -35.1 27.9 32.3 12.6 40 73 A F G < S- 0 0 29 -3,-2.1 2,-1.6 -4,-0.3 -1,-0.3 0.065 126.0-102.2 -98.6 20.6 31.6 32.1 11.3 41 74 A G S < S- 0 0 55 -3,-2.2 2,-0.3 4,-0.1 -1,-0.1 -0.579 90.8 -29.2 83.1 -70.1 32.9 34.0 14.3 42 75 A S > - 0 0 46 -2,-1.6 4,-2.7 1,-0.1 5,-0.2 -0.954 59.2-105.2-161.7 167.9 33.1 37.0 12.0 43 76 A R H > S+ 0 0 79 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.927 123.7 52.8 -61.6 -42.6 33.5 37.8 8.3 44 77 A K H > S+ 0 0 150 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.915 109.6 47.9 -58.5 -45.7 37.1 39.0 9.2 45 78 A A H > S+ 0 0 39 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.921 112.5 49.5 -62.7 -45.0 37.8 35.6 11.0 46 79 A L H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.952 112.3 47.0 -59.3 -46.9 36.4 33.7 8.0 47 80 A A H X S+ 0 0 4 -4,-3.0 4,-3.2 2,-0.2 -2,-0.2 0.927 112.1 50.4 -58.9 -46.3 38.5 35.8 5.5 48 81 A E H X S+ 0 0 91 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.930 111.0 48.8 -61.1 -45.7 41.7 35.3 7.6 49 82 A K H X S+ 0 0 47 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.895 112.6 48.3 -57.4 -48.1 41.2 31.6 7.9 50 83 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.920 110.7 50.6 -59.0 -46.5 40.6 31.4 4.1 51 84 A V H X S+ 0 0 14 -4,-3.2 4,-2.8 2,-0.2 -2,-0.2 0.937 111.7 47.9 -58.3 -45.6 43.8 33.5 3.4 52 85 A R H X S+ 0 0 151 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.940 114.4 47.4 -59.4 -48.7 45.9 31.2 5.7 53 86 A G H X S+ 0 0 16 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.897 113.2 46.4 -61.9 -43.8 44.4 28.1 3.9 54 87 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.900 110.8 52.8 -70.8 -36.0 45.0 29.5 0.4 55 88 A R H X S+ 0 0 139 -4,-2.8 4,-2.7 -5,-0.2 -2,-0.2 0.897 108.9 51.2 -59.6 -39.4 48.6 30.6 1.3 56 89 A H H X S+ 0 0 78 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.936 111.7 46.1 -62.5 -48.9 49.2 27.0 2.5 57 90 A A H <>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-0.2 0.921 112.5 51.6 -54.6 -43.8 47.9 25.6 -0.8 58 91 A R H ><5S+ 0 0 119 -4,-2.8 3,-1.7 1,-0.2 -2,-0.2 0.894 106.1 52.8 -62.6 -45.3 50.0 28.1 -2.6 59 92 A A H 3<5S+ 0 0 88 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.869 107.6 53.8 -57.6 -39.2 53.1 27.1 -0.7 60 93 A A T 3<5S- 0 0 28 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.448 132.5 -92.0 -77.1 -1.1 52.3 23.5 -1.8 61 94 A G T < 5S+ 0 0 32 -3,-1.7 -43,-0.4 1,-0.3 2,-0.3 0.375 78.5 140.0 109.5 -2.6 52.2 24.6 -5.5 62 95 A V < + 0 0 0 -5,-2.5 -1,-0.3 1,-0.2 -43,-0.2 -0.550 17.3 170.8 -73.7 130.2 48.4 25.4 -6.0 63 96 A Q + 0 0 91 -45,-2.7 27,-2.3 1,-0.3 2,-0.3 0.667 61.9 25.1-111.8 -20.0 48.1 28.5 -8.2 64 97 A T E -bc 19 90B 0 -46,-1.7 -44,-2.4 25,-0.2 2,-0.4 -0.997 55.7-167.5-146.4 137.9 44.3 28.6 -9.0 65 98 A I E -bc 20 91B 0 25,-2.5 27,-2.3 -2,-0.3 2,-0.7 -0.961 18.8-139.5-121.7 150.2 41.2 27.3 -7.4 66 99 A V E - c 0 92B 0 -46,-2.6 -43,-2.1 -2,-0.4 2,-1.0 -0.956 15.9-153.4-103.0 110.2 37.7 27.1 -9.0 67 100 A D E -b 23 0B 1 25,-2.5 27,-0.3 -2,-0.7 -43,-0.2 -0.791 9.7-170.8 -85.0 105.2 35.3 28.2 -6.3 68 101 A V + 0 0 0 -45,-2.1 2,-0.5 -2,-1.0 -44,-0.1 0.085 36.2 135.4 -89.6 22.7 32.1 26.3 -7.5 69 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.635 39.0-161.7 -68.3 122.9 29.9 28.1 -4.9 70 103 A T > > - 0 0 0 -2,-0.5 5,-2.0 23,-0.1 3,-1.5 -0.376 40.2 -82.4 -91.4 177.1 26.7 29.2 -6.8 71 104 A F G > 5S+ 0 0 62 25,-0.7 3,-1.6 1,-0.2 26,-0.1 0.911 132.3 48.8 -40.2 -48.4 24.1 31.7 -5.7 72 105 A D G 3 5S+ 0 0 2 1,-0.3 -1,-0.2 24,-0.3 -42,-0.2 0.524 101.3 61.9 -85.4 -6.5 22.4 29.1 -3.4 73 106 A I G < 5S- 0 0 5 -3,-1.5 -45,-2.5 -44,-0.2 -1,-0.3 0.307 121.1-111.6 -87.8 4.8 25.8 28.1 -1.8 74 107 A G T < 5 - 0 0 12 -3,-1.6 -45,-0.2 -4,-0.3 -3,-0.2 0.778 44.9-168.1 68.8 25.4 25.8 31.7 -0.7 75 108 A R < - 0 0 13 -5,-2.0 2,-0.5 -47,-0.1 -44,-0.2 -0.200 6.8-163.8 -40.4 126.2 28.8 32.6 -3.0 76 109 A D > - 0 0 24 1,-0.1 4,-2.1 -50,-0.1 3,-0.3 -0.896 5.3-170.7-121.3 96.5 30.1 36.0 -1.9 77 110 A V H > S+ 0 0 0 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.797 84.8 57.5 -64.2 -29.3 32.3 37.2 -4.8 78 111 A R H > S+ 0 0 114 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.934 107.0 49.1 -64.6 -42.5 33.6 40.2 -2.8 79 112 A L H > S+ 0 0 2 -3,-0.3 4,-2.6 2,-0.2 5,-0.2 0.927 111.2 50.1 -56.5 -47.7 34.9 37.7 -0.2 80 113 A L H X S+ 0 0 3 -4,-2.1 4,-2.8 1,-0.2 5,-0.2 0.929 111.1 48.4 -58.5 -44.8 36.5 35.7 -2.9 81 114 A A H X S+ 0 0 13 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.906 111.3 50.7 -64.2 -41.5 38.2 38.7 -4.4 82 115 A E H X S+ 0 0 102 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.949 115.8 40.3 -59.8 -49.7 39.5 39.8 -1.0 83 116 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.875 112.9 54.5 -72.1 -37.3 41.0 36.4 -0.1 84 117 A S H X>S+ 0 0 0 -4,-2.8 5,-1.3 -5,-0.2 4,-1.3 0.939 112.0 46.3 -56.6 -50.1 42.4 35.8 -3.7 85 118 A R H <5S+ 0 0 149 -4,-2.3 3,-0.3 -5,-0.2 -2,-0.2 0.923 115.3 44.8 -59.4 -48.9 44.2 39.2 -3.4 86 119 A A H <5S+ 0 0 46 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.821 121.3 37.2 -68.1 -33.4 45.6 38.6 0.0 87 120 A A H <5S- 0 0 2 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.531 100.1-130.7 -94.3 -9.6 46.7 35.0 -0.7 88 121 A D T <5 + 0 0 77 -4,-1.3 2,-0.4 -3,-0.3 -3,-0.2 0.925 64.2 129.1 52.3 52.0 47.9 35.6 -4.2 89 122 A V < - 0 0 0 -5,-1.3 -1,-0.2 -6,-0.2 -25,-0.2 -1.000 61.1-118.5-130.9 131.5 45.9 32.6 -5.5 90 123 A H E -c 64 0B 32 -27,-2.3 -25,-2.5 -2,-0.4 2,-0.4 -0.448 26.1-161.4 -67.9 143.6 43.6 32.9 -8.5 91 124 A I E -c 65 0B 0 -27,-0.2 -84,-2.9 -2,-0.1 2,-0.5 -0.990 6.3-157.0-129.6 122.4 39.9 32.2 -7.9 92 125 A V E -c 66 0B 2 -27,-2.3 -25,-2.5 -2,-0.4 2,-0.2 -0.848 19.7-144.8 -91.9 127.1 37.5 31.4 -10.7 93 126 A A - 0 0 0 -2,-0.5 40,-2.9 38,-0.4 41,-0.7 -0.552 11.0-136.9 -92.1 165.9 33.9 32.1 -9.6 94 127 A A E -e 134 0D 0 -25,-0.6 41,-0.2 -27,-0.3 2,-0.2 -0.825 14.0-166.3-121.5 153.7 30.8 30.1 -10.6 95 128 A T E +e 135 0D 0 39,-2.5 41,-2.9 -2,-0.3 2,-0.2 -0.494 49.8 78.5-114.7-166.0 27.2 30.7 -11.8 96 129 A G E S-e 136 0D 0 39,-0.3 -25,-0.7 -2,-0.2 2,-0.4 -0.576 77.6 -82.1 101.2-168.0 24.5 27.9 -11.9 97 130 A L - 0 0 1 39,-1.5 41,-0.4 -2,-0.2 -2,-0.1 -0.993 27.5-156.0-143.7 138.9 22.5 26.5 -9.1 98 131 A W - 0 0 33 -2,-0.4 40,-0.3 39,-0.2 -25,-0.0 0.089 52.8 -74.0 -90.5-152.8 23.3 23.7 -6.5 99 132 A F S S+ 0 0 79 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.228 118.3 68.7-102.2 19.1 20.5 21.7 -4.8 100 133 A D + 0 0 86 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.172 62.3 159.4-124.4 47.4 19.2 24.4 -2.4 101 134 A P - 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