==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-FEB-08 3C86 . 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) . 12787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 237 72.3 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 . 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 . 15 4.6 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 . 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 0 1 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 . 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 34 A G 0 0 106 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -87.5 46.1 34.0 -26.0 2 35 A D - 0 0 101 10,-0.1 11,-2.5 1,-0.0 2,-0.3 -0.393 360.0-157.0 -64.9 145.5 43.0 32.3 -24.3 3 36 A L E -A 12 0A 92 9,-0.3 2,-0.4 10,-0.1 -1,-0.0 -0.922 9.9-158.7-122.7 153.1 41.9 34.1 -21.2 4 37 A I E -A 11 0A 9 7,-2.7 7,-2.0 -2,-0.3 2,-0.4 -0.974 23.9-118.5-130.4 144.4 39.8 33.0 -18.2 5 38 A N E +A 10 0A 47 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.679 33.6 177.5 -83.0 131.6 37.9 35.3 -15.8 6 39 A T E > -A 9 0A 3 3,-1.6 3,-1.9 -2,-0.4 125,-0.4 -0.784 48.0 -97.8-119.1 172.9 38.9 35.3 -12.2 7 40 A V T 3 S+ 0 0 3 84,-3.0 85,-0.1 1,-0.3 74,-0.1 0.617 127.7 49.0 -66.0 -17.1 37.6 37.4 -9.3 8 41 A R T 3 S- 0 0 67 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.316 125.9 -96.3 -99.0 5.3 40.6 39.8 -9.8 9 42 A G E < -A 6 0A 22 -3,-1.9 -3,-1.6 122,-0.1 -1,-0.5 -0.665 69.5 -10.6 112.1-168.8 39.8 40.0 -13.5 10 43 A P E -A 5 0A 89 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.353 55.2-178.8 -69.5 139.6 41.1 38.3 -16.7 11 44 A I E -A 4 0A 12 -7,-2.0 -7,-2.7 -2,-0.1 2,-0.2 -0.977 35.9-100.9-130.1 150.5 44.2 36.1 -16.7 12 45 A P E > -A 3 0A 41 0, 0.0 3,-1.9 0, 0.0 -9,-0.3 -0.547 31.7-125.1 -64.4 139.8 46.0 34.2 -19.5 13 46 A V G > S+ 0 0 16 -11,-2.5 3,-2.1 1,-0.3 4,-0.4 0.889 109.7 63.1 -49.4 -40.1 45.0 30.5 -19.4 14 47 A S G 3 S+ 0 0 111 -12,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.585 97.0 57.0 -68.3 -13.4 48.7 29.6 -19.3 15 48 A E G < S+ 0 0 107 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.428 80.9 86.0 -91.7 -5.9 49.1 31.4 -15.9 16 49 A A < + 0 0 2 -3,-2.1 47,-0.2 -4,-0.2 -2,-0.2 0.909 67.1 166.2 -62.8 -37.1 46.4 29.2 -14.2 17 50 A G + 0 0 10 -4,-0.4 2,-0.4 46,-0.1 -1,-0.1 -0.265 55.1 12.1 56.3-152.9 49.1 26.6 -13.4 18 51 A F S S- 0 0 27 43,-0.4 45,-2.8 303,-0.1 46,-1.7 -0.505 85.8-170.6 -59.3 115.2 48.3 23.9 -10.9 19 52 A T E -b 64 0B 2 298,-2.3 2,-0.6 -2,-0.4 246,-0.3 -0.956 27.0-150.7-124.7 128.0 44.5 24.3 -10.5 20 53 A L E -b 65 0B 0 44,-2.4 46,-2.6 -2,-0.4 246,-0.2 -0.880 16.8-163.8 -96.1 115.7 42.1 22.7 -8.1 21 54 A T E S+ 0 0 5 244,-0.8 2,-0.3 -2,-0.6 245,-0.1 0.486 71.3 39.9 -91.2 -2.5 38.8 22.6 -10.0 22 55 A H E S+ 0 0 2 243,-0.2 246,-2.3 45,-0.1 245,-0.5 -0.774 77.6 123.7-145.0 99.1 36.2 22.1 -7.3 23 56 A E E -b 67 0B 0 43,-2.0 45,-2.1 -2,-0.3 2,-0.3 -0.876 39.7-145.4-145.0 166.0 36.7 24.1 -4.0 24 57 A H - 0 0 7 245,-1.8 3,-0.2 -2,-0.3 247,-0.2 -0.990 14.8-159.6-136.0 141.6 34.8 26.5 -1.8 25 58 A I S S+ 0 0 0 -2,-0.3 246,-2.5 1,-0.3 247,-0.7 0.921 94.5 1.0 -74.0 -45.7 36.0 29.5 0.3 26 59 A C E -d 272 0C 11 244,-0.2 2,-0.7 245,-0.2 -1,-0.3 -0.981 62.2-150.4-146.5 126.6 32.7 29.1 2.2 27 60 A G E +d 273 0C 3 245,-2.8 247,-3.0 -2,-0.4 248,-1.1 -0.874 53.2 116.8 -95.3 110.0 29.8 26.7 1.8 28 61 A S - 0 0 1 45,-2.3 2,-0.3 -2,-0.7 46,-0.2 -0.427 59.3 -84.5-145.9-146.3 26.7 28.7 3.0 29 62 A S >> - 0 0 31 45,-0.2 3,-2.1 -2,-0.2 4,-0.5 -0.972 53.1 -72.6-140.2 158.0 23.4 30.0 1.6 30 63 A A T 34 S+ 0 0 46 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.174 117.6 0.2 -51.3 129.8 22.3 33.1 -0.3 31 64 A G T 3> S+ 0 0 55 44,-0.2 4,-2.0 1,-0.1 -1,-0.3 0.318 101.0 111.1 79.3 -11.4 22.3 36.2 2.0 32 65 A F H <> S+ 0 0 44 -3,-2.1 4,-2.7 2,-0.2 7,-0.2 0.874 72.4 50.0 -70.6 -47.2 23.6 34.2 5.1 33 66 A L H < S+ 0 0 10 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.909 115.7 45.9 -61.0 -36.0 27.1 35.6 5.4 34 67 A R H 4 S+ 0 0 204 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.872 119.3 40.0 -69.6 -40.7 25.6 39.2 5.2 35 68 A A H < S+ 0 0 85 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.793 133.2 17.5 -80.8 -31.3 22.8 38.4 7.7 36 69 A W >< + 0 0 138 -4,-2.7 3,-1.8 -5,-0.2 4,-0.3 -0.346 62.8 153.4-143.4 58.9 24.7 36.3 10.2 37 70 A P G > S+ 0 0 28 0, 0.0 3,-2.2 0, 0.0 9,-0.1 0.816 71.8 72.0 -61.8 -26.3 28.5 36.7 9.9 38 71 A E G > S+ 0 0 124 1,-0.3 3,-2.1 2,-0.2 -5,-0.1 0.711 77.8 75.7 -63.8 -22.1 28.8 35.8 13.6 39 72 A F G < S+ 0 0 59 -3,-1.8 -1,-0.3 1,-0.3 3,-0.1 0.849 102.3 41.4 -52.1 -35.1 28.0 32.2 12.7 40 73 A F G < S- 0 0 30 -3,-2.2 2,-1.7 -4,-0.3 -1,-0.3 0.021 126.5-100.5 -96.0 16.5 31.6 32.1 11.3 41 74 A G S < S- 0 0 54 -3,-2.1 2,-0.3 4,-0.1 -1,-0.1 -0.563 89.9 -34.3 88.6 -72.1 33.0 34.1 14.3 42 75 A S > - 0 0 45 -2,-1.7 4,-2.4 1,-0.1 5,-0.2 -0.941 60.1-101.7-163.5 170.6 33.0 37.1 12.0 43 76 A R H > S+ 0 0 81 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.921 124.0 54.1 -62.4 -43.6 33.5 37.9 8.4 44 77 A K H > S+ 0 0 151 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.908 108.9 47.9 -58.1 -44.3 37.1 39.1 9.3 45 78 A A H > S+ 0 0 38 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.914 112.1 50.2 -65.2 -42.3 37.8 35.7 11.0 46 79 A L H X S+ 0 0 4 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.949 111.3 47.0 -58.9 -49.0 36.5 33.8 8.0 47 80 A A H X S+ 0 0 3 -4,-2.8 4,-3.3 2,-0.2 -2,-0.2 0.923 112.2 50.2 -59.1 -47.0 38.6 35.8 5.5 48 81 A E H X S+ 0 0 92 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.919 110.8 49.4 -59.2 -46.4 41.8 35.4 7.6 49 82 A K H X S+ 0 0 49 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.902 112.7 47.9 -55.0 -50.4 41.2 31.6 7.9 50 83 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.903 110.7 50.9 -60.1 -46.0 40.7 31.4 4.1 51 84 A V H X S+ 0 0 13 -4,-3.3 4,-2.6 2,-0.2 -2,-0.2 0.940 111.1 48.1 -56.7 -44.2 43.8 33.5 3.4 52 85 A R H X S+ 0 0 146 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.944 114.3 48.4 -63.2 -44.7 46.0 31.2 5.7 53 86 A G H X S+ 0 0 15 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.893 113.0 44.8 -60.3 -48.5 44.5 28.2 4.0 54 87 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.861 111.0 54.2 -70.0 -34.4 45.1 29.5 0.4 55 88 A R H X S+ 0 0 135 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.893 108.5 50.1 -63.0 -38.0 48.6 30.6 1.3 56 89 A H H X S+ 0 0 73 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.934 112.1 47.2 -63.4 -46.5 49.3 27.0 2.6 57 90 A A H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 3,-0.3 0.936 111.6 51.4 -57.1 -41.8 47.9 25.7 -0.7 58 91 A R H ><5S+ 0 0 121 -4,-2.9 3,-1.6 1,-0.3 -1,-0.2 0.879 105.5 53.7 -63.9 -46.4 50.0 28.2 -2.6 59 92 A A H 3<5S+ 0 0 89 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.837 106.8 54.6 -56.0 -39.1 53.2 27.2 -0.8 60 93 A A T 3<5S- 0 0 31 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.426 132.7 -92.7 -72.5 -4.2 52.4 23.5 -1.9 61 94 A G T < 5S+ 0 0 33 -3,-1.6 -43,-0.4 1,-0.3 2,-0.3 0.410 77.7 142.4 109.1 1.3 52.3 24.7 -5.5 62 95 A V < + 0 0 1 -5,-2.5 -1,-0.3 1,-0.2 -43,-0.2 -0.564 16.6 171.2 -76.0 124.9 48.5 25.5 -6.0 63 96 A Q + 0 0 94 -45,-2.8 27,-2.2 -2,-0.3 2,-0.3 0.713 61.7 21.3-104.5 -23.1 48.2 28.5 -8.3 64 97 A T E -bc 19 90B 0 -46,-1.7 -44,-2.4 25,-0.2 2,-0.4 -0.994 56.6-167.1-147.3 138.6 44.4 28.7 -9.0 65 98 A I E -bc 20 91B 0 25,-2.4 27,-2.2 -2,-0.3 2,-0.7 -0.970 18.7-137.8-123.6 153.2 41.3 27.3 -7.4 66 99 A V E - c 0 92B 0 -46,-2.6 -43,-2.0 -2,-0.4 2,-0.9 -0.946 14.7-152.7-107.5 109.6 37.8 27.2 -8.9 67 100 A D E -b 23 0B 1 25,-2.6 27,-0.4 -2,-0.7 -43,-0.2 -0.825 9.9-170.8 -83.6 103.3 35.3 28.2 -6.3 68 101 A V + 0 0 0 -45,-2.1 2,-0.4 -2,-0.9 -44,-0.1 0.145 36.5 134.4 -89.0 26.5 32.2 26.3 -7.5 69 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.556 39.6-161.0 -75.0 124.7 29.8 28.1 -4.9 70 103 A T > > - 0 0 0 -2,-0.4 5,-2.0 23,-0.1 3,-1.6 -0.414 40.0 -82.7 -90.7 177.7 26.7 29.2 -6.7 71 104 A F G > 5S+ 0 0 62 25,-0.6 3,-1.4 1,-0.2 26,-0.1 0.902 132.3 48.5 -41.1 -46.5 24.2 31.8 -5.7 72 105 A D G 3 5S+ 0 0 1 1,-0.3 -1,-0.2 24,-0.2 -42,-0.2 0.519 101.3 62.2 -88.1 -3.8 22.5 29.2 -3.4 73 106 A I G < 5S- 0 0 4 -3,-1.6 -45,-2.3 -44,-0.2 -1,-0.3 0.321 121.5-110.9 -91.8 5.7 25.8 28.1 -1.9 74 107 A G T < 5 - 0 0 12 -3,-1.4 -45,-0.2 -4,-0.3 -3,-0.2 0.765 45.1-167.7 71.5 23.7 25.9 31.8 -0.7 75 108 A R < - 0 0 13 -5,-2.0 2,-0.6 -47,-0.2 -44,-0.2 -0.186 6.8-164.2 -39.2 125.4 28.8 32.7 -2.9 76 109 A D > - 0 0 25 1,-0.1 4,-2.1 -50,-0.1 3,-0.4 -0.908 4.7-171.2-120.3 91.9 30.1 36.1 -1.9 77 110 A V H > S+ 0 0 0 -2,-0.6 4,-2.7 1,-0.2 5,-0.1 0.812 83.8 57.4 -61.3 -29.4 32.3 37.3 -4.7 78 111 A R H > S+ 0 0 113 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.917 107.2 49.7 -64.3 -41.4 33.7 40.3 -2.8 79 112 A L H > S+ 0 0 2 -3,-0.4 4,-2.5 2,-0.2 5,-0.3 0.941 110.5 50.1 -57.5 -47.2 34.9 37.8 -0.1 80 113 A L H X S+ 0 0 3 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.931 111.4 48.4 -60.3 -41.8 36.6 35.7 -2.9 81 114 A A H X S+ 0 0 11 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.911 111.0 50.1 -66.2 -41.5 38.3 38.8 -4.4 82 115 A E H X S+ 0 0 100 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.912 115.8 41.5 -59.8 -47.8 39.6 39.9 -0.9 83 116 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.884 112.1 54.5 -74.4 -35.1 41.1 36.5 -0.1 84 117 A S H X>S+ 0 0 0 -4,-2.5 5,-1.2 -5,-0.3 4,-1.1 0.911 112.0 45.7 -60.4 -47.9 42.4 36.0 -3.6 85 118 A R H <5S+ 0 0 152 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.910 114.8 46.4 -59.3 -49.4 44.3 39.3 -3.4 86 119 A A H <5S+ 0 0 43 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.843 121.4 35.8 -64.8 -38.0 45.6 38.6 0.2 87 120 A A H <5S- 0 0 2 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.528 100.0-129.9 -91.3 -9.6 46.8 35.1 -0.6 88 121 A D T <5 + 0 0 78 -4,-1.1 2,-0.4 1,-0.2 -3,-0.2 0.928 64.0 129.4 52.2 51.4 47.9 35.7 -4.2 89 122 A V < - 0 0 0 -5,-1.2 -25,-0.2 -6,-0.2 -1,-0.2 -0.998 60.9-119.4-129.0 130.7 46.0 32.7 -5.5 90 123 A H E -c 64 0B 31 -27,-2.2 -25,-2.4 -2,-0.4 2,-0.4 -0.467 26.9-161.7 -64.7 145.6 43.7 33.1 -8.5 91 124 A I E -c 65 0B 0 -27,-0.2 -84,-3.0 -2,-0.2 2,-0.5 -0.985 7.1-157.0-131.8 124.3 40.0 32.2 -7.9 92 125 A V E -c 66 0B 2 -27,-2.2 -25,-2.6 -2,-0.4 2,-0.2 -0.827 19.4-146.0 -93.2 126.4 37.6 31.5 -10.7 93 126 A A - 0 0 0 -2,-0.5 40,-2.9 38,-0.4 41,-0.8 -0.564 10.7-135.5 -94.1 168.3 34.0 32.1 -9.5 94 127 A A E -e 134 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.825 14.0-165.8-121.6 153.1 30.9 30.2 -10.6 95 128 A T E +e 135 0D 0 39,-2.6 41,-2.7 -2,-0.3 2,-0.2 -0.450 49.5 79.6-113.7-165.0 27.3 30.8 -11.8 96 129 A G E S-e 136 0D 0 39,-0.3 -25,-0.6 -2,-0.2 2,-0.3 -0.561 76.4 -82.1 102.5-170.3 24.6 28.0 -11.9 97 130 A L - 0 0 1 39,-1.2 41,-0.4 -2,-0.2 57,-0.1 -0.991 28.5-158.1-141.1 141.3 22.5 26.5 -9.2 98 131 A W - 0 0 35 -2,-0.3 40,-0.2 39,-0.2 -25,-0.0 0.069 51.8 -73.0 -94.8-154.3 23.2 23.8 -6.6 99 132 A F S S+ 0 0 77 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.230 118.0 67.9-102.5 23.1 20.5 21.8 -4.8 100 133 A D + 0 0 86 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.142 62.5 159.2-125.6 45.3 19.2 24.5 -2.4 101 134 A P - 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