==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-JUL-09 3A4J . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR J.L.FOO,C.J.JACKSON,P.D.CARR,D.L.OLLIS . 328 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12872.0 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 . 33 10.1 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 . 15 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 12.5 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 . 13 4.0 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 4 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 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 0 109 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -26.7 6.2 -57.6 -15.0 2 35 A D - 0 0 110 324,-0.0 11,-3.4 1,-0.0 12,-0.4 -0.719 360.0-149.1 -83.1 153.8 6.3 -54.0 -13.6 3 36 A L E -A 12 0A 95 9,-0.3 2,-0.4 -2,-0.2 -1,-0.0 -0.842 14.2-162.9-127.3 150.9 8.5 -53.5 -10.6 4 37 A I E -A 11 0A 6 7,-2.4 7,-2.4 -2,-0.3 2,-0.4 -0.989 25.3-123.2-125.6 138.3 8.5 -51.2 -7.4 5 38 A N E +A 10 0A 50 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.695 33.6 177.5 -78.2 130.5 11.6 -50.6 -5.2 6 39 A T E > -A 9 0A 3 3,-2.0 3,-1.9 -2,-0.4 125,-0.4 -0.753 47.8 -98.2-121.0 174.1 11.1 -51.4 -1.6 7 40 A V T 3 S+ 0 0 4 84,-2.7 74,-0.1 1,-0.3 85,-0.1 0.668 127.3 49.6 -70.4 -11.8 13.6 -51.3 1.3 8 41 A R T 3 S- 0 0 61 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 0.351 126.0 -93.6 -98.6 -0.1 14.1 -55.0 0.8 9 42 A G E < S-A 6 0A 25 -3,-1.9 -3,-2.0 122,-0.1 -1,-0.4 -0.746 70.2 -15.7 114.2-171.2 14.7 -54.6 -2.9 10 43 A P E -A 5 0A 94 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.474 56.2-176.4 -71.5 144.7 12.6 -54.9 -6.0 11 44 A I E -A 4 0A 13 -7,-2.4 -7,-2.4 -2,-0.2 2,-0.1 -0.971 34.7 -97.7-130.7 153.2 9.1 -56.5 -6.0 12 45 A P E > -A 3 0A 45 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.498 31.6-126.1 -64.0 139.0 6.6 -57.1 -8.7 13 46 A V G > S+ 0 0 15 -11,-3.4 3,-2.1 1,-0.3 4,-0.5 0.885 109.8 59.6 -45.7 -46.7 3.9 -54.4 -8.8 14 47 A S G 3 S+ 0 0 105 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.639 97.8 58.3 -69.3 -10.8 1.3 -57.1 -8.5 15 48 A E G < S+ 0 0 110 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.483 80.7 84.8 -93.4 -3.1 2.6 -58.3 -5.2 16 49 A A < + 0 0 1 -3,-2.1 47,-0.2 -4,-0.3 -1,-0.2 0.903 68.3 164.8 -65.1 -35.6 2.2 -54.9 -3.5 17 50 A G + 0 0 10 -4,-0.5 2,-0.4 -3,-0.2 -1,-0.1 -0.182 54.6 15.3 60.7-147.4 -1.5 -55.9 -2.8 18 51 A F S S- 0 0 27 43,-0.4 45,-2.8 -3,-0.1 46,-1.8 -0.487 85.7-170.6 -65.7 116.1 -3.4 -53.9 -0.2 19 52 A T E -b 64 0B 4 298,-2.4 2,-0.6 -2,-0.4 246,-0.3 -0.950 27.2-151.0-124.5 128.0 -1.2 -50.8 0.1 20 53 A L E -b 65 0B 0 44,-2.3 46,-2.6 -2,-0.4 3,-0.2 -0.889 17.2-164.3 -92.9 114.9 -1.3 -47.9 2.6 21 54 A T E S+ 0 0 6 244,-0.8 2,-0.3 -2,-0.6 245,-0.1 0.493 71.1 40.8 -91.7 -2.0 0.1 -45.0 0.5 22 55 A H E S+ 0 0 2 243,-0.2 246,-2.2 198,-0.1 245,-0.5 -0.769 78.1 122.2-147.3 96.6 0.9 -42.4 3.3 23 56 A E E -b 67 0B 0 43,-2.2 45,-2.3 -2,-0.3 2,-0.3 -0.875 39.2-146.8-141.0 173.6 2.4 -43.8 6.5 24 57 A H - 0 0 7 245,-1.6 3,-0.2 -2,-0.3 247,-0.2 -0.996 14.7-156.6-144.2 139.7 5.5 -43.4 8.6 25 58 A I S S- 0 0 1 -2,-0.3 246,-2.5 1,-0.3 247,-0.6 0.913 94.1 -0.2 -68.2 -47.1 7.5 -45.8 10.8 26 59 A C E -d 272 0C 12 244,-0.2 2,-0.9 245,-0.2 -1,-0.3 -0.975 62.7-146.1-147.6 129.2 8.8 -42.8 12.8 27 60 A G E +d 273 0C 3 245,-2.7 247,-2.4 -2,-0.4 248,-1.2 -0.858 54.9 121.1 -95.9 106.1 8.1 -39.1 12.4 28 61 A S - 0 0 1 45,-2.5 2,-0.3 -2,-0.9 46,-0.2 -0.352 57.2 -90.0-141.0-146.4 11.4 -37.5 13.4 29 62 A S >> - 0 0 30 45,-0.3 3,-2.2 44,-0.2 4,-0.5 -0.966 51.9 -73.3-141.2 157.5 14.1 -35.2 12.1 30 63 A A T 34 S+ 0 0 44 -2,-0.3 42,-0.1 42,-0.3 46,-0.1 -0.205 116.7 1.9 -53.2 130.8 17.4 -35.8 10.2 31 64 A G T 3> S+ 0 0 56 44,-0.2 4,-1.9 40,-0.1 -1,-0.3 0.302 100.8 111.9 81.1 -11.7 20.1 -37.3 12.5 32 65 A F H <> S+ 0 0 45 -3,-2.2 4,-2.7 1,-0.2 -2,-0.1 0.913 71.2 47.9 -73.7 -43.8 17.8 -37.5 15.4 33 66 A L H < S+ 0 0 10 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.873 115.5 48.9 -66.7 -27.1 17.3 -41.2 16.0 34 67 A R H 4 S+ 0 0 199 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.850 118.3 39.1 -72.9 -37.2 21.1 -41.7 15.6 35 68 A A H < S+ 0 0 84 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.760 133.7 16.5 -83.8 -29.7 21.9 -38.9 18.1 36 69 A W >< + 0 0 142 -4,-2.7 3,-2.0 -5,-0.2 4,-0.3 -0.324 63.5 153.5-143.9 59.6 19.2 -39.4 20.7 37 70 A P G > S+ 0 0 28 0, 0.0 3,-2.1 0, 0.0 9,-0.1 0.834 70.7 71.4 -65.7 -23.7 17.6 -42.9 20.4 38 71 A E G > S+ 0 0 123 1,-0.3 3,-2.1 2,-0.2 -5,-0.1 0.669 78.3 77.7 -67.8 -14.5 16.6 -42.9 24.1 39 72 A F G < S+ 0 0 65 -3,-2.0 -1,-0.3 1,-0.3 3,-0.1 0.848 100.7 41.6 -54.0 -34.8 14.0 -40.3 23.2 40 73 A F G < S- 0 0 30 -3,-2.1 2,-1.6 -4,-0.3 -1,-0.3 0.081 127.8-101.5 -96.9 20.9 12.1 -43.3 21.9 41 74 A G S < S- 0 0 56 -3,-2.1 2,-0.3 4,-0.1 3,-0.1 -0.597 90.9 -31.1 84.8 -68.4 13.1 -45.5 24.9 42 75 A S > - 0 0 45 -2,-1.6 4,-2.2 1,-0.1 5,-0.2 -0.955 60.4-103.6-163.9 166.6 15.7 -47.1 22.6 43 76 A R H > S+ 0 0 79 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.911 123.6 53.8 -60.3 -40.1 16.1 -47.9 18.9 44 77 A K H > S+ 0 0 147 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.897 108.0 49.1 -63.6 -42.7 15.3 -51.5 19.8 45 78 A A H > S+ 0 0 39 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.912 111.8 49.0 -61.8 -43.1 12.0 -50.5 21.6 46 79 A L H X S+ 0 0 5 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.938 112.1 48.4 -62.3 -46.4 11.0 -48.4 18.6 47 80 A A H X S+ 0 0 4 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.920 111.6 49.2 -61.6 -42.5 11.7 -51.2 16.1 48 81 A E H X S+ 0 0 92 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.894 111.1 50.3 -66.7 -37.3 9.8 -53.8 18.2 49 82 A K H X S+ 0 0 60 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.922 112.3 47.5 -60.4 -48.5 6.8 -51.4 18.5 50 83 A A H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.909 110.4 51.1 -62.3 -40.8 6.9 -50.9 14.7 51 84 A V H X S+ 0 0 14 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.938 110.8 49.1 -64.8 -43.4 7.1 -54.7 14.0 52 85 A R H X S+ 0 0 149 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.924 114.1 46.7 -58.0 -44.0 4.1 -55.3 16.3 53 86 A G H X S+ 0 0 15 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.923 112.8 46.9 -72.0 -37.2 2.1 -52.7 14.6 54 87 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.868 110.1 54.6 -69.9 -35.9 3.0 -53.8 11.1 55 88 A R H X S+ 0 0 139 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.859 108.7 49.7 -59.6 -39.8 2.2 -57.4 12.1 56 89 A H H X S+ 0 0 75 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.929 111.7 47.0 -64.9 -46.1 -1.2 -56.2 13.2 57 90 A A H <>S+ 0 0 0 -4,-2.3 5,-2.7 1,-0.2 4,-0.2 0.921 111.8 51.5 -58.2 -45.0 -1.7 -54.4 9.9 58 91 A R H ><5S+ 0 0 118 -4,-2.8 3,-1.8 1,-0.2 -2,-0.2 0.908 106.5 53.1 -59.8 -44.1 -0.5 -57.5 8.0 59 92 A A H 3<5S+ 0 0 87 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.837 107.5 53.5 -57.9 -36.9 -3.0 -59.7 10.0 60 93 A A T 3<5S- 0 0 27 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.413 132.8 -92.5 -78.0 -3.2 -5.8 -57.3 8.9 61 94 A G T < 5S+ 0 0 33 -3,-1.8 -43,-0.4 1,-0.3 2,-0.4 0.412 77.5 140.8 109.7 -1.1 -4.7 -57.7 5.2 62 95 A V < + 0 0 0 -5,-2.7 -1,-0.3 -6,-0.2 -43,-0.2 -0.641 17.4 171.6 -73.3 131.8 -2.2 -54.8 4.6 63 96 A Q + 0 0 94 -45,-2.8 27,-2.4 -2,-0.4 2,-0.3 0.692 61.9 22.7-109.0 -25.8 0.7 -56.1 2.4 64 97 A T E -bc 19 90B 1 -46,-1.8 -44,-2.3 25,-0.2 2,-0.4 -0.995 55.9-166.7-140.1 142.5 2.6 -52.8 1.7 65 98 A I E -bc 20 91B 0 25,-2.5 27,-2.4 -2,-0.3 2,-0.6 -0.954 18.2-139.1-123.1 151.5 3.1 -49.4 3.2 66 99 A V E - c 0 92B 0 -46,-2.6 -43,-2.2 -2,-0.4 2,-0.9 -0.951 15.4-152.6-100.6 112.0 4.6 -46.3 1.6 67 100 A D E -b 23 0B 1 25,-2.6 27,-0.4 -2,-0.6 -43,-0.2 -0.783 9.4-170.1 -86.8 105.7 6.7 -44.6 4.3 68 101 A V + 0 0 0 -45,-2.3 2,-0.6 -2,-0.9 -44,-0.1 0.111 37.3 134.1 -86.9 23.2 6.6 -41.0 3.1 69 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.653 39.4-161.4 -71.4 123.6 9.3 -39.9 5.6 70 103 A T > > - 0 0 0 -2,-0.6 5,-2.0 23,-0.1 3,-1.3 -0.319 40.7 -82.2 -86.8 179.3 11.8 -37.7 3.8 71 104 A F G > 5S+ 0 0 63 25,-0.6 3,-1.5 1,-0.2 -40,-0.1 0.899 132.5 48.7 -40.7 -53.6 15.4 -36.8 4.8 72 105 A D G 3 5S+ 0 0 2 1,-0.3 -42,-0.3 24,-0.3 -1,-0.2 0.570 100.8 62.4 -83.2 -4.5 13.9 -34.1 7.1 73 106 A I G < 5S- 0 0 4 -3,-1.3 -45,-2.5 -44,-0.2 -1,-0.3 0.329 121.0-109.8 -88.2 5.9 11.3 -36.4 8.7 74 107 A G T < 5 - 0 0 12 -3,-1.5 -45,-0.3 -4,-0.3 -41,-0.2 0.738 46.1-169.4 76.4 20.3 14.4 -38.3 9.9 75 108 A R < - 0 0 13 -5,-2.0 2,-0.6 -47,-0.2 -44,-0.2 -0.142 6.9-164.8 -41.4 129.8 13.8 -41.3 7.6 76 109 A D > - 0 0 23 1,-0.1 4,-2.2 -50,-0.1 3,-0.4 -0.912 4.4-170.3-123.7 95.5 16.1 -44.1 8.7 77 110 A V H > S+ 0 0 0 -2,-0.6 4,-2.4 1,-0.3 5,-0.1 0.804 84.0 57.2 -65.3 -26.8 16.1 -46.5 5.8 78 111 A R H > S+ 0 0 116 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.892 106.9 49.8 -66.8 -39.7 18.0 -49.2 7.8 79 112 A L H > S+ 0 0 1 -3,-0.4 4,-2.7 2,-0.2 5,-0.3 0.933 110.4 50.1 -59.4 -45.2 15.3 -49.1 10.4 80 113 A L H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.924 111.4 48.7 -58.9 -45.7 12.6 -49.5 7.7 81 114 A A H X S+ 0 0 14 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.922 111.5 50.0 -63.4 -41.8 14.5 -52.5 6.2 82 115 A E H X S+ 0 0 100 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.922 115.4 40.9 -60.4 -51.2 14.8 -54.1 9.6 83 116 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.897 112.4 55.6 -73.6 -32.7 11.1 -53.8 10.5 84 117 A S H X>S+ 0 0 0 -4,-2.6 4,-1.4 -5,-0.3 5,-1.2 0.936 111.2 45.0 -59.8 -48.6 9.9 -54.7 7.0 85 118 A R H <5S+ 0 0 157 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.939 115.2 46.9 -58.5 -50.1 11.9 -58.0 7.2 86 119 A A H <5S+ 0 0 44 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.841 121.2 36.1 -66.8 -35.9 10.7 -58.8 10.8 87 120 A A H <5S- 0 0 2 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.574 99.4-130.3 -94.1 -12.7 7.0 -58.0 10.0 88 121 A D T <5 + 0 0 79 -4,-1.4 2,-0.4 -3,-0.3 -3,-0.2 0.918 63.8 131.2 56.5 50.0 6.9 -59.3 6.5 89 122 A V < - 0 0 0 -5,-1.2 -1,-0.2 -6,-0.2 -25,-0.2 -0.998 60.3-120.5-127.4 128.4 5.3 -56.1 5.2 90 123 A H E -c 64 0B 32 -27,-2.4 -25,-2.5 -2,-0.4 2,-0.4 -0.470 27.5-162.0 -64.8 140.4 6.7 -54.4 2.1 91 124 A I E -c 65 0B 0 -27,-0.2 -84,-2.7 -2,-0.1 2,-0.5 -0.989 6.9-156.8-129.4 124.2 7.9 -50.8 2.8 92 125 A V E -c 66 0B 1 -27,-2.4 -25,-2.6 -2,-0.4 2,-0.2 -0.867 18.4-144.7 -90.8 127.6 8.4 -48.2 -0.0 93 126 A A - 0 0 0 -2,-0.5 40,-2.8 38,-0.4 41,-0.7 -0.557 11.2-137.9 -92.9 163.7 10.8 -45.5 1.0 94 127 A A E -e 134 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.825 13.2-165.2-119.4 153.1 10.6 -41.8 -0.1 95 128 A T E +e 135 0D 0 39,-2.3 41,-2.9 -2,-0.3 2,-0.2 -0.482 48.7 80.9-110.5-165.3 12.9 -39.0 -1.2 96 129 A G E S-e 136 0D 0 39,-0.3 -25,-0.6 -2,-0.2 2,-0.4 -0.600 75.2 -83.1 102.4-170.8 11.8 -35.3 -1.4 97 130 A L E -e 137 0D 1 39,-1.3 41,-0.5 -2,-0.2 -2,-0.1 -0.989 31.0-164.8-141.7 139.2 11.7 -32.7 1.4 98 131 A W - 0 0 53 -2,-0.4 40,-0.2 39,-0.2 52,-0.0 0.117 52.9 -62.8 -96.7-152.2 9.0 -31.9 3.9 99 132 A F S S+ 0 0 66 1,-0.2 48,-0.0 38,-0.1 -26,-0.0 0.462 120.5 61.5 -78.7 -9.2 8.6 -28.7 6.2 100 133 A D + 0 0 87 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.219 61.7 157.1-119.8 44.5 11.8 -29.0 8.1 101 134 A P - 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