==== 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 23-JUN-09 3A3X . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR D.L.OLLIS,D.S.TAWFIK,G.SCHENK,C.J.JACKSON,J.L.FOO, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.3 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 . 16 4.9 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 . 109 33.1 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 1 2 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 . 1 3 3 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 33 A T 0 0 162 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 151.1 49.6 31.9 -24.1 2 34 A G + 0 0 63 1,-0.3 2,-0.2 0, 0.0 0, 0.0 -0.134 360.0 109.9 97.2 -39.8 46.8 34.3 -25.3 3 35 A D - 0 0 92 -2,-0.1 11,-2.7 10,-0.0 12,-0.4 -0.500 53.5-158.7 -69.6 140.5 43.9 32.3 -23.7 4 36 A L E -A 13 0A 95 9,-0.3 2,-0.4 -2,-0.2 -1,-0.0 -0.924 12.5-162.9-124.8 149.4 42.3 34.1 -20.7 5 37 A I E -A 12 0A 9 7,-2.5 7,-2.3 -2,-0.3 2,-0.4 -0.979 24.2-119.6-125.5 144.4 40.2 33.1 -17.7 6 38 A N E +A 11 0A 50 -2,-0.4 88,-0.3 5,-0.2 2,-0.2 -0.674 34.1 177.7 -83.2 129.9 38.1 35.3 -15.4 7 39 A T E > -A 10 0A 3 3,-1.9 3,-1.9 -2,-0.4 125,-0.4 -0.751 48.0 -97.4-120.3 174.6 39.0 35.3 -11.7 8 40 A V T 3 S+ 0 0 5 84,-2.8 85,-0.1 1,-0.3 74,-0.1 0.636 127.6 47.9 -69.4 -13.7 37.6 37.3 -8.8 9 41 A R T 3 S- 0 0 108 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 0.293 125.9 -90.8-104.3 6.6 40.5 39.7 -9.3 10 42 A G E < S-A 7 0A 25 -3,-1.9 -3,-1.9 122,-0.1 -1,-0.4 -0.684 70.7 -17.2 115.6-171.1 40.0 40.1 -13.0 11 43 A P E -A 6 0A 93 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.435 56.9-176.9 -71.8 142.7 41.3 38.4 -16.2 12 44 A I E -A 5 0A 14 -7,-2.3 -7,-2.5 -2,-0.1 2,-0.2 -0.970 35.4 -98.6-131.1 152.5 44.4 36.2 -16.0 13 45 A P E > -A 4 0A 42 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.561 30.9-129.1 -64.8 134.5 46.3 34.4 -18.7 14 46 A V G > S+ 0 0 16 -11,-2.7 3,-2.0 1,-0.3 4,-0.5 0.868 108.7 62.8 -47.2 -43.2 45.3 30.7 -18.7 15 47 A S G 3 S+ 0 0 80 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.640 97.8 56.7 -65.0 -14.8 49.0 29.8 -18.6 16 48 A E G < S+ 0 0 106 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.454 82.3 83.8 -92.0 -4.0 49.3 31.6 -15.2 17 49 A A < + 0 0 3 -3,-2.0 47,-0.2 -4,-0.3 -2,-0.2 0.889 67.8 163.4 -65.1 -37.9 46.6 29.4 -13.5 18 50 A G + 0 0 10 -4,-0.5 2,-0.4 -3,-0.2 -1,-0.1 -0.195 54.2 18.4 57.5-145.4 49.3 26.8 -12.9 19 51 A F S S- 0 0 26 43,-0.4 45,-2.7 303,-0.1 46,-1.9 -0.457 85.8-171.3 -63.4 113.7 48.5 24.0 -10.3 20 52 A T E -b 65 0B 4 298,-2.5 2,-0.6 -2,-0.4 246,-0.3 -0.952 27.4-151.5-122.7 129.1 44.7 24.3 -10.1 21 53 A L E -b 66 0B 1 44,-2.3 46,-2.7 -2,-0.4 3,-0.2 -0.891 16.0-164.8 -94.7 118.3 42.2 22.7 -7.7 22 54 A T E S+ 0 0 5 244,-0.7 2,-0.3 -2,-0.6 245,-0.1 0.498 71.1 41.0 -92.8 -7.9 39.0 22.5 -9.7 23 55 A H E S+ 0 0 3 243,-0.2 246,-2.1 45,-0.1 245,-0.5 -0.746 77.8 122.4-141.9 94.8 36.4 21.9 -7.0 24 56 A E E -b 68 0B 0 43,-2.2 45,-2.2 -2,-0.3 2,-0.3 -0.876 39.9-144.9-139.8 172.2 36.7 23.8 -3.8 25 57 A H - 0 0 7 245,-1.5 3,-0.2 -2,-0.3 247,-0.2 -0.993 12.4-160.9-139.7 136.2 34.8 26.3 -1.6 26 58 A I S S- 0 0 0 -2,-0.3 246,-2.4 1,-0.3 247,-0.5 0.929 93.6 -2.2 -70.9 -47.6 35.9 29.2 0.5 27 59 A C E -d 273 0C 9 245,-0.2 2,-0.8 244,-0.2 -1,-0.3 -0.972 63.4-149.0-147.1 124.1 32.6 28.9 2.5 28 60 A A E +d 274 0C 7 245,-2.5 247,-1.8 -2,-0.4 248,-1.1 -0.864 51.8 122.6 -94.4 109.8 29.7 26.5 1.9 29 61 A S - 0 0 1 45,-2.8 2,-0.3 -2,-0.8 46,-0.2 -0.333 57.0 -84.5-140.8-145.5 26.7 28.6 3.0 30 62 A S >> - 0 0 30 45,-0.3 3,-2.1 44,-0.2 4,-0.6 -0.967 53.3 -74.8-141.1 154.9 23.3 29.8 1.7 31 63 A A T 34 S- 0 0 43 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.236 117.1 -0.3 -52.6 130.1 22.3 32.9 -0.3 32 64 A G T 3> S+ 0 0 54 44,-0.2 4,-2.0 40,-0.1 -1,-0.3 0.291 100.8 111.5 75.2 -6.9 22.3 35.9 2.0 33 65 A F H <> S+ 0 0 46 -3,-2.1 4,-2.7 1,-0.2 -2,-0.1 0.925 72.7 50.0 -73.2 -46.6 23.5 34.1 5.1 34 66 A L H < S+ 0 0 9 -4,-0.6 -1,-0.2 1,-0.2 7,-0.1 0.890 115.4 46.3 -58.3 -36.8 27.0 35.5 5.5 35 67 A R H 4 S+ 0 0 192 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.880 118.6 40.6 -70.8 -40.2 25.5 39.0 5.2 36 68 A A H < S+ 0 0 83 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.765 132.7 17.7 -80.6 -26.6 22.6 38.3 7.6 37 69 A W >< + 0 0 136 -4,-2.7 3,-2.0 -5,-0.2 4,-0.3 -0.313 62.4 154.2-148.4 56.0 24.5 36.3 10.2 38 70 A P G > S+ 0 0 30 0, 0.0 3,-1.8 0, 0.0 9,-0.1 0.782 72.2 70.3 -61.8 -26.9 28.3 36.7 10.0 39 71 A E G > S+ 0 0 125 1,-0.3 3,-1.8 2,-0.2 -5,-0.1 0.644 78.8 76.7 -65.5 -17.0 28.6 35.9 13.7 40 72 A F G < S+ 0 0 62 -3,-2.0 -1,-0.3 1,-0.3 3,-0.1 0.871 100.5 43.0 -54.9 -34.6 27.7 32.3 12.9 41 73 A F G < S- 0 0 29 -3,-1.8 2,-1.4 -4,-0.3 -1,-0.3 0.099 127.9-100.8 -96.0 20.2 31.3 32.1 11.6 42 74 A G S < S- 0 0 56 -3,-1.8 2,-0.3 4,-0.1 -1,-0.1 -0.602 90.6 -30.8 86.1 -70.2 32.7 33.9 14.6 43 75 A S > - 0 0 47 -2,-1.4 4,-2.0 1,-0.1 5,-0.1 -0.941 61.0-103.6-163.0 165.8 32.8 37.0 12.4 44 76 A R H > S+ 0 0 76 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.920 123.6 54.8 -59.3 -42.0 33.4 37.8 8.8 45 77 A K H > S+ 0 0 149 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.895 106.8 49.4 -58.4 -42.5 36.9 38.9 9.8 46 78 A A H > S+ 0 0 40 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.897 110.9 50.6 -65.4 -41.0 37.6 35.5 11.4 47 79 A L H X S+ 0 0 5 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.931 111.2 47.7 -61.5 -47.1 36.3 33.7 8.3 48 80 A V H X S+ 0 0 12 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.945 112.1 50.4 -56.3 -48.3 38.6 35.8 6.0 49 81 A E H X S+ 0 0 90 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.907 111.1 47.8 -61.7 -42.5 41.6 35.1 8.3 50 82 A K H X S+ 0 0 59 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.907 114.3 46.8 -62.6 -45.8 41.0 31.4 8.4 51 83 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.888 111.8 49.9 -64.2 -42.8 40.6 31.2 4.6 52 84 A V H X S+ 0 0 11 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.927 111.6 48.8 -63.0 -44.2 43.7 33.4 3.9 53 85 A R H X S+ 0 0 147 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.946 114.1 47.6 -59.0 -48.0 45.8 31.2 6.3 54 86 A G H X S+ 0 0 16 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.892 113.5 45.3 -60.6 -45.3 44.4 28.1 4.5 55 87 A L H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 -1,-0.2 0.856 110.1 54.6 -71.1 -33.9 45.0 29.4 1.0 56 88 A R H X S+ 0 0 139 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.888 108.7 50.3 -63.3 -35.8 48.5 30.6 1.9 57 89 A H H X S+ 0 0 77 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.937 111.5 46.4 -66.6 -46.9 49.2 27.0 3.1 58 90 A A H <>S+ 0 0 0 -4,-2.3 5,-2.7 1,-0.2 4,-0.3 0.914 112.3 51.7 -57.8 -42.4 48.0 25.6 -0.2 59 91 A R H ><5S+ 0 0 93 -4,-2.8 3,-1.7 1,-0.2 -2,-0.2 0.914 106.1 53.3 -60.6 -45.4 50.1 28.2 -2.0 60 92 A A H 3<5S+ 0 0 87 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.863 108.4 52.4 -56.8 -37.4 53.2 27.2 -0.0 61 93 A A T 3<5S- 0 0 28 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.452 133.2 -90.0 -80.5 -3.1 52.5 23.6 -1.2 62 94 A G T < 5S+ 0 0 31 -3,-1.7 -43,-0.4 1,-0.3 2,-0.4 0.372 79.0 139.1 114.1 -3.2 52.3 24.7 -4.8 63 95 A V < + 0 0 0 -5,-2.7 -1,-0.3 1,-0.2 -43,-0.2 -0.615 17.3 170.1 -78.2 128.3 48.6 25.5 -5.4 64 96 A Q + 0 0 70 -45,-2.7 27,-2.5 -2,-0.4 2,-0.3 0.688 62.3 22.8-110.1 -26.7 48.3 28.6 -7.6 65 97 A T E -bc 20 91B 0 -46,-1.9 -44,-2.3 25,-0.2 2,-0.4 -0.996 56.1-166.4-143.5 141.9 44.5 28.7 -8.4 66 98 A I E -bc 21 92B 0 25,-2.4 27,-2.3 -2,-0.3 2,-0.7 -0.965 18.0-139.6-123.2 150.1 41.3 27.3 -6.9 67 99 A V E - c 0 93B 0 -46,-2.7 -43,-2.2 -2,-0.4 2,-0.9 -0.947 15.9-152.3-104.2 111.9 37.9 27.1 -8.6 68 100 A D E -b 24 0B 1 25,-2.7 27,-0.4 -2,-0.7 -43,-0.2 -0.788 9.3-170.1 -86.3 107.2 35.4 28.0 -6.0 69 101 A V + 0 0 0 -45,-2.2 2,-0.5 -2,-0.9 -44,-0.1 0.098 37.7 133.8 -91.3 26.4 32.3 26.1 -7.2 70 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.644 40.0-161.4 -76.0 120.2 29.9 27.9 -4.7 71 103 A T > > - 0 0 0 -2,-0.5 5,-2.0 23,-0.1 3,-1.4 -0.371 39.6 -82.1 -88.8 176.8 26.8 29.0 -6.6 72 104 A F G > 5S+ 0 0 63 25,-0.7 3,-1.6 1,-0.2 -40,-0.1 0.913 132.5 47.6 -38.2 -53.8 24.3 31.6 -5.6 73 105 A D G 3 5S+ 0 0 2 1,-0.3 -1,-0.2 24,-0.3 -42,-0.2 0.522 101.6 62.4 -82.1 -5.0 22.5 29.0 -3.4 74 106 A I G < 5S- 0 0 2 -3,-1.4 -45,-2.8 -44,-0.2 -1,-0.3 0.290 121.5-110.8 -89.2 5.8 25.8 27.9 -1.7 75 107 A G T < 5 - 0 0 11 -3,-1.6 -45,-0.3 -46,-0.2 -3,-0.2 0.809 45.2-168.4 70.2 27.3 25.9 31.5 -0.5 76 108 A R < - 0 0 13 -5,-2.0 2,-0.5 -47,-0.1 -44,-0.2 -0.234 7.1-165.0 -43.5 128.2 28.8 32.5 -2.7 77 109 A D > - 0 0 21 1,-0.1 4,-2.1 -50,-0.1 3,-0.4 -0.903 5.1-171.3-123.1 95.7 30.1 35.9 -1.7 78 110 A V H > S+ 0 0 0 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.828 85.5 57.9 -64.0 -28.9 32.3 37.1 -4.5 79 111 A R H > S+ 0 0 110 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.919 107.0 49.4 -65.0 -39.9 33.6 40.1 -2.4 80 112 A L H > S+ 0 0 3 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.936 111.3 49.4 -58.6 -48.8 34.8 37.5 0.2 81 113 A L H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.913 110.3 50.2 -59.4 -44.4 36.5 35.5 -2.5 82 114 A A H X S+ 0 0 23 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.908 111.6 48.4 -61.1 -42.0 38.2 38.7 -3.9 83 115 A E H X S+ 0 0 99 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.934 114.6 44.3 -63.9 -46.5 39.5 39.7 -0.4 84 116 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.904 112.5 52.5 -66.6 -42.1 40.8 36.2 0.3 85 117 A S H X>S+ 0 0 0 -4,-2.7 4,-1.4 -5,-0.2 5,-1.2 0.918 111.0 47.4 -57.0 -49.2 42.4 35.9 -3.1 86 118 A Q H <5S+ 0 0 121 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.905 115.1 44.5 -61.2 -43.8 44.2 39.2 -2.8 87 119 A A H <5S+ 0 0 42 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.837 120.4 39.3 -74.2 -31.2 45.5 38.5 0.7 88 120 A A H <5S- 0 0 4 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.555 98.3-130.4 -94.9 -10.3 46.6 34.9 -0.1 89 121 A D T <5 + 0 0 91 -4,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.906 65.8 128.5 55.5 45.1 48.0 35.5 -3.6 90 122 A V < - 0 0 0 -5,-1.2 -1,-0.2 -6,-0.2 -25,-0.2 -1.000 61.3-121.5-126.1 130.6 46.0 32.6 -4.9 91 123 A H E -c 65 0B 37 -27,-2.5 -25,-2.4 -2,-0.4 2,-0.4 -0.435 26.1-160.9 -67.1 143.1 43.8 33.0 -8.0 92 124 A I E -c 66 0B 0 -27,-0.2 -84,-2.8 -2,-0.1 2,-0.5 -0.986 6.8-157.0-130.4 125.3 40.1 32.2 -7.4 93 125 A V E -c 67 0B 1 -27,-2.3 -25,-2.7 -2,-0.4 2,-0.2 -0.846 18.6-145.4 -94.8 128.3 37.6 31.4 -10.2 94 126 A A - 0 0 0 -2,-0.5 40,-2.9 38,-0.4 41,-0.8 -0.591 11.1-135.9 -93.3 161.7 34.0 32.0 -9.2 95 127 A A E -e 135 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.830 13.8-165.8-117.1 152.4 31.0 30.0 -10.4 96 128 A T E +e 136 0D 0 39,-2.6 41,-3.1 -2,-0.3 2,-0.2 -0.444 49.2 78.4-108.6-167.0 27.5 30.6 -11.6 97 129 A G E S-e 137 0D 0 39,-0.3 -25,-0.7 -2,-0.2 2,-0.3 -0.565 75.9 -80.8 102.8-168.8 24.8 27.8 -11.8 98 130 A L E -e 138 0D 2 39,-1.1 41,-0.6 -2,-0.2 2,-0.1 -0.995 29.2-162.2-142.4 139.3 22.6 26.3 -9.1 99 131 A W - 0 0 38 -2,-0.3 40,-0.2 39,-0.2 -25,-0.0 0.046 52.7 -69.9 -96.9-155.5 23.2 23.6 -6.5 100 132 A F S S+ 0 0 91 1,-0.2 48,-0.0 38,-0.1 38,-0.0 0.147 117.4 66.9 -98.2 24.3 20.5 21.7 -4.6 101 133 A D + 0 0 85 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.165 61.6 159.6-130.4 45.7 19.2 24.5 -2.4 102 134 A P - 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