==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-SEP-05 2D2H . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR C.JACKSON,H.K.KIM,P.D.CARR,J.W.LIU,D.L.OLLIS . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12939.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 71.1 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 . 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 . 38 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 4.3 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 33 A T 0 0 166 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 164.3 49.1 31.8 -25.1 2 34 A G + 0 0 63 1,-0.3 2,-0.1 0, 0.0 0, 0.0 -0.176 360.0 112.7 97.2 -41.7 46.3 34.4 -25.8 3 35 A D - 0 0 101 -2,-0.3 11,-2.6 10,-0.0 12,-0.4 -0.408 52.8-155.6 -67.7 141.0 43.4 32.4 -24.4 4 36 A L E -A 13 0A 91 9,-0.3 2,-0.4 10,-0.1 -1,-0.0 -0.908 15.9-162.8-126.8 150.4 41.9 34.0 -21.2 5 37 A I E -A 12 0A 9 7,-2.5 7,-2.1 -2,-0.3 2,-0.4 -0.981 25.5-119.6-127.0 141.0 39.8 33.0 -18.2 6 38 A N E +A 11 0A 49 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.654 33.5 176.4 -81.0 132.4 37.9 35.3 -15.8 7 39 A T E > -A 10 0A 3 3,-1.6 3,-2.0 -2,-0.4 125,-0.4 -0.785 48.2 -97.6-121.2 173.3 38.9 35.3 -12.1 8 40 A V T 3 S+ 0 0 5 84,-2.9 85,-0.1 1,-0.3 74,-0.1 0.667 127.7 49.7 -68.4 -16.0 37.7 37.4 -9.2 9 41 A R T 3 S- 0 0 101 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 0.366 125.9 -97.1 -97.5 4.3 40.6 39.7 -9.7 10 42 A G E < S-A 7 0A 24 -3,-2.0 -3,-1.6 122,-0.1 -1,-0.4 -0.679 70.0 -10.7 109.2-168.0 39.9 40.0 -13.5 11 43 A P E -A 6 0A 91 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.364 56.2-178.8 -69.8 142.4 41.2 38.3 -16.6 12 44 A I E -A 5 0A 13 -7,-2.1 -7,-2.5 -2,-0.1 2,-0.2 -0.972 35.9 -99.2-131.2 152.3 44.2 36.1 -16.6 13 45 A P E > -A 4 0A 43 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.515 31.0-126.9 -63.7 139.1 46.0 34.2 -19.4 14 46 A V G > S+ 0 0 16 -11,-2.6 3,-1.9 1,-0.3 4,-0.5 0.877 110.0 62.9 -50.9 -41.1 45.0 30.5 -19.4 15 47 A S G 3 S+ 0 0 85 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.624 96.9 57.0 -65.8 -15.3 48.7 29.6 -19.3 16 48 A E G < S+ 0 0 108 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.421 81.9 86.1 -93.2 -2.7 49.1 31.4 -15.8 17 49 A A < + 0 0 2 -3,-1.9 47,-0.2 -4,-0.3 -2,-0.2 0.919 66.3 163.3 -61.1 -41.6 46.4 29.2 -14.2 18 50 A G + 0 0 9 -4,-0.5 2,-0.4 -3,-0.2 -1,-0.1 -0.207 54.9 14.0 59.0-148.3 49.1 26.6 -13.5 19 51 A F S S- 0 0 27 43,-0.4 45,-2.5 303,-0.1 46,-1.7 -0.442 85.8-169.2 -61.7 115.6 48.3 23.9 -10.9 20 52 A T E -b 65 0B 3 298,-2.4 2,-0.7 -2,-0.4 246,-0.3 -0.950 26.9-151.6-125.1 127.2 44.5 24.2 -10.5 21 53 A L E -b 66 0B 1 44,-2.4 46,-2.7 -2,-0.4 3,-0.2 -0.856 17.1-165.5 -93.6 114.7 42.0 22.8 -8.0 22 54 A T E S+ 0 0 5 244,-0.8 2,-0.3 -2,-0.7 245,-0.1 0.492 70.6 40.5 -92.1 -3.2 38.8 22.6 -10.0 23 55 A H E S+ 0 0 3 243,-0.2 246,-2.2 45,-0.1 245,-0.4 -0.768 78.6 122.7-145.6 93.3 36.2 22.0 -7.3 24 56 A E E -b 68 0B 0 43,-2.1 45,-2.2 -2,-0.3 2,-0.3 -0.855 38.9-148.1-139.7 172.2 36.7 24.0 -4.1 25 57 A H - 0 0 14 245,-1.2 3,-0.2 -2,-0.3 247,-0.1 -0.991 16.1-156.4-144.2 141.3 34.9 26.6 -1.9 26 58 A I S S+ 0 0 0 -2,-0.3 246,-2.5 1,-0.3 247,-0.6 0.909 94.2 0.7 -71.9 -45.8 35.9 29.5 0.3 27 59 A C E -d 273 0C 10 244,-0.2 2,-0.8 245,-0.2 -1,-0.3 -0.979 61.8-147.9-148.2 126.2 32.7 29.1 2.2 28 60 A G E +d 274 0C 4 245,-2.6 247,-2.6 -2,-0.3 248,-1.2 -0.853 54.8 117.1 -94.7 108.3 29.8 26.6 1.9 29 61 A S - 0 0 1 45,-2.3 2,-0.3 -2,-0.8 46,-0.2 -0.426 59.3 -84.2-145.9-147.8 26.8 28.7 3.0 30 62 A S >> - 0 0 33 45,-0.2 3,-2.1 -2,-0.2 4,-0.5 -0.963 53.1 -73.5-140.6 154.2 23.5 30.0 1.7 31 63 A A T 34 S- 0 0 46 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.214 117.1 -1.1 -48.0 126.5 22.4 33.1 -0.2 32 64 A G T 3> S+ 0 0 49 44,-0.2 4,-1.9 1,-0.1 -1,-0.3 0.328 100.2 113.1 77.2 -7.0 22.5 36.2 2.0 33 65 A F H <> S+ 0 0 45 -3,-2.1 4,-2.9 2,-0.2 -2,-0.1 0.907 72.5 50.1 -71.3 -44.8 23.7 34.3 5.1 34 66 A L H < S+ 0 0 9 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.906 115.2 46.0 -58.9 -42.3 27.2 35.7 5.5 35 67 A R H 4 S+ 0 0 167 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.847 119.2 40.6 -65.3 -39.0 25.7 39.2 5.3 36 68 A A H < S+ 0 0 83 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.797 132.6 16.3 -85.5 -30.5 22.8 38.5 7.7 37 69 A W >< + 0 0 137 -4,-2.9 3,-1.7 -5,-0.2 4,-0.3 -0.396 62.8 153.9-145.3 61.7 24.7 36.4 10.3 38 70 A P G > S+ 0 0 29 0, 0.0 3,-1.8 0, 0.0 9,-0.1 0.785 70.8 72.7 -66.3 -25.2 28.5 36.8 10.0 39 71 A E G > S+ 0 0 124 1,-0.3 3,-1.9 2,-0.2 -5,-0.1 0.695 78.6 75.6 -61.9 -20.3 28.9 35.9 13.7 40 72 A F G < S+ 0 0 64 -3,-1.7 -1,-0.3 1,-0.3 -6,-0.1 0.869 101.4 41.6 -54.1 -37.6 28.0 32.3 12.8 41 73 A F G < S- 0 0 28 -3,-1.8 2,-1.6 -4,-0.3 -1,-0.3 0.074 125.6-102.8 -94.2 19.9 31.6 32.2 11.4 42 74 A G S < S- 0 0 56 -3,-1.9 2,-0.3 4,-0.1 -1,-0.1 -0.566 90.6 -29.4 84.6 -69.8 33.0 34.1 14.4 43 75 A S > - 0 0 47 -2,-1.6 4,-2.4 1,-0.1 5,-0.1 -0.951 59.5-105.1-161.4 166.8 33.1 37.1 12.1 44 76 A R H > S+ 0 0 80 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.921 124.0 53.8 -59.0 -42.6 33.6 37.9 8.4 45 77 A K H > S+ 0 0 148 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.912 108.1 47.9 -58.5 -47.2 37.1 39.0 9.4 46 78 A A H > S+ 0 0 40 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.914 112.5 50.0 -60.9 -43.6 37.9 35.7 11.1 47 79 A L H X S+ 0 0 5 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.950 111.7 47.0 -58.6 -50.6 36.5 33.8 8.1 48 80 A A H X S+ 0 0 3 -4,-2.8 4,-3.0 1,-0.2 -2,-0.2 0.919 112.3 49.8 -58.7 -46.0 38.6 35.8 5.6 49 81 A E H X S+ 0 0 95 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.915 111.2 48.9 -62.3 -44.4 41.8 35.4 7.7 50 82 A K H X S+ 0 0 58 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.888 112.7 48.4 -59.0 -46.1 41.3 31.6 7.9 51 83 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.894 110.4 51.1 -61.5 -42.3 40.7 31.5 4.1 52 84 A V H X S+ 0 0 13 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.947 111.2 48.0 -63.4 -44.5 43.9 33.6 3.5 53 85 A R H X S+ 0 0 150 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.926 113.9 47.7 -59.3 -45.6 45.9 31.2 5.7 54 86 A G H X S+ 0 0 14 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.906 113.3 46.0 -63.5 -42.9 44.5 28.2 4.0 55 87 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.874 110.7 53.3 -70.1 -36.3 45.1 29.5 0.5 56 88 A R H X S+ 0 0 138 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.896 108.7 50.7 -63.2 -38.1 48.6 30.6 1.4 57 89 A H H X S+ 0 0 73 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.934 111.4 47.3 -64.1 -47.7 49.3 27.1 2.6 58 90 A A H <>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 4,-0.3 0.915 111.0 52.5 -56.6 -42.4 48.0 25.7 -0.7 59 91 A R H ><5S+ 0 0 100 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.900 106.2 52.3 -61.7 -44.5 50.1 28.2 -2.7 60 92 A A H 3<5S+ 0 0 87 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.846 107.0 53.9 -59.9 -36.7 53.2 27.1 -0.8 61 93 A A T 3<5S- 0 0 29 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.469 132.3 -93.6 -75.4 -5.7 52.4 23.5 -1.8 62 94 A G T < 5S+ 0 0 32 -3,-1.5 -43,-0.4 1,-0.3 2,-0.4 0.403 77.2 141.6 108.3 1.1 52.2 24.7 -5.5 63 95 A V < + 0 0 0 -5,-2.6 -1,-0.3 1,-0.2 -43,-0.2 -0.603 17.5 171.8 -73.3 127.9 48.5 25.5 -6.0 64 96 A Q + 0 0 83 -45,-2.5 27,-2.4 -2,-0.4 2,-0.3 0.679 61.7 23.0-107.7 -23.2 48.2 28.5 -8.2 65 97 A T E -bc 20 91B 0 -46,-1.7 -44,-2.4 25,-0.2 2,-0.4 -0.998 55.6-166.8-145.4 140.3 44.4 28.6 -8.9 66 98 A I E -bc 21 92B 0 25,-2.5 27,-2.4 -2,-0.3 2,-0.7 -0.967 18.0-139.7-122.9 150.4 41.2 27.3 -7.4 67 99 A V E - c 0 93B 0 -46,-2.7 -43,-2.1 -2,-0.4 2,-1.0 -0.946 15.0-152.6-103.6 111.4 37.8 27.2 -8.9 68 100 A D E -b 24 0B 1 25,-2.4 27,-0.4 -2,-0.7 -43,-0.2 -0.787 9.5-170.7 -84.3 107.1 35.3 28.2 -6.3 69 101 A V + 0 0 0 -45,-2.2 2,-0.4 -2,-1.0 -1,-0.1 0.140 36.5 135.7 -89.8 23.0 32.2 26.3 -7.5 70 102 A S - 0 0 2 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.575 38.9-160.8 -71.1 122.2 29.9 28.1 -5.0 71 103 A T > > - 0 0 0 -2,-0.4 5,-1.9 23,-0.1 3,-1.4 -0.395 39.7 -84.3 -89.0 174.9 26.7 29.2 -6.7 72 104 A F G > 5S+ 0 0 63 25,-0.6 3,-1.4 1,-0.2 26,-0.1 0.893 131.9 48.9 -37.7 -52.3 24.2 31.9 -5.7 73 105 A D G 3 5S+ 0 0 2 1,-0.3 -42,-0.3 24,-0.3 -1,-0.2 0.528 101.1 61.6 -82.6 -6.1 22.5 29.3 -3.4 74 106 A I G < 5S- 0 0 4 -3,-1.4 -45,-2.3 -44,-0.2 -1,-0.3 0.306 121.4-111.0 -87.2 3.5 25.8 28.1 -1.8 75 107 A G T < 5 - 0 0 11 -3,-1.4 -45,-0.2 -4,-0.2 -3,-0.2 0.770 44.5-168.0 68.5 27.9 25.9 31.8 -0.6 76 108 A R < - 0 0 12 -5,-1.9 2,-0.6 -47,-0.1 -44,-0.2 -0.214 6.4-163.2 -39.8 123.3 28.9 32.7 -2.9 77 109 A D > - 0 0 12 1,-0.1 4,-2.0 -50,-0.1 3,-0.4 -0.899 4.9-171.6-117.7 95.9 30.2 36.1 -1.8 78 110 A V H > S+ 0 0 0 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.830 83.7 57.8 -63.9 -31.0 32.3 37.3 -4.7 79 111 A R H > S+ 0 0 119 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.922 107.3 49.2 -61.8 -41.6 33.6 40.3 -2.7 80 112 A L H > S+ 0 0 2 -3,-0.4 4,-2.5 2,-0.2 5,-0.3 0.923 110.0 50.9 -60.5 -45.8 35.0 37.8 -0.1 81 113 A L H X S+ 0 0 3 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.936 110.8 48.6 -57.7 -47.9 36.6 35.7 -2.9 82 114 A A H X S+ 0 0 24 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.911 111.1 50.6 -60.2 -42.4 38.2 38.8 -4.3 83 115 A E H X S+ 0 0 104 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.925 115.3 40.7 -62.0 -45.6 39.6 39.9 -0.9 84 116 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.860 112.4 55.8 -75.3 -34.6 41.1 36.5 -0.1 85 117 A S H X>S+ 0 0 0 -4,-2.8 4,-1.3 -5,-0.3 5,-1.3 0.932 111.3 44.8 -58.4 -47.9 42.4 36.0 -3.6 86 118 A R H <5S+ 0 0 177 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.926 114.9 46.8 -64.8 -46.3 44.3 39.3 -3.4 87 119 A A H <5S+ 0 0 40 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.864 121.5 35.6 -66.0 -37.3 45.6 38.7 0.1 88 120 A A H <5S- 0 0 4 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.579 100.6-131.1 -93.2 -8.5 46.8 35.1 -0.6 89 121 A D T <5 + 0 0 75 -4,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.942 62.4 131.4 49.1 55.0 47.9 35.8 -4.2 90 122 A V < - 0 0 1 -5,-1.3 -1,-0.2 -6,-0.2 -25,-0.2 -0.999 60.7-116.8-130.1 131.3 46.0 32.7 -5.5 91 123 A H E -c 65 0B 39 -27,-2.4 -25,-2.5 -2,-0.4 2,-0.4 -0.454 28.4-163.5 -65.5 137.5 43.7 33.0 -8.6 92 124 A I E -c 66 0B 0 -27,-0.2 -84,-2.9 -2,-0.1 2,-0.5 -0.983 7.2-157.2-125.9 123.8 40.1 32.2 -7.9 93 125 A V E -c 67 0B 1 -27,-2.4 -25,-2.4 -2,-0.4 2,-0.2 -0.852 18.9-144.9 -93.1 124.5 37.6 31.5 -10.6 94 126 A A - 0 0 0 -2,-0.5 40,-2.9 38,-0.4 41,-0.7 -0.520 11.6-135.9 -87.7 162.8 34.0 32.2 -9.5 95 127 A A E -e 135 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.814 14.4-167.0-118.4 151.8 30.9 30.2 -10.6 96 128 A T E +e 136 0D 0 39,-2.5 41,-2.8 -2,-0.3 2,-0.2 -0.489 48.4 77.9-112.3-163.7 27.3 30.8 -11.7 97 129 A G E S-e 137 0D 0 39,-0.3 -25,-0.6 -2,-0.2 2,-0.4 -0.549 77.6 -78.9 98.6-167.8 24.6 28.1 -11.9 98 130 A L - 0 0 2 39,-1.3 41,-0.5 -2,-0.2 2,-0.1 -0.999 29.8-157.8-141.0 138.2 22.5 26.6 -9.2 99 131 A W - 0 0 39 -2,-0.4 40,-0.3 39,-0.2 -27,-0.0 0.035 51.8 -74.3 -92.0-156.1 23.2 23.9 -6.6 100 132 A F S S+ 0 0 79 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.206 118.3 67.9 -99.9 20.4 20.5 21.8 -4.8 101 133 A D + 0 0 85 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.149 63.1 158.3-124.5 40.8 19.3 24.5 -2.4 102 134 A P - 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