==== 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 2R1M . 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) . 12748.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 74.1 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 . 1 0.3 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 . 18 5.5 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 . 112 34.1 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 0 2 1 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 0 119 0, 0.0 2,-0.3 0, 0.0 10,-0.0 0.000 360.0 360.0 360.0 58.9 46.8 34.0 -25.1 2 35 A D - 0 0 90 324,-0.0 11,-2.6 2,-0.0 12,-0.4 -0.649 360.0-147.8 -72.9 144.3 43.4 32.4 -24.6 3 36 A L E -A 12 0A 87 -2,-0.3 2,-0.3 9,-0.3 0, 0.0 -0.901 20.3-162.5-132.3 149.8 42.0 33.9 -21.4 4 37 A I E -A 11 0A 6 7,-2.7 7,-1.6 -2,-0.3 2,-0.3 -0.983 26.4-113.6-124.3 154.1 39.8 33.1 -18.3 5 38 A N E +A 10 0A 36 -2,-0.3 88,-0.3 5,-0.2 2,-0.3 -0.597 32.2 176.2 -91.7 138.2 37.9 35.3 -15.8 6 39 A T E > -A 9 0A 3 3,-1.5 3,-2.0 -2,-0.3 125,-0.4 -0.780 49.4 -96.1-126.3 168.3 38.9 35.2 -12.2 7 40 A V T 3 S+ 0 0 2 84,-2.9 85,-0.1 -2,-0.3 123,-0.1 0.466 127.1 50.3 -62.6 -5.7 37.5 37.4 -9.3 8 41 A R T 3 S- 0 0 69 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.306 125.7 -91.4-109.2 3.8 40.5 39.8 -9.9 9 42 A G E < -A 6 0A 23 -3,-2.0 -3,-1.5 122,-0.1 -1,-0.5 -0.666 69.5 -16.0 117.9-174.1 39.8 40.0 -13.6 10 43 A P E -A 5 0A 91 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.242 55.3-176.2 -72.2 147.0 41.0 38.3 -16.7 11 44 A I E -A 4 0A 15 -7,-1.6 -7,-2.7 79,-0.0 2,-0.3 -0.985 34.1 -99.6-133.3 156.1 44.1 36.1 -16.8 12 45 A P E > -A 3 0A 44 0, 0.0 3,-2.8 0, 0.0 4,-0.4 -0.587 31.9-129.6 -70.1 129.5 45.9 34.2 -19.5 13 46 A V G >> S+ 0 0 21 -11,-2.6 3,-1.5 -2,-0.3 4,-0.5 0.806 107.1 63.1 -41.6 -43.0 44.9 30.4 -19.4 14 47 A S G 34 S+ 0 0 108 -12,-0.4 -1,-0.3 1,-0.3 -11,-0.1 0.504 96.7 57.4 -72.2 -1.5 48.6 29.5 -19.3 15 48 A E G <4 S+ 0 0 105 -3,-2.8 -1,-0.3 1,-0.1 -2,-0.2 0.492 81.4 85.8-102.1 -6.0 49.0 31.3 -15.9 16 49 A A T <4 + 0 0 1 -3,-1.5 47,-0.2 -4,-0.4 -2,-0.2 0.953 66.1 161.8 -60.9 -39.3 46.3 29.2 -14.3 17 50 A G < + 0 0 12 -4,-0.5 2,-0.5 46,-0.1 -1,-0.1 -0.261 55.4 16.0 57.7-151.6 49.1 26.6 -13.5 18 51 A F S S- 0 0 29 43,-0.4 45,-2.3 -3,-0.1 46,-1.8 -0.400 85.1-172.0 -52.7 114.8 48.3 23.9 -10.8 19 52 A T E -b 64 0B 3 298,-2.4 2,-0.6 -2,-0.5 246,-0.3 -0.930 27.9-154.6-127.2 120.5 44.5 24.3 -10.5 20 53 A L E -b 65 0B 0 44,-2.2 46,-2.5 -2,-0.4 246,-0.2 -0.903 17.5-165.9 -85.8 115.5 42.0 22.7 -8.0 21 54 A T E + 0 0 7 -2,-0.6 2,-0.2 244,-0.6 245,-0.1 0.308 69.7 44.7-101.5 8.6 38.8 22.7 -10.0 22 55 A H E S+ 0 0 2 243,-0.2 246,-2.0 198,-0.1 245,-0.6 -0.725 77.8 125.5-146.1 97.4 36.2 22.1 -7.3 23 56 A E E -b 67 0B 0 43,-1.7 45,-2.1 -2,-0.2 2,-0.3 -0.908 39.6-145.1-143.6 173.5 36.7 24.1 -4.1 24 57 A H - 0 0 8 245,-1.5 247,-0.4 -2,-0.3 3,-0.2 -0.979 14.2-163.1-144.0 131.3 34.9 26.5 -1.8 25 58 A I S S- 0 0 0 -2,-0.3 246,-2.3 1,-0.3 247,-0.7 0.945 93.8 -0.2 -69.3 -45.8 36.0 29.5 0.2 26 59 A C E -d 272 0C 11 245,-0.2 2,-0.8 244,-0.2 -1,-0.3 -0.989 61.8-147.2-148.4 129.5 32.8 29.1 2.2 27 60 A G E +d 273 0C 4 245,-3.5 247,-2.3 -2,-0.4 248,-1.1 -0.911 54.0 119.6 -99.5 104.5 29.8 26.7 2.0 28 61 A S - 0 0 2 45,-2.7 2,-0.3 -2,-0.8 47,-0.1 -0.491 58.2 -84.1-138.3-153.9 26.8 28.8 3.0 29 62 A S >> - 0 0 34 45,-0.2 3,-2.4 -2,-0.2 4,-0.6 -0.965 53.6 -78.7-131.0 146.5 23.4 30.1 1.8 30 63 A A T 34 S+ 0 0 45 -2,-0.3 42,-0.1 1,-0.3 46,-0.1 -0.231 117.1 2.5 -36.5 114.4 22.3 33.1 -0.3 31 64 A G T 3> S+ 0 0 51 44,-0.1 4,-2.0 1,-0.1 -1,-0.3 0.365 101.8 109.8 92.7 -6.7 22.4 36.2 2.0 32 65 A F H <> S+ 0 0 42 -3,-2.4 4,-3.0 2,-0.2 -2,-0.1 0.945 70.3 52.1 -72.7 -47.0 23.6 34.3 5.0 33 66 A L H < S+ 0 0 8 -4,-0.6 -1,-0.2 1,-0.2 10,-0.1 0.910 117.1 42.8 -60.1 -31.9 27.2 35.6 5.4 34 67 A R H 4 S+ 0 0 175 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.875 117.8 44.6 -81.0 -32.3 25.7 39.2 5.3 35 68 A A H < S+ 0 0 83 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.783 131.9 17.6 -80.0 -28.0 22.8 38.4 7.7 36 69 A W >< + 0 0 134 -4,-3.0 3,-1.2 -5,-0.1 4,-0.3 -0.455 63.5 157.0-145.9 67.1 24.8 36.4 10.2 37 70 A P G > S+ 0 0 33 0, 0.0 3,-2.3 0, 0.0 5,-0.1 0.909 74.0 65.7 -61.4 -34.4 28.6 37.0 10.0 38 71 A E G > S+ 0 0 125 1,-0.3 3,-2.5 2,-0.2 -5,-0.1 0.615 78.3 80.4 -59.4 -24.9 29.1 35.9 13.6 39 72 A F G < S+ 0 0 62 -3,-1.2 -1,-0.3 1,-0.3 3,-0.1 0.813 104.1 37.8 -47.9 -33.9 28.0 32.4 12.7 40 73 A F G < S- 0 0 30 -3,-2.3 2,-1.4 -4,-0.3 -1,-0.3 0.128 125.6-102.4-100.6 18.7 31.5 32.2 11.5 41 74 A G S < S- 0 0 55 -3,-2.5 2,-0.3 4,-0.1 3,-0.1 -0.555 90.0 -32.0 79.3 -64.1 33.1 34.3 14.3 42 75 A S > - 0 0 47 -2,-1.4 4,-2.6 -5,-0.1 5,-0.2 -0.952 54.5-104.2-169.4 163.9 33.2 37.1 11.8 43 76 A R H > S+ 0 0 76 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.908 124.9 52.2 -50.6 -40.9 33.6 38.0 8.2 44 77 A K H > S+ 0 0 145 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.930 108.4 47.7 -66.0 -50.1 37.1 39.1 9.2 45 78 A A H > S+ 0 0 38 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.896 113.1 50.3 -57.3 -41.2 38.0 35.8 11.0 46 79 A L H X S+ 0 0 6 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.955 109.8 48.2 -62.7 -52.8 36.7 33.9 8.0 47 80 A A H X S+ 0 0 5 -4,-2.5 4,-3.0 -5,-0.2 -2,-0.2 0.910 111.6 51.6 -51.8 -40.0 38.7 35.9 5.4 48 81 A E H X S+ 0 0 90 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.937 110.7 47.9 -72.9 -38.8 41.9 35.5 7.6 49 82 A K H X S+ 0 0 50 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.920 111.8 48.6 -64.6 -45.3 41.4 31.7 7.7 50 83 A A H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.927 112.0 51.0 -53.9 -50.6 40.8 31.5 4.0 51 84 A V H X S+ 0 0 15 -4,-3.0 4,-2.5 -5,-0.2 5,-0.2 0.944 111.2 45.5 -58.0 -42.9 43.9 33.5 3.4 52 85 A R H X S+ 0 0 151 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.939 116.0 48.1 -64.3 -43.8 46.1 31.4 5.7 53 86 A G H X S+ 0 0 18 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.836 112.5 46.8 -68.5 -38.5 44.7 28.2 4.1 54 87 A L H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.842 109.6 53.0 -74.2 -34.1 45.2 29.4 0.5 55 88 A R H X S+ 0 0 139 -4,-2.5 4,-2.9 -5,-0.2 -2,-0.2 0.903 108.1 54.3 -68.2 -36.2 48.8 30.6 1.2 56 89 A H H X S+ 0 0 73 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.938 110.6 42.8 -55.1 -48.9 49.4 27.1 2.5 57 90 A A H <>S+ 0 0 1 -4,-1.6 5,-2.8 2,-0.2 -1,-0.2 0.717 113.6 54.8 -65.6 -30.1 48.1 25.5 -0.8 58 91 A R H ><5S+ 0 0 93 -4,-1.3 3,-1.8 3,-0.2 -2,-0.2 0.925 104.2 50.5 -77.0 -44.2 50.0 28.1 -2.6 59 92 A A H 3<5S+ 0 0 91 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.887 107.9 57.7 -49.2 -42.4 53.4 27.2 -0.9 60 93 A A T 3<5S- 0 0 27 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.412 132.6 -91.5 -70.4 -15.6 52.5 23.6 -1.9 61 94 A G T < 5S+ 0 0 33 -3,-1.8 2,-0.4 1,-0.3 -43,-0.4 0.417 79.6 137.0 124.3 -4.0 52.3 24.6 -5.6 62 95 A V < + 0 0 0 -5,-2.8 -1,-0.3 1,-0.1 -43,-0.2 -0.646 18.3 169.3 -74.1 129.3 48.6 25.5 -6.2 63 96 A Q + 0 0 72 -45,-2.3 27,-2.5 -2,-0.4 2,-0.4 0.776 62.0 29.4-113.4 -22.0 48.1 28.7 -8.3 64 97 A T E -bc 19 90B 0 -46,-1.8 -44,-2.2 25,-0.2 2,-0.4 -0.991 53.4-171.0-135.5 141.8 44.4 28.6 -9.0 65 98 A I E -bc 20 91B 0 25,-2.8 27,-2.1 -2,-0.4 2,-0.6 -0.946 18.9-141.9-121.3 142.6 41.2 27.4 -7.4 66 99 A V E - c 0 92B 0 -46,-2.5 -43,-1.7 -2,-0.4 2,-0.9 -0.965 15.4-150.6 -93.4 118.3 37.9 27.3 -9.0 67 100 A D E -bc 23 93B 2 25,-3.4 27,-0.6 -2,-0.6 -43,-0.2 -0.813 10.5-170.9 -96.2 104.9 35.3 28.2 -6.4 68 101 A V + 0 0 0 -45,-2.1 2,-0.4 -2,-0.9 -1,-0.1 0.032 35.6 135.6 -88.1 23.1 32.2 26.4 -7.5 69 102 A S - 0 0 2 -46,-0.2 25,-0.6 4,-0.1 2,-0.2 -0.637 38.8-161.2 -69.8 121.6 29.8 28.2 -5.0 70 103 A T >>> - 0 0 0 -2,-0.4 5,-2.0 23,-0.1 3,-1.3 -0.434 40.6 -81.1 -88.6 174.3 26.7 29.2 -6.8 71 104 A F G >45S+ 0 0 64 25,-0.7 3,-1.6 1,-0.2 26,-0.1 0.928 132.5 49.3 -34.2 -53.8 24.1 31.8 -5.7 72 105 A D G 345S+ 0 0 2 1,-0.3 -1,-0.2 24,-0.3 -42,-0.2 0.550 101.3 61.0 -81.3 -4.6 22.5 29.2 -3.4 73 106 A I G <45S- 0 0 5 -3,-1.3 -45,-2.7 -44,-0.2 -1,-0.3 0.488 121.1-110.6 -91.3 -4.6 25.8 28.1 -1.8 74 107 A G T <<5 - 0 0 13 -3,-1.6 -45,-0.2 -4,-0.6 -3,-0.2 0.747 42.5-164.1 89.9 22.4 26.0 31.7 -0.7 75 108 A R < - 0 0 11 -5,-2.0 2,-0.6 -47,-0.1 -1,-0.2 -0.180 5.2-163.8 -38.8 115.6 28.8 32.7 -3.0 76 109 A D > - 0 0 16 1,-0.1 4,-1.7 -50,-0.1 3,-0.3 -0.903 6.3-174.3-108.0 105.5 30.2 36.1 -1.8 77 110 A V H > S+ 0 0 0 -2,-0.6 4,-3.0 1,-0.3 5,-0.2 0.880 82.1 58.5 -79.5 -26.4 32.3 37.3 -4.7 78 111 A R H > S+ 0 0 130 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.908 106.5 48.4 -58.1 -48.6 33.6 40.3 -2.7 79 112 A L H > S+ 0 0 2 -3,-0.3 4,-2.9 2,-0.2 5,-0.3 0.870 110.5 52.3 -61.6 -39.5 35.1 37.9 -0.2 80 113 A L H X S+ 0 0 3 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.949 108.9 49.1 -64.1 -46.8 36.7 35.8 -3.0 81 114 A A H X S+ 0 0 14 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.963 113.4 49.4 -54.3 -41.1 38.3 39.0 -4.5 82 115 A E H X S+ 0 0 98 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.914 114.2 39.6 -74.3 -43.5 39.6 39.8 -1.1 83 116 A V H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 5,-0.3 0.927 112.6 59.6 -66.7 -39.8 41.1 36.4 -0.1 84 117 A S H X>S+ 0 0 0 -4,-2.6 5,-1.4 -5,-0.3 4,-0.9 0.926 110.3 41.1 -51.4 -47.6 42.4 36.0 -3.7 85 118 A R H <5S+ 0 0 151 -4,-2.4 3,-0.3 -5,-0.2 -1,-0.2 0.899 114.7 50.3 -65.5 -50.4 44.5 39.3 -3.4 86 119 A A H <5S+ 0 0 44 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.834 121.1 33.8 -61.2 -32.7 45.7 38.6 0.1 87 120 A A H <5S- 0 0 4 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.437 100.6-129.4-101.8 -10.6 46.9 35.1 -0.7 88 121 A D T <5 + 0 0 88 -4,-0.9 2,-0.4 -3,-0.3 -3,-0.2 0.956 63.9 129.9 57.8 50.2 48.0 35.7 -4.3 89 122 A V < - 0 0 1 -5,-1.4 -25,-0.2 -6,-0.2 -1,-0.2 -0.994 60.7-116.6-133.4 133.2 46.0 32.7 -5.6 90 123 A H E -c 64 0B 31 -27,-2.5 -25,-2.8 -2,-0.4 2,-0.4 -0.416 26.3-164.6 -70.0 138.8 43.7 32.9 -8.6 91 124 A I E -c 65 0B 0 -27,-0.2 -84,-2.9 -2,-0.1 2,-0.4 -0.993 5.0-158.6-128.8 112.1 40.0 32.2 -7.8 92 125 A V E -c 66 0B 1 -27,-2.1 -25,-3.4 -2,-0.4 2,-0.2 -0.821 20.9-143.0 -86.0 125.5 37.6 31.5 -10.7 93 126 A A E -c 67 0B 0 -2,-0.4 40,-3.4 38,-0.4 41,-1.1 -0.687 9.9-130.8 -93.6 167.7 34.0 32.1 -9.6 94 127 A A E -e 134 0D 0 -25,-0.6 41,-0.2 -27,-0.6 2,-0.2 -0.724 15.3-170.7-119.1 150.6 30.8 30.2 -10.5 95 128 A T E +e 135 0D 0 39,-2.5 41,-3.8 -2,-0.3 2,-0.2 -0.470 50.2 73.6-113.9-168.0 27.3 30.7 -11.8 96 129 A G E S-e 136 0D 0 39,-0.2 -25,-0.7 -2,-0.2 2,-0.4 -0.503 79.2 -76.2 99.5-168.4 24.6 28.1 -11.9 97 130 A L - 0 0 1 39,-1.3 41,-0.2 -2,-0.2 57,-0.1 -0.975 27.0-156.0-140.2 138.4 22.6 26.5 -9.1 98 131 A W - 0 0 38 -2,-0.4 40,-0.2 39,-0.1 -27,-0.0 0.245 51.9 -78.3 -83.9-159.1 23.4 23.9 -6.5 99 132 A F S S+ 0 0 82 1,-0.2 41,-0.0 38,-0.1 48,-0.0 0.398 117.2 69.2 -99.6 16.4 20.6 21.9 -4.8 100 133 A D + 0 0 87 2,-0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.180 64.3 159.4-115.8 42.2 19.3 24.5 -2.3 101 134 A P - 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