==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-FEB-13 4J5N . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR M.M.MEIER,C.RAJENDRAN,C.MALISI,N.G.FOX,C.XU,S.SCHLEE,D.P.BAR . 322 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12930.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 2 0.6 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 . 18 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 3.7 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 2 0 0 1 3 1 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 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 2 A T 0 0 116 0, 0.0 2,-0.4 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 159.8 -5.1 -22.4 7.0 2 3 A A E -A 9 0A 1 7,-3.2 7,-2.5 320,-0.2 2,-0.9 -0.812 360.0-134.6 -95.7 136.8 -1.9 -21.6 9.1 3 4 A Q E +A 8 0A 34 -2,-0.4 88,-0.4 318,-0.3 5,-0.2 -0.828 32.9 175.6 -98.5 102.7 -2.4 -20.2 12.5 4 5 A T E > -A 7 0A 1 3,-2.3 3,-0.7 -2,-0.9 133,-0.4 -0.411 47.7 -98.0 -96.6 178.4 0.0 -17.2 13.0 5 6 A V T 3 S+ 0 0 4 84,-2.6 85,-0.1 1,-0.2 74,-0.1 0.616 127.2 44.6 -72.8 -13.2 0.5 -14.7 15.8 6 7 A T T 3 S- 0 0 70 1,-0.4 -1,-0.2 83,-0.2 2,-0.2 0.418 126.3 -90.1-105.8 -6.5 -1.7 -12.2 13.9 7 8 A G E < -A 4 0A 23 -3,-0.7 -3,-2.3 130,-0.1 -1,-0.4 -0.787 68.5 -15.0 130.0-172.2 -4.3 -14.8 12.9 8 9 A A E -A 3 0A 65 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.474 56.1-174.6 -71.6 131.7 -5.3 -17.4 10.3 9 10 A V E -A 2 0A 21 -7,-2.5 -7,-3.2 -2,-0.2 5,-0.1 -0.987 27.1-107.5-129.1 141.5 -3.4 -17.1 7.0 10 11 A A > - 0 0 45 -2,-0.4 3,-1.2 -9,-0.2 4,-0.2 -0.295 25.1-119.4 -67.8 150.4 -4.1 -19.1 3.7 11 12 A A G > S+ 0 0 33 311,-0.4 3,-0.9 1,-0.3 4,-0.4 0.831 115.0 53.6 -57.7 -36.7 -1.6 -21.8 2.6 12 13 A A G 3 S+ 0 0 87 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.612 104.0 58.0 -74.9 -15.3 -0.9 -19.9 -0.7 13 14 A Q G < S+ 0 0 118 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.368 83.8 79.9 -98.5 3.7 -0.1 -16.7 1.3 14 15 A L < + 0 0 0 -3,-0.9 47,-0.3 -4,-0.2 74,-0.2 0.887 69.3 172.8 -75.2 -39.7 2.8 -18.2 3.4 15 16 A G + 0 0 13 -4,-0.4 2,-0.2 -3,-0.1 -1,-0.1 -0.336 53.6 3.8 65.7-147.3 5.3 -17.8 0.5 16 17 A A E S-b 60 0B 23 43,-0.7 46,-1.7 301,-0.1 45,-1.4 -0.527 81.9-170.4 -72.1 130.8 8.9 -18.6 1.2 17 18 A T E -b 62 0B 5 296,-2.1 243,-0.2 -2,-0.2 46,-0.2 -0.946 31.6-144.9-130.7 148.4 9.3 -19.8 4.8 18 19 A L E -b 63 0B 3 44,-1.6 46,-2.7 -2,-0.3 3,-0.2 -0.960 21.9-159.3-108.0 103.6 12.0 -20.6 7.3 19 20 A P E S+ 0 0 2 0, 0.0 2,-0.2 0, 0.0 242,-0.1 0.496 73.8 32.0 -64.8 -8.6 10.5 -23.6 9.2 20 21 A H E S+ 0 0 0 240,-0.1 243,-1.9 45,-0.1 242,-0.5 -0.725 74.5 126.3-156.7 99.4 12.6 -23.3 12.4 21 22 A E E -b 65 0B 0 43,-2.0 45,-2.1 -2,-0.2 2,-0.4 -0.889 43.5-133.3-144.0 168.7 14.0 -20.0 13.8 22 23 A H E -d 265 0C 2 242,-1.9 244,-2.2 -2,-0.3 245,-0.3 -0.936 11.2-173.9-133.5 111.2 13.8 -18.2 17.2 23 24 A V E S+ 0 0 0 -2,-0.4 244,-1.3 1,-0.3 2,-0.3 0.978 90.0 7.5 -63.3 -53.6 13.0 -14.5 17.4 24 25 A I E S+d 267 0C 1 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.957 77.2 174.5-127.5 143.5 13.8 -14.6 21.1 25 26 A F E -d 268 0C 8 242,-1.5 244,-2.6 -2,-0.3 2,-0.4 -0.963 10.3-179.8-151.1 138.3 15.3 -17.6 23.0 26 27 A G - 0 0 0 45,-2.5 47,-0.1 -2,-0.3 244,-0.1 -0.998 29.2-127.3-138.7 127.1 16.6 -18.2 26.5 27 28 A L > - 0 0 104 -2,-0.4 3,-1.8 242,-0.3 44,-0.1 -0.542 53.6 -78.2 -72.6 136.7 18.0 -21.5 27.7 28 29 A P T 3 S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 43,-0.1 -0.157 122.6 39.0 -40.7 119.4 16.2 -22.7 30.9 29 30 A G T > S+ 0 0 58 -3,-0.1 3,-1.6 72,-0.1 4,-0.4 0.114 78.0 112.4 121.0 -14.3 17.5 -20.7 33.9 30 31 A Y G X S+ 0 0 70 -3,-1.8 3,-1.3 1,-0.3 7,-0.1 0.806 72.1 60.6 -54.0 -38.2 17.8 -17.4 32.1 31 32 A A G > S+ 0 0 64 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.699 96.5 61.6 -66.5 -20.3 14.9 -15.9 34.2 32 33 A G G < S+ 0 0 72 -3,-1.6 3,-0.3 1,-0.2 -1,-0.3 0.667 99.9 53.9 -79.8 -16.5 17.1 -16.6 37.3 33 34 A D G <> S+ 0 0 54 -3,-1.3 4,-1.8 -4,-0.4 -1,-0.2 -0.077 70.8 124.9-106.4 29.6 19.7 -14.2 36.0 34 35 A V T <4 + 0 0 89 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.777 62.6 63.5 -61.6 -29.0 17.2 -11.3 35.5 35 36 A T T 4 S+ 0 0 126 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.959 119.6 20.2 -63.3 -52.4 19.3 -8.9 37.7 36 37 A L T 4 S+ 0 0 115 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.564 133.2 44.5 -95.1 -10.1 22.4 -8.7 35.5 37 38 A G S < S+ 0 0 6 -4,-1.8 233,-0.4 -7,-0.1 -1,-0.2 -0.461 77.5 166.7-130.1 62.7 20.6 -9.9 32.3 38 39 A P - 0 0 86 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 -0.224 43.0-102.1 -75.4 167.5 17.3 -8.1 32.1 39 40 A F - 0 0 63 230,-0.1 2,-1.2 -5,-0.1 3,-0.1 -0.825 25.5-157.7 -92.6 113.6 15.1 -8.0 29.0 40 41 A D > - 0 0 99 -2,-0.7 4,-2.0 1,-0.2 5,-0.2 -0.789 10.7-172.8 -91.5 92.4 15.4 -4.7 27.2 41 42 A H H > S+ 0 0 75 -2,-1.2 4,-2.7 1,-0.2 -1,-0.2 0.883 79.9 50.2 -54.4 -45.8 12.1 -4.7 25.3 42 43 A A H > S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.903 113.9 43.7 -63.3 -43.9 12.9 -1.6 23.2 43 44 A A H > S+ 0 0 47 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.775 114.7 50.9 -72.4 -29.3 16.3 -2.9 22.1 44 45 A A H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.906 110.6 48.1 -73.3 -43.4 14.8 -6.4 21.4 45 46 A L H X S+ 0 0 46 -4,-2.7 4,-2.2 2,-0.2 5,-0.2 0.913 112.5 50.0 -62.9 -41.6 12.0 -4.9 19.4 46 47 A A H X S+ 0 0 59 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.925 114.4 42.9 -63.6 -47.1 14.4 -2.8 17.4 47 48 A S H X S+ 0 0 41 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.911 116.1 47.3 -67.1 -44.5 16.8 -5.7 16.6 48 49 A C H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.844 111.4 49.8 -68.4 -36.2 14.1 -8.2 15.8 49 50 A T H X S+ 0 0 13 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.836 109.6 52.9 -71.7 -31.5 12.1 -5.8 13.5 50 51 A E H X S+ 0 0 131 -4,-1.5 4,-1.7 -5,-0.2 -2,-0.2 0.909 111.6 45.0 -68.2 -43.9 15.4 -5.0 11.6 51 52 A T H X S+ 0 0 28 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.905 112.2 53.2 -66.8 -39.9 16.0 -8.7 11.0 52 53 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.876 109.5 47.4 -63.0 -40.1 12.4 -9.2 10.0 53 54 A R H X S+ 0 0 134 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.858 109.2 54.6 -70.8 -33.1 12.6 -6.5 7.4 54 55 A A H X S+ 0 0 25 -4,-1.7 4,-0.8 2,-0.2 -2,-0.2 0.867 108.9 48.7 -67.5 -35.7 15.8 -7.9 6.1 55 56 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.1 1,-0.2 3,-0.6 0.894 108.2 52.8 -70.2 -40.8 14.0 -11.3 5.6 56 57 A L H 3<5S+ 0 0 57 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.767 104.3 57.7 -65.8 -25.9 11.1 -9.6 3.8 57 58 A A H 3<5S+ 0 0 81 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.783 103.6 53.0 -73.9 -28.4 13.7 -8.0 1.5 58 59 A R T <<5S- 0 0 90 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.526 125.1-103.3 -83.0 -9.6 14.9 -11.6 0.6 59 60 A G T 5S+ 0 0 39 -3,-0.5 -43,-0.7 -4,-0.4 2,-0.7 0.405 77.2 139.4 99.0 -0.2 11.4 -12.6 -0.3 60 61 A I E < +b 16 0B 9 -5,-2.1 -1,-0.3 1,-0.2 -43,-0.2 -0.706 20.2 170.6 -81.4 111.7 10.8 -14.6 3.0 61 62 A Q E + 0 0 92 -45,-1.4 27,-2.7 -2,-0.7 2,-0.3 0.579 58.6 44.2 -98.2 -14.1 7.3 -13.9 4.1 62 63 A T E -bc 17 88B 0 -46,-1.7 -44,-1.6 25,-0.2 2,-0.4 -0.988 52.6-174.1-140.6 142.6 6.9 -16.4 6.9 63 64 A V E -bc 18 89B 0 25,-2.4 27,-2.1 -2,-0.3 2,-0.8 -1.000 17.9-145.6-132.1 130.1 9.0 -17.6 9.9 64 65 A V E - c 0 90B 0 -46,-2.7 -43,-2.0 -2,-0.4 2,-0.8 -0.899 16.4-148.4 -98.8 110.8 8.0 -20.5 12.1 65 66 A D E -b 21 0B 1 25,-3.3 27,-0.3 -2,-0.8 -43,-0.2 -0.735 11.9-170.5 -82.7 112.8 9.3 -19.7 15.6 66 67 A A + 0 0 0 -45,-2.1 -44,-0.1 -2,-0.8 -1,-0.1 0.242 30.3 144.2 -90.2 12.0 10.1 -23.0 17.2 67 68 A T - 0 0 0 -46,-0.3 25,-0.4 -43,-0.1 75,-0.1 -0.344 45.2-132.2 -61.3 117.1 10.6 -21.7 20.8 68 69 A P > > - 0 0 0 0, 0.0 3,-2.1 0, 0.0 5,-0.9 -0.290 23.5-107.4 -67.6 155.4 9.4 -24.1 23.5 69 70 A N T 3 5S+ 0 0 33 25,-3.1 3,-0.4 1,-0.3 26,-0.2 0.724 120.7 45.1 -52.0 -32.3 7.2 -22.9 26.4 70 71 A N T 3 5S+ 0 0 22 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.271 100.5 71.7 -98.7 7.6 10.2 -23.3 28.9 71 72 A C T < 5S- 0 0 0 -3,-2.1 -45,-2.5 -43,-0.1 -1,-0.2 -0.026 124.7 -75.3-115.0 30.5 12.7 -21.6 26.6 72 73 A G T 5 + 0 0 3 -3,-0.4 -3,-0.1 -47,-0.2 -2,-0.1 0.673 66.3 176.8 88.1 20.2 11.6 -18.0 26.7 73 74 A R < + 0 0 42 -5,-0.9 -1,-0.2 -47,-0.1 -48,-0.1 -0.294 5.2 176.3 -59.1 133.1 8.5 -18.2 24.5 74 75 A N > - 0 0 53 -50,-0.1 4,-1.7 1,-0.1 3,-0.4 -0.706 10.9-179.8-144.9 88.5 6.7 -14.8 24.3 75 76 A P H > S+ 0 0 13 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.809 83.9 56.9 -57.8 -35.7 3.7 -14.9 21.8 76 77 A A H > S+ 0 0 35 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.865 107.1 48.0 -66.1 -38.8 2.9 -11.2 22.5 77 78 A F H > S+ 0 0 2 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.878 109.2 52.8 -69.4 -41.0 6.4 -10.1 21.5 78 79 A L H X S+ 0 0 1 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.840 107.9 53.0 -63.1 -32.9 6.2 -12.2 18.3 79 80 A R H X S+ 0 0 88 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.864 107.2 51.2 -69.5 -37.8 2.9 -10.4 17.5 80 81 A E H X S+ 0 0 72 -4,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.918 111.0 47.1 -65.5 -44.1 4.6 -7.0 18.0 81 82 A V H X S+ 0 0 0 -4,-2.1 4,-1.2 1,-0.2 6,-0.4 0.870 115.7 46.9 -64.8 -37.8 7.4 -7.9 15.6 82 83 A S H X S+ 0 0 4 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.910 112.4 47.3 -71.1 -46.0 4.8 -9.3 13.1 83 84 A E H < S+ 0 0 132 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.767 112.4 51.1 -67.9 -27.8 2.5 -6.2 13.3 84 85 A A H < S+ 0 0 64 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.798 126.2 20.6 -80.6 -30.0 5.4 -3.8 12.9 85 86 A T H < S- 0 0 25 -4,-1.2 -2,-0.2 2,-0.2 -3,-0.2 0.697 94.1-120.0-111.9 -30.1 6.9 -5.4 9.8 86 87 A G < + 0 0 53 -4,-2.9 2,-0.3 1,-0.4 -4,-0.1 0.343 63.6 141.5 100.5 -6.1 4.3 -7.5 8.1 87 88 A L - 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