==== 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 05-FEB-13 4J35 . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR R.STERNER,F.RAUSHEL,M.MEIER,C.RAJENDRAN,C.MALISI,N.FOX,S.SCH . 322 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12871.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.9 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 . 17 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 32.6 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 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 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 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 2 A T 0 0 108 0, 0.0 2,-0.4 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 166.1 4.7 21.8 6.9 2 3 A A E -A 9 0A 1 7,-2.8 7,-2.1 5,-0.1 2,-0.9 -0.876 360.0-131.7-100.8 138.0 1.7 21.2 9.1 3 4 A Q E +A 8 0A 34 -2,-0.4 88,-0.4 318,-0.3 5,-0.2 -0.797 34.6 178.2 -89.8 108.2 2.2 19.8 12.6 4 5 A T E > -A 7 0A 1 3,-1.7 3,-1.7 -2,-0.9 133,-0.4 -0.508 46.2-100.9-101.6 173.8 -0.2 16.9 13.0 5 6 A V T 3 S+ 0 0 4 84,-2.7 85,-0.1 1,-0.3 3,-0.1 0.609 125.0 48.9 -74.3 -10.1 -0.6 14.5 15.9 6 7 A T T 3 S- 0 0 64 1,-0.4 -1,-0.3 83,-0.3 2,-0.2 0.186 127.1 -81.9-107.5 14.8 1.4 11.9 14.0 7 8 A G E < S-A 4 0A 26 -3,-1.7 -3,-1.7 130,-0.1 -1,-0.4 -0.524 71.4 -27.2 114.6 178.7 4.2 14.3 13.0 8 9 A A E -A 3 0A 61 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.356 56.0-165.8 -72.0 147.7 5.0 16.9 10.4 9 10 A V E -A 2 0A 16 -7,-2.1 -7,-2.8 -2,-0.1 5,-0.1 -0.997 24.7-106.2-139.5 136.2 3.2 16.7 7.0 10 11 A A > - 0 0 49 -2,-0.4 3,-2.2 -9,-0.2 4,-0.4 -0.326 27.7-122.5 -63.6 139.2 3.9 18.4 3.7 11 12 A A G > S+ 0 0 33 1,-0.3 3,-1.3 2,-0.2 4,-0.4 0.863 113.9 54.9 -45.1 -42.0 1.5 21.2 2.7 12 13 A A G 3 S+ 0 0 89 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.646 102.4 58.8 -72.8 -12.7 0.7 19.3 -0.5 13 14 A Q G < S+ 0 0 109 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.403 82.8 82.2 -93.6 1.5 -0.2 16.2 1.5 14 15 A L < + 0 0 1 -3,-1.3 47,-0.3 -4,-0.4 74,-0.2 0.897 69.7 174.7 -70.7 -37.6 -3.0 17.8 3.5 15 16 A G - 0 0 11 -4,-0.4 2,-0.2 -3,-0.2 -1,-0.1 -0.195 51.9 -0.1 61.7-158.7 -5.5 17.4 0.7 16 17 A A E S-b 60 0B 19 43,-0.6 45,-1.9 301,-0.1 46,-1.5 -0.452 83.3-163.7 -63.0 131.3 -9.2 18.3 1.2 17 18 A T E -b 62 0B 4 296,-2.5 243,-0.3 44,-0.2 46,-0.2 -0.923 30.7-150.9-129.2 139.4 -9.5 19.6 4.8 18 19 A L E -b 63 0B 4 44,-1.9 46,-2.8 -2,-0.4 3,-0.2 -0.961 22.0-164.8-101.0 113.0 -12.2 20.2 7.4 19 20 A P E + 0 0 2 0, 0.0 2,-0.2 0, 0.0 242,-0.1 0.417 68.4 36.3 -88.3 4.3 -10.6 23.1 9.3 20 21 A H E S+ 0 0 0 240,-0.2 243,-2.1 45,-0.1 242,-0.4 -0.642 73.4 124.0-159.1 101.3 -12.8 23.1 12.5 21 22 A E E -b 65 0B 0 43,-2.0 45,-2.2 242,-0.2 2,-0.4 -0.897 47.2-130.2-147.7 170.7 -14.2 20.0 14.0 22 23 A H E -d 265 0C 2 242,-2.1 244,-2.5 -2,-0.3 245,-0.4 -0.919 11.2-173.3-132.7 103.0 -14.2 18.2 17.4 23 24 A V E S+ 0 0 0 -2,-0.4 244,-0.6 1,-0.2 2,-0.3 0.969 88.2 3.9 -60.1 -53.3 -13.3 14.4 17.5 24 25 A I E S-d 267 0C 4 242,-0.2 2,-0.3 241,-0.1 -1,-0.2 -0.944 79.2-179.3-124.6 155.2 -14.2 14.4 21.2 25 26 A F E -d 268 0C 13 242,-1.5 244,-2.9 -2,-0.3 2,-0.4 -0.945 12.0-179.1-156.0 135.4 -15.6 17.3 23.2 26 27 A G - 0 0 0 45,-2.0 47,-0.1 -2,-0.3 244,-0.1 -0.998 28.4-126.6-133.3 130.3 -16.7 18.1 26.7 27 28 A L > - 0 0 89 -2,-0.4 3,-2.4 242,-0.3 4,-0.2 -0.525 53.4 -81.7 -66.4 140.3 -18.2 21.3 28.0 28 29 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 43,-0.1 -0.196 122.9 38.7 -49.5 125.7 -16.2 22.5 31.0 29 30 A G T >> S+ 0 0 59 -3,-0.1 3,-1.6 72,-0.1 4,-0.5 0.028 78.8 109.7 118.1 -22.5 -17.5 20.6 34.0 30 31 A Y G X4 S+ 0 0 79 -3,-2.4 3,-1.4 1,-0.3 7,-0.1 0.834 73.8 60.5 -54.6 -36.0 -18.0 17.3 32.2 31 32 A A G >4 S+ 0 0 60 1,-0.3 3,-1.2 -4,-0.2 -1,-0.3 0.793 95.3 61.4 -66.1 -24.9 -15.0 15.9 34.2 32 33 A G G <4 S+ 0 0 73 -3,-1.6 3,-0.3 1,-0.3 -1,-0.3 0.696 97.9 59.4 -74.4 -14.4 -16.9 16.5 37.4 33 34 A D G - 0 0 92 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 -0.807 15.1-175.4 -98.5 93.0 -15.7 4.9 27.3 41 42 A H H > S+ 0 0 75 -2,-1.1 4,-2.6 1,-0.2 5,-0.2 0.889 77.3 46.9 -62.8 -43.9 -12.5 4.6 25.4 42 43 A A H > S+ 0 0 70 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.916 114.5 47.2 -64.6 -44.5 -13.3 1.6 23.3 43 44 A A H > S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.874 114.4 47.5 -65.2 -38.6 -16.7 2.9 22.3 44 45 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.914 111.1 50.2 -68.2 -46.8 -15.2 6.3 21.4 45 46 A L H X S+ 0 0 44 -4,-2.6 4,-2.2 -5,-0.2 5,-0.2 0.916 112.6 47.8 -58.0 -44.1 -12.4 4.8 19.4 46 47 A A H X S+ 0 0 58 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.943 115.2 43.8 -62.5 -48.1 -14.8 2.7 17.5 47 48 A S H X S+ 0 0 52 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.925 115.8 47.0 -65.6 -45.0 -17.2 5.6 16.7 48 49 A C H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.869 112.7 48.6 -67.5 -39.2 -14.4 8.1 15.8 49 50 A T H X S+ 0 0 21 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.841 109.1 54.2 -68.1 -36.1 -12.5 5.7 13.5 50 51 A E H X S+ 0 0 137 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.943 111.7 45.2 -58.2 -46.8 -15.8 4.8 11.8 51 52 A T H X S+ 0 0 32 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.920 110.2 53.6 -67.6 -42.1 -16.3 8.6 11.2 52 53 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.891 107.8 51.6 -58.5 -40.5 -12.7 9.0 10.0 53 54 A R H X S+ 0 0 124 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.898 106.5 52.9 -64.8 -39.4 -13.3 6.2 7.5 54 55 A A H X S+ 0 0 25 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.843 110.6 48.7 -62.6 -33.8 -16.4 7.9 6.2 55 56 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.0 2,-0.2 3,-1.3 0.945 108.6 51.0 -72.2 -47.6 -14.4 11.1 5.7 56 57 A L H ><5S+ 0 0 54 -4,-2.6 3,-1.8 1,-0.3 -2,-0.2 0.898 104.9 59.3 -55.7 -38.0 -11.6 9.4 3.9 57 58 A A H 3<5S+ 0 0 81 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.798 104.7 51.0 -59.4 -25.6 -14.2 7.8 1.6 58 59 A R T <<5S- 0 0 91 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.398 126.4 -99.4 -98.0 8.6 -15.2 11.2 0.6 59 60 A G T < 5S+ 0 0 38 -3,-1.8 -43,-0.6 1,-0.3 2,-0.6 0.371 77.2 141.1 91.8 -4.1 -11.7 12.4 -0.2 60 61 A I E < +b 16 0B 12 -5,-2.0 -1,-0.3 -6,-0.2 -43,-0.2 -0.610 18.3 169.2 -73.1 117.3 -11.2 14.2 3.1 61 62 A Q E + 0 0 84 -45,-1.9 27,-2.4 -2,-0.6 2,-0.3 0.590 58.4 36.4-105.8 -13.2 -7.6 13.6 4.2 62 63 A T E -bc 17 88B 1 -46,-1.5 -44,-1.9 25,-0.2 2,-0.4 -1.000 53.6-170.6-143.3 142.6 -7.2 16.1 7.1 63 64 A V E -bc 18 89B 0 25,-2.4 27,-2.2 -2,-0.3 2,-0.7 -0.991 18.6-141.2-125.9 139.3 -9.3 17.5 9.9 64 65 A V E - c 0 90B 0 -46,-2.8 -43,-2.0 -2,-0.4 2,-0.7 -0.900 16.9-149.1 -97.1 110.7 -8.3 20.4 12.2 65 66 A D E -b 21 0B 1 25,-3.0 27,-0.3 -2,-0.7 -43,-0.2 -0.766 13.0-172.6 -82.4 119.3 -9.4 19.5 15.7 66 67 A A + 0 0 0 -45,-2.2 -44,-0.1 -2,-0.7 -1,-0.1 0.218 30.3 141.2 -99.3 12.5 -10.3 22.9 17.4 67 68 A T - 0 0 1 -46,-0.3 25,-0.4 -43,-0.1 27,-0.1 -0.381 47.5-130.5 -66.9 120.8 -10.9 21.6 20.9 68 69 A P > > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 5,-1.1 -0.196 24.0-104.0 -68.0 162.4 -9.5 23.9 23.6 69 70 A N T 3 5S+ 0 0 32 25,-3.5 3,-0.4 1,-0.3 26,-0.2 0.766 120.8 45.7 -54.5 -32.1 -7.3 22.7 26.5 70 71 A N T 3 5S+ 0 0 22 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.217 99.5 70.3-102.2 14.1 -10.2 23.0 28.9 71 72 A C T < 5S- 0 0 0 -3,-1.9 -45,-2.0 -43,-0.1 -1,-0.2 -0.106 124.1 -76.3-122.4 34.7 -12.9 21.3 26.8 72 73 A G T 5 + 0 0 7 -3,-0.4 -3,-0.1 1,-0.2 -2,-0.1 0.587 65.1 176.6 92.3 9.3 -11.6 17.7 26.8 73 74 A R < + 0 0 41 -5,-1.1 -1,-0.2 -47,-0.1 -48,-0.1 -0.219 2.8 179.8 -53.2 134.5 -8.7 17.9 24.4 74 75 A N >> - 0 0 57 1,-0.1 4,-2.4 -50,-0.1 3,-0.5 -0.706 12.8-180.0-145.7 82.0 -6.9 14.6 24.2 75 76 A P H 3> S+ 0 0 13 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.830 83.5 54.7 -57.7 -39.5 -4.0 14.5 21.8 76 77 A A H 3> S+ 0 0 36 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.858 109.7 48.0 -65.1 -36.4 -3.1 10.8 22.5 77 78 A F H <> S+ 0 0 1 -3,-0.5 4,-2.3 2,-0.2 5,-0.2 0.943 110.0 52.1 -66.6 -46.7 -6.6 9.8 21.6 78 79 A L H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.894 108.5 52.1 -55.6 -38.8 -6.5 11.9 18.5 79 80 A R H X S+ 0 0 84 -4,-2.2 4,-3.0 1,-0.2 5,-0.3 0.906 106.9 52.8 -64.4 -39.0 -3.2 10.1 17.6 80 81 A E H X S+ 0 0 70 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.909 110.6 47.1 -59.3 -44.4 -4.9 6.7 18.1 81 82 A V H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 6,-0.4 0.913 114.8 46.8 -65.1 -43.8 -7.7 7.7 15.7 82 83 A S H X S+ 0 0 5 -4,-2.3 4,-2.9 -5,-0.2 3,-0.3 0.916 113.1 47.5 -62.8 -47.2 -5.2 9.0 13.1 83 84 A E H < S+ 0 0 134 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.769 111.7 52.3 -68.3 -26.0 -2.9 5.9 13.3 84 85 A A H < S+ 0 0 51 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.803 126.7 18.4 -78.6 -27.0 -5.9 3.6 13.0 85 86 A T H < S- 0 0 18 -4,-1.2 -2,-0.2 -3,-0.3 -3,-0.2 0.647 94.0-117.9-120.3 -22.7 -7.4 5.2 9.9 86 87 A G < + 0 0 52 -4,-2.9 2,-0.3 1,-0.3 -4,-0.1 0.384 64.7 142.4 88.6 -2.8 -4.7 7.3 8.1 87 88 A L - 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