==== 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 04-FEB-13 4J2M . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR C.RAJENDRAN,M.MEIER,S.REINHARD . 323 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 10.5 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 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 3.4 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 1 1 0 2 3 0 1 1 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 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 1 A M 0 0 109 0, 0.0 10,-0.1 0, 0.0 319,-0.0 0.000 360.0 360.0 360.0 -96.3 -24.6 -7.9 -28.1 2 2 A T - 0 0 68 7,-0.1 2,-0.4 1,-0.1 9,-0.2 0.642 360.0-123.0 43.4 134.3 -21.3 -6.5 -27.1 3 3 A A E -A 10 0A 2 7,-3.1 7,-2.2 5,-0.1 2,-0.9 -0.843 18.2-131.5 -91.5 141.2 -19.2 -9.0 -25.1 4 4 A Q E +A 9 0A 37 -2,-0.4 88,-0.4 318,-0.3 5,-0.2 -0.846 33.9 177.6 -96.5 106.9 -18.3 -7.8 -21.6 5 5 A T E > -A 8 0A 1 3,-2.3 3,-1.3 -2,-0.9 133,-0.4 -0.528 46.6-100.7 -99.9 172.9 -14.5 -8.5 -21.2 6 6 A V T 3 S+ 0 0 4 84,-2.8 85,-0.1 1,-0.3 74,-0.1 0.616 126.8 45.1 -73.2 -8.6 -12.3 -7.6 -18.3 7 7 A T T 3 S- 0 0 70 1,-0.4 -1,-0.3 83,-0.3 2,-0.2 0.383 126.9 -84.8-108.3 -1.8 -11.1 -4.6 -20.2 8 8 A G E < -A 5 0A 22 -3,-1.3 -3,-2.3 130,-0.1 -1,-0.4 -0.762 65.8 -24.8 132.2-173.7 -14.6 -3.6 -21.4 9 9 A A E -A 4 0A 59 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.483 52.6-177.1 -74.0 138.0 -17.2 -4.1 -24.0 10 10 A V E -A 3 0A 21 -7,-2.2 -7,-3.1 -2,-0.2 5,-0.1 -0.998 29.8-104.9-134.2 144.2 -16.2 -5.4 -27.4 11 11 A A > - 0 0 51 -2,-0.3 3,-1.9 -9,-0.2 4,-0.3 -0.289 28.6-116.3 -63.6 149.3 -18.3 -6.0 -30.5 12 12 A A G > S+ 0 0 27 1,-0.3 3,-1.2 2,-0.2 4,-0.4 0.823 116.2 57.0 -49.7 -37.4 -19.2 -9.6 -31.5 13 13 A A G 3 S+ 0 0 84 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.625 101.6 57.6 -76.4 -11.9 -17.3 -9.2 -34.7 14 14 A Q G < S+ 0 0 109 -3,-1.9 -1,-0.2 1,-0.1 -2,-0.2 0.416 83.6 82.4 -93.8 -1.1 -14.1 -8.3 -32.7 15 15 A L < + 0 0 2 -3,-1.2 47,-0.3 -4,-0.3 74,-0.2 0.904 69.4 174.8 -71.2 -36.8 -14.1 -11.5 -30.7 16 16 A G - 0 0 13 -4,-0.4 2,-0.2 -3,-0.1 -1,-0.1 -0.228 52.0 -1.3 61.2-158.0 -12.4 -13.5 -33.4 17 17 A A E S-b 61 0B 22 43,-0.6 45,-2.2 301,-0.1 46,-1.5 -0.471 83.0-165.4 -69.2 132.3 -11.3 -17.1 -32.9 18 18 A T E -b 63 0B 7 296,-2.2 243,-0.3 -2,-0.2 46,-0.2 -0.943 32.0-148.9-129.2 142.5 -12.2 -18.0 -29.3 19 19 A L E -b 64 0B 5 44,-2.0 46,-2.8 -2,-0.4 3,-0.2 -0.956 23.0-165.2-104.0 112.7 -11.4 -20.6 -26.7 20 20 A P E + 0 0 2 0, 0.0 2,-0.2 0, 0.0 242,-0.1 0.420 68.6 36.1 -88.0 1.1 -14.6 -20.7 -24.8 21 21 A H E S+ 0 0 0 240,-0.2 243,-2.0 45,-0.0 242,-0.5 -0.672 74.5 123.2-155.5 97.9 -13.6 -22.6 -21.6 22 22 A E E -b 66 0B 0 43,-2.1 45,-2.0 242,-0.2 2,-0.5 -0.916 47.5-129.2-142.9 170.1 -10.1 -22.2 -20.0 23 23 A H E -d 266 0C 3 242,-2.2 244,-2.4 -2,-0.3 245,-0.4 -0.916 13.0-175.9-128.8 107.2 -8.6 -21.2 -16.7 24 24 A V E S+ 0 0 0 -2,-0.5 244,-1.0 1,-0.3 2,-0.3 0.984 88.0 5.3 -63.8 -54.8 -5.9 -18.5 -16.7 25 25 A I E S+d 268 0C 3 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.956 78.7 176.5-123.3 152.2 -5.5 -19.1 -12.9 26 26 A F E -d 269 0C 21 242,-1.6 244,-2.4 -2,-0.3 2,-0.4 -0.930 13.0-176.8-156.0 132.1 -7.3 -21.8 -10.9 27 27 A G - 0 0 0 45,-2.5 47,-0.1 -2,-0.3 244,-0.1 -0.997 28.0-127.9-127.6 131.1 -7.3 -23.1 -7.4 28 28 A L > - 0 0 103 -2,-0.4 3,-2.1 242,-0.3 4,-0.2 -0.557 53.6 -82.2 -67.9 138.2 -9.3 -26.1 -6.1 29 29 A P T 3 S+ 0 0 34 0, 0.0 -1,-0.1 0, 0.0 74,-0.1 -0.200 121.9 38.3 -47.4 130.9 -11.3 -25.0 -3.0 30 30 A G T > S+ 0 0 62 -3,-0.1 3,-1.2 72,-0.1 4,-0.4 0.109 78.5 110.9 110.8 -18.5 -9.0 -25.2 -0.0 31 31 A Y G X S+ 0 0 68 -3,-2.1 3,-1.6 1,-0.3 7,-0.1 0.837 72.4 61.7 -56.9 -33.9 -5.9 -23.9 -1.8 32 32 A A G > S+ 0 0 62 1,-0.3 3,-0.9 -4,-0.2 -1,-0.3 0.767 95.8 60.2 -69.5 -22.3 -6.0 -20.7 0.2 33 33 A G G < S+ 0 0 75 -3,-1.2 3,-0.3 1,-0.2 -1,-0.3 0.640 98.7 58.7 -74.1 -15.6 -5.6 -22.7 3.4 34 34 A D G <> S+ 0 0 51 -3,-1.6 4,-1.7 -4,-0.4 3,-0.4 -0.028 70.8 123.1-101.7 28.5 -2.3 -23.9 2.1 35 35 A V T <4 + 0 0 88 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.818 60.7 63.0 -60.8 -36.2 -1.0 -20.3 1.8 36 36 A T T 4 S+ 0 0 123 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.919 121.0 19.9 -60.7 -45.4 2.1 -20.8 4.0 37 37 A L T 4 S+ 0 0 113 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.532 131.4 46.5-103.3 -7.5 3.8 -23.4 1.7 38 38 A G S < S+ 0 0 7 -4,-1.7 233,-0.5 -7,-0.1 -1,-0.2 -0.373 77.1 166.8-129.4 58.1 1.9 -22.5 -1.5 39 39 A P - 0 0 84 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 -0.218 41.8-104.3 -70.8 160.5 2.0 -18.7 -1.7 40 40 A F - 0 0 70 230,-0.1 2,-1.1 232,-0.0 3,-0.1 -0.787 24.3-157.7 -91.0 115.0 1.0 -16.8 -4.9 41 41 A D > - 0 0 97 -2,-0.7 4,-2.3 1,-0.2 5,-0.2 -0.791 10.2-171.9 -91.6 97.2 4.0 -15.4 -6.7 42 42 A H H > S+ 0 0 71 -2,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.862 79.3 49.3 -63.8 -41.9 2.3 -12.7 -8.7 43 43 A A H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.894 113.5 46.5 -64.3 -42.1 5.3 -11.7 -10.9 44 44 A A H > S+ 0 0 46 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.871 113.0 49.4 -69.4 -37.2 5.9 -15.3 -11.9 45 45 A A H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.916 111.2 49.4 -66.8 -43.6 2.2 -16.0 -12.6 46 46 A L H X S+ 0 0 45 -4,-2.3 4,-2.3 -5,-0.2 5,-0.2 0.895 111.4 48.7 -63.4 -41.6 2.0 -12.8 -14.7 47 47 A A H X S+ 0 0 58 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.932 114.8 45.4 -62.5 -45.5 5.1 -13.7 -16.8 48 48 A S H X S+ 0 0 47 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.913 115.9 45.0 -67.2 -42.5 3.9 -17.2 -17.4 49 49 A C H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.845 112.1 51.1 -73.9 -35.9 0.3 -16.2 -18.3 50 50 A T H X S+ 0 0 23 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.891 108.5 53.0 -66.6 -38.4 1.4 -13.4 -20.6 51 51 A E H X S+ 0 0 124 -4,-1.9 4,-1.7 -5,-0.2 -2,-0.2 0.914 110.8 47.5 -60.4 -41.7 3.7 -15.8 -22.4 52 52 A T H X S+ 0 0 31 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.933 110.1 51.2 -67.6 -43.8 0.8 -18.1 -22.9 53 53 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.868 108.7 52.1 -62.5 -37.7 -1.5 -15.3 -24.1 54 54 A R H X S+ 0 0 143 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.881 107.2 53.3 -64.7 -35.6 1.2 -14.2 -26.6 55 55 A A H X S+ 0 0 24 -4,-1.7 4,-1.0 1,-0.2 -2,-0.2 0.899 109.4 47.9 -65.8 -42.1 1.4 -17.8 -27.9 56 56 A L H <>S+ 0 0 0 -4,-2.0 5,-2.5 2,-0.2 3,-0.4 0.889 109.6 52.3 -63.1 -41.8 -2.4 -17.9 -28.5 57 57 A L H ><5S+ 0 0 55 -4,-2.0 3,-2.1 1,-0.2 -2,-0.2 0.919 103.8 57.8 -64.4 -40.2 -2.4 -14.6 -30.3 58 58 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.832 105.8 51.6 -54.3 -33.1 0.4 -15.9 -32.6 59 59 A R T 3<5S- 0 0 94 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.375 126.9 -98.7 -88.6 5.5 -2.0 -18.7 -33.5 60 60 A G T < 5S+ 0 0 41 -3,-2.1 -43,-0.6 1,-0.3 2,-0.6 0.515 77.7 140.2 89.9 3.7 -4.9 -16.3 -34.4 61 61 A I E < +b 17 0B 8 -5,-2.5 -1,-0.3 -6,-0.2 -43,-0.2 -0.736 18.8 169.5 -81.6 118.5 -6.7 -16.8 -31.0 62 62 A Q E + 0 0 91 -45,-2.2 27,-2.6 -2,-0.6 2,-0.3 0.590 57.6 35.6-105.4 -15.0 -8.0 -13.3 -30.0 63 63 A T E -bc 18 89B 1 -46,-1.5 -44,-2.0 25,-0.2 2,-0.4 -1.000 53.6-168.8-146.3 143.0 -10.3 -14.2 -27.1 64 64 A V E -bc 19 90B 0 25,-2.7 27,-2.2 -2,-0.3 2,-0.7 -0.991 16.8-143.0-129.4 138.1 -10.5 -16.6 -24.2 65 65 A V E - c 0 91B 0 -46,-2.8 -43,-2.1 -2,-0.4 2,-0.7 -0.900 15.8-151.4 -99.9 110.9 -13.5 -17.3 -21.9 66 66 A D E -b 22 0B 2 25,-3.2 27,-0.2 -2,-0.7 -43,-0.2 -0.780 10.9-171.8 -85.2 116.4 -12.2 -17.8 -18.4 67 67 A A + 0 0 0 -45,-2.0 -44,-0.1 -2,-0.7 -1,-0.1 0.156 30.3 143.4 -95.7 14.6 -14.7 -20.1 -16.7 68 68 A T - 0 0 0 -46,-0.3 25,-0.4 -43,-0.1 27,-0.1 -0.393 46.4-131.6 -66.6 117.0 -13.2 -19.9 -13.2 69 69 A P > > - 0 0 1 0, 0.0 3,-2.3 0, 0.0 5,-1.0 -0.214 23.6-105.2 -67.7 159.4 -15.9 -20.0 -10.5 70 70 A N T 3 5S+ 0 0 32 25,-3.0 3,-0.4 1,-0.3 26,-0.2 0.741 121.1 44.6 -52.9 -31.9 -16.0 -17.4 -7.7 71 71 A N T 3 5S+ 0 0 27 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.158 99.7 72.6-101.1 15.2 -14.8 -20.1 -5.1 72 72 A C T < 5S- 0 0 0 -3,-2.3 -45,-2.5 -43,-0.1 -1,-0.2 -0.033 125.0 -76.4-122.3 31.6 -12.1 -21.5 -7.4 73 73 A G T 5 + 0 0 6 -3,-0.4 -3,-0.1 -47,-0.2 -2,-0.1 0.558 65.8 178.6 90.0 11.8 -9.5 -18.7 -7.3 74 74 A R < + 0 0 42 -5,-1.0 -1,-0.2 -47,-0.1 -48,-0.1 -0.135 3.9 178.5 -46.8 133.5 -11.2 -16.3 -9.6 75 75 A N >> + 0 0 52 -50,-0.1 4,-2.1 1,-0.1 3,-0.8 -0.608 11.7 177.0-144.2 80.9 -9.2 -13.1 -9.9 76 76 A P H 3> S+ 0 0 14 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.850 82.2 55.7 -58.1 -38.9 -10.6 -10.5 -12.3 77 77 A A H 3> S+ 0 0 36 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.850 108.6 48.5 -62.0 -35.5 -7.9 -7.9 -11.7 78 78 A F H <> S+ 0 0 0 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.923 108.7 52.8 -70.8 -44.0 -5.2 -10.4 -12.6 79 79 A L H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.891 107.9 52.9 -53.9 -41.9 -7.0 -11.4 -15.8 80 80 A R H X S+ 0 0 89 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.863 106.3 52.9 -63.6 -37.3 -7.2 -7.7 -16.7 81 81 A E H X S+ 0 0 66 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.930 110.5 46.5 -62.7 -46.7 -3.4 -7.4 -16.2 82 82 A V H X S+ 0 0 0 -4,-2.3 4,-1.2 1,-0.2 6,-0.4 0.924 114.7 48.3 -60.7 -44.9 -2.8 -10.3 -18.6 83 83 A S H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 3,-0.4 0.911 112.1 46.5 -62.7 -47.6 -5.2 -8.7 -21.1 84 84 A E H < S+ 0 0 133 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.809 112.3 52.6 -67.5 -29.0 -3.8 -5.2 -21.0 85 85 A A H < S+ 0 0 70 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.768 127.2 17.2 -74.7 -26.5 -0.2 -6.6 -21.3 86 86 A T H < S- 0 0 28 -4,-1.2 -2,-0.2 -3,-0.4 -3,-0.2 0.663 92.7-119.0-123.5 -25.6 -0.9 -8.7 -24.4 87 87 A G < + 0 0 50 -4,-2.9 2,-0.3 1,-0.4 -4,-0.1 0.388 63.0 142.9 91.0 -1.6 -4.1 -7.6 -26.1 88 88 A L - 0 0 0 -6,-0.4 2,-0.4 -5,-0.2 -1,-0.4 -0.580 51.8-127.3 -69.8 129.6 -5.7 -11.0 -25.6 89 89 A Q E -c 63 0B 35 -27,-2.6 -25,-2.7 -2,-0.3 2,-0.4 -0.662 29.0-170.2 -80.6 133.9 -9.4 -10.5 -24.9 90 90 A I E -c 64 0B 0 -2,-0.4 -84,-2.8 -27,-0.2 2,-0.4 -0.986 13.0-164.9-133.0 124.2 -10.6 -12.2 -21.7 91 91 A L E -c 65 0B 1 -27,-2.2 -25,-3.2 -2,-0.4 2,-0.2 -0.884 15.8-157.1 -98.1 140.5 -14.1 -12.8 -20.4 92 92 A C - 0 0 0 46,-0.4 48,-2.3 -2,-0.4 49,-1.4 -0.704 9.2-123.2-114.5 170.3 -14.5 -13.8 -16.8 93 93 A A E -e 141 0D 0 -25,-0.4 2,-0.4 -2,-0.2 49,-0.2 -0.636 6.8-150.6-111.0 163.5 -17.3 -15.6 -15.0 94 94 A T E +e 142 0D 0 47,-1.5 49,-2.1 -2,-0.2 2,-0.3 -0.997 54.2 82.8-127.6 131.2 -19.7 -15.3 -12.1 95 95 A G - 0 0 0 -2,-0.4 -25,-3.0 47,-0.2 -24,-0.3 -0.890 63.3-103.4 159.5 171.9 -20.9 -18.5 -10.4 96 96 A F - 0 0 36 47,-0.5 49,-0.2 -2,-0.3 2,-0.2 -0.845 38.7-105.1-123.2 158.8 -20.1 -21.2 -7.8 97 97 A F - 0 0 30 -2,-0.3 4,-0.2 5,-0.2 5,-0.1 -0.532 46.3 -70.9 -91.8 151.4 -18.9 -24.8 -8.4 98 98 A Y > - 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