==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-SEP-12 4H9Z . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR B.XUE,J.Y.CHOW,W.S.YEW,R.C.ROBINSON . 646 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23679.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 472 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 29 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 31.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 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 4 0 2 2 4 2 2 2 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 7 5 2 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 PARALLEL BRIDGES PER LADDER . 2 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 4 2 0 0 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 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 3 A E 0 0 163 0, 0.0 11,-3.8 0, 0.0 12,-0.3 0.000 360.0 360.0 360.0 -95.3 0.1 -27.3 0.4 2 4 A M E -A 11 0A 97 9,-0.3 2,-0.4 10,-0.1 0, 0.0 -0.739 360.0-172.1-105.7 141.2 1.4 -28.3 3.9 3 5 A V E -A 10 0A 8 7,-3.2 7,-2.4 -2,-0.3 2,-0.6 -0.996 26.1-123.7-126.9 132.1 4.7 -27.7 5.7 4 6 A E E +A 9 0A 42 -2,-0.4 88,-0.3 5,-0.3 2,-0.2 -0.595 36.2 170.6 -69.7 113.3 5.8 -29.2 9.0 5 7 A T E > -A 8 0A 1 3,-1.5 3,-0.8 -2,-0.6 133,-0.5 -0.533 53.2 -92.3-103.7-174.7 6.7 -26.6 11.6 6 8 A V T 3 S+ 0 0 2 84,-2.0 74,-0.1 1,-0.3 85,-0.1 0.729 126.5 57.8 -68.3 -24.0 7.4 -27.2 15.3 7 9 A C T 3 S- 0 0 58 1,-0.4 -1,-0.3 83,-0.3 130,-0.0 -0.280 125.3 -92.5 -98.7 43.2 3.7 -26.5 16.0 8 10 A G E < S-A 5 0A 25 -3,-0.8 -3,-1.5 130,-0.1 -1,-0.4 -0.033 76.1 -17.9 70.7-175.7 2.6 -29.3 13.7 9 11 A P E -A 4 0A 75 0, 0.0 -5,-0.3 0, 0.0 -7,-0.0 -0.197 62.6-168.4 -66.6 148.4 1.7 -29.0 10.0 10 12 A V E -A 3 0A 17 -7,-2.4 -7,-3.2 79,-0.0 2,-0.1 -0.999 27.6-107.4-139.9 136.6 0.9 -25.6 8.4 11 13 A P E > -A 2 0A 33 0, 0.0 3,-1.6 0, 0.0 -9,-0.3 -0.382 26.3-135.0 -53.9 129.7 -0.5 -24.4 5.1 12 14 A V G >> S+ 0 0 9 -11,-3.8 3,-1.2 1,-0.3 4,-0.5 0.733 101.7 71.0 -63.2 -22.2 2.2 -22.9 2.9 13 15 A E G 34 S+ 0 0 170 -12,-0.3 3,-0.3 1,-0.2 -1,-0.3 0.829 97.6 50.9 -61.3 -29.5 -0.2 -20.0 2.1 14 16 A Q G <4 S+ 0 0 97 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.422 82.7 89.7 -95.8 2.3 0.3 -18.8 5.7 15 17 A L T <4 + 0 0 0 -3,-1.2 47,-0.3 -4,-0.2 -1,-0.2 0.963 63.7 162.1 -57.1 -53.7 4.1 -18.9 5.7 16 18 A G < + 0 0 14 -4,-0.5 -1,-0.1 -3,-0.3 45,-0.1 -0.259 50.5 14.9 68.9-155.4 4.1 -15.3 4.6 17 19 A K S S- 0 0 66 43,-0.5 45,-2.9 1,-0.1 46,-1.7 -0.313 84.6-166.8 -58.5 129.3 7.2 -13.1 4.9 18 20 A T E -b 63 0B 5 296,-2.4 2,-0.5 43,-0.2 243,-0.2 -0.976 30.0-151.9-137.2 125.4 10.0 -15.5 5.6 19 21 A L E -b 64 0B 0 44,-2.1 46,-2.5 -2,-0.4 3,-0.3 -0.845 16.8-159.3 -90.4 124.3 13.7 -15.5 6.8 20 22 A I S S+ 0 0 2 241,-0.9 2,-0.2 -2,-0.5 242,-0.1 0.653 72.1 26.6 -83.5 -15.1 15.4 -18.6 5.3 21 23 A H + 0 0 0 240,-0.2 243,-2.2 45,-0.1 242,-0.6 -0.651 69.6 127.8-158.6 89.5 18.3 -19.0 7.7 22 24 A E - 0 0 1 43,-1.5 2,-0.5 -3,-0.3 46,-0.2 -0.997 38.0-141.7-140.6 143.0 18.5 -17.9 11.3 23 25 A H E +d 266 0C 2 242,-3.4 244,-2.6 -2,-0.3 245,-0.2 -0.897 16.7 179.2-105.4 130.0 19.5 -19.7 14.5 24 26 A F E S+ 0 0 2 -2,-0.5 244,-1.6 1,-0.3 2,-0.4 0.889 86.2 25.3 -80.4 -50.4 17.8 -19.2 17.9 25 27 A L E S+d 268 0C 5 242,-0.2 -1,-0.3 241,-0.1 2,-0.3 -0.929 75.7 158.9-112.3 136.1 20.1 -21.8 19.5 26 28 A F E +d 269 0C 8 242,-1.3 244,-3.2 -2,-0.4 2,-0.3 -0.932 9.2 168.4-155.8 140.2 23.5 -22.7 18.2 27 29 A G - 0 0 0 45,-1.4 244,-0.1 -2,-0.3 3,-0.1 -0.993 36.4-115.0-144.2 142.2 26.7 -24.3 19.6 28 30 A Y > - 0 0 37 242,-0.4 3,-2.2 -2,-0.3 4,-0.1 -0.580 52.4 -89.0 -74.2 135.9 29.8 -25.6 17.8 29 31 A P T 3 S+ 0 0 1 0, 0.0 401,-1.8 0, 0.0 -1,-0.1 -0.181 119.7 44.4 -44.6 125.0 30.1 -29.4 18.2 30 32 A G T > S+ 0 0 0 41,-0.2 3,-1.6 399,-0.2 4,-0.3 0.097 76.7 109.0 118.5 -19.1 32.1 -29.9 21.4 31 33 A F G X + 0 0 32 -3,-2.2 3,-1.1 1,-0.3 240,-0.1 0.721 67.7 69.2 -59.7 -20.6 30.1 -27.3 23.4 32 34 A Q G > S+ 0 0 53 1,-0.3 3,-0.6 -4,-0.1 -1,-0.3 0.746 94.2 55.0 -74.0 -21.6 28.5 -30.1 25.4 33 35 A G G < S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.2 3,-0.2 0.466 97.5 63.5 -91.1 -3.9 31.8 -30.9 27.1 34 36 A D G X> + 0 0 0 -3,-1.1 4,-0.9 -4,-0.3 3,-0.6 -0.124 67.5 127.2-104.4 35.6 32.2 -27.4 28.3 35 37 A V G X4 + 0 0 50 -3,-0.6 3,-0.6 1,-0.2 4,-0.5 0.890 60.3 60.9 -60.8 -42.1 29.1 -27.8 30.4 36 38 A T G 34 S+ 0 0 23 1,-0.3 -1,-0.2 -3,-0.2 3,-0.2 0.768 119.9 24.6 -59.4 -34.2 30.6 -26.7 33.8 37 39 A R G <4 S+ 0 0 79 -3,-0.6 -1,-0.3 1,-0.1 -2,-0.2 0.409 131.6 44.2-107.4 -0.1 31.5 -23.2 32.5 38 40 A G S << S+ 0 0 9 -4,-0.9 233,-0.8 -3,-0.6 -2,-0.2 -0.029 71.5 164.2-139.4 33.3 28.8 -23.1 29.9 39 41 A T - 0 0 73 -4,-0.5 2,-0.5 -3,-0.2 -3,-0.1 -0.243 49.0 -97.8 -58.8 141.6 25.6 -24.5 31.3 40 42 A F - 0 0 68 1,-0.1 2,-2.7 230,-0.0 3,-0.1 -0.514 22.8-137.6 -72.7 112.6 22.5 -23.8 29.2 41 43 A R >> - 0 0 163 -2,-0.5 4,-3.6 1,-0.2 3,-0.6 -0.370 30.2-175.6 -65.9 70.8 20.5 -20.8 30.5 42 44 A E H 3> S+ 0 0 83 -2,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.820 73.1 26.4 -42.2 -59.1 17.2 -22.7 30.0 43 45 A D H 34 S+ 0 0 88 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.590 123.1 49.8 -94.7 -9.0 14.7 -20.0 30.9 44 46 A E H <> S+ 0 0 72 -3,-0.6 4,-2.6 2,-0.2 5,-0.2 0.805 107.6 55.3 -83.5 -38.2 16.7 -16.9 30.1 45 47 A S H X S+ 0 0 6 -4,-3.6 4,-2.9 1,-0.3 -2,-0.2 0.922 107.4 50.7 -57.7 -42.1 17.7 -18.3 26.7 46 48 A L H X S+ 0 0 11 -4,-1.2 4,-2.0 -5,-0.4 -1,-0.3 0.857 108.6 52.2 -61.0 -35.9 13.9 -18.6 26.1 47 49 A R H > S+ 0 0 159 -4,-0.5 4,-1.4 2,-0.2 -2,-0.2 0.883 113.1 43.3 -69.8 -37.9 13.6 -15.0 27.2 48 50 A V H X S+ 0 0 53 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.878 111.7 54.3 -70.8 -40.4 16.2 -13.9 24.6 49 51 A A H X S+ 0 0 0 -4,-2.9 4,-1.7 -5,-0.2 -2,-0.2 0.899 109.2 47.0 -63.5 -41.6 14.8 -16.2 21.9 50 52 A V H X S+ 0 0 21 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.873 107.2 58.5 -69.6 -36.8 11.3 -14.6 22.2 51 53 A E H X S+ 0 0 96 -4,-1.4 4,-1.8 1,-0.2 -2,-0.2 0.923 108.8 45.6 -50.0 -47.3 13.0 -11.2 22.2 52 54 A A H X S+ 0 0 5 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.821 113.5 48.5 -70.8 -32.5 14.4 -12.1 18.8 53 55 A A H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.896 113.2 46.0 -72.9 -43.6 11.1 -13.5 17.4 54 56 A E H X S+ 0 0 61 -4,-3.0 4,-1.1 2,-0.2 -2,-0.2 0.877 111.5 54.2 -65.0 -35.3 9.1 -10.5 18.6 55 57 A K H < S+ 0 0 58 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.829 114.2 41.0 -65.7 -32.9 11.9 -8.4 17.0 56 58 A M H ><>S+ 0 0 0 -4,-1.2 5,-1.6 1,-0.2 3,-1.5 0.845 107.0 61.5 -81.4 -35.9 11.4 -10.3 13.8 57 59 A K H ><5S+ 0 0 67 -4,-3.0 3,-1.1 1,-0.3 -2,-0.2 0.786 96.4 62.1 -61.2 -27.5 7.6 -10.4 13.9 58 60 A R T 3<5S+ 0 0 142 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.1 0.550 96.2 56.2 -83.5 -8.5 7.4 -6.6 13.8 59 61 A H T < 5S- 0 0 43 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.1 -0.013 130.0 -92.5-106.5 25.0 9.1 -6.3 10.4 60 62 A G T < 5S+ 0 0 40 -3,-1.1 -43,-0.5 1,-0.2 2,-0.3 0.451 75.8 149.7 85.5 3.8 6.4 -8.5 9.0 61 63 A I < + 0 0 3 -5,-1.6 -1,-0.2 1,-0.2 -43,-0.2 -0.530 13.9 166.9 -74.8 131.8 8.1 -11.9 9.4 62 64 A Q + 0 0 103 -45,-2.9 27,-2.1 -47,-0.3 2,-0.4 0.471 63.9 43.3-116.5 -12.1 5.7 -14.7 10.0 63 65 A T E -bc 18 89B 0 -46,-1.7 -44,-2.1 25,-0.2 2,-0.4 -0.986 54.0-174.8-145.1 130.5 8.1 -17.6 9.3 64 66 A V E -bc 19 90B 0 25,-3.1 27,-2.9 -2,-0.4 2,-0.7 -0.987 16.3-148.9-118.5 132.7 11.6 -18.6 10.2 65 67 A V E - c 0 91B 0 -46,-2.5 -43,-1.5 -2,-0.4 27,-0.2 -0.908 14.6-164.7 -89.5 113.9 13.5 -21.6 8.9 66 68 A D E - c 0 92B 2 25,-3.0 27,-0.5 -2,-0.7 -43,-0.1 -0.898 8.4-178.0-101.4 104.6 15.9 -22.6 11.7 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 -0.065 21.0 153.5 -93.0 28.3 18.5 -25.0 10.1 68 70 A T - 0 0 2 -46,-0.2 25,-0.4 1,-0.1 27,-0.1 -0.446 44.9-124.8 -63.5 119.6 20.5 -25.7 13.3 69 71 A P > > - 0 0 0 0, 0.0 3,-1.4 0, 0.0 5,-1.0 -0.149 18.1-105.4 -67.6 165.4 22.0 -29.1 12.6 70 72 A N T 3 5S+ 0 0 8 25,-2.7 3,-0.5 1,-0.2 26,-0.2 0.741 119.6 49.0 -57.6 -28.8 21.5 -32.1 15.0 71 73 A D T 3 5S+ 0 0 2 24,-0.4 -1,-0.2 1,-0.2 -41,-0.2 0.356 99.2 65.8 -98.7 7.6 25.1 -31.8 16.3 72 74 A C T < 5S- 0 0 0 -3,-1.4 -45,-1.4 -43,-0.1 -1,-0.2 -0.016 126.5 -85.0-117.4 29.9 25.0 -28.1 17.0 73 75 A G T 5 - 0 0 17 -3,-0.5 -3,-0.2 1,-0.2 -2,-0.1 0.865 57.1-173.2 75.1 37.1 22.4 -28.4 19.7 74 76 A R < - 0 0 28 -5,-1.0 -1,-0.2 -4,-0.1 -48,-0.1 -0.414 1.4-172.9 -55.8 131.6 19.2 -28.3 17.7 75 77 A N > + 0 0 59 1,-0.1 4,-2.4 -2,-0.1 3,-0.4 -0.657 13.6 176.7-139.4 82.6 16.3 -28.2 20.2 76 78 A P H > S+ 0 0 9 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.782 82.5 51.8 -62.2 -35.1 12.8 -28.5 18.5 77 79 A A H > S+ 0 0 29 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.877 110.0 50.2 -68.7 -37.2 10.8 -28.4 21.8 78 80 A F H > S+ 0 0 4 -3,-0.4 4,-2.1 2,-0.2 3,-0.4 0.971 111.8 47.5 -61.1 -53.4 12.6 -25.2 22.8 79 81 A L H X S+ 0 0 4 -4,-2.4 4,-2.2 1,-0.3 -2,-0.2 0.887 108.6 56.5 -53.5 -41.9 11.8 -23.8 19.4 80 82 A R H X S+ 0 0 71 -4,-2.4 4,-2.4 1,-0.2 -1,-0.3 0.888 104.4 51.6 -58.6 -40.8 8.2 -25.1 19.9 81 83 A R H X S+ 0 0 102 -4,-2.1 4,-1.4 -3,-0.4 -1,-0.2 0.929 108.2 52.8 -63.1 -41.9 8.0 -23.1 23.1 82 84 A V H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 3,-0.3 0.913 111.3 44.3 -57.6 -48.2 9.2 -20.0 21.3 83 85 A A H X S+ 0 0 2 -4,-2.2 4,-3.8 1,-0.2 3,-0.2 0.912 108.9 57.5 -66.4 -41.7 6.5 -20.3 18.5 84 86 A E H < S+ 0 0 133 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.793 112.2 42.5 -57.3 -30.4 3.8 -21.0 21.1 85 87 A E H < S+ 0 0 126 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.755 128.6 26.1 -86.9 -27.7 4.6 -17.7 22.8 86 88 A T H < S- 0 0 10 -4,-1.5 -2,-0.2 -3,-0.2 -3,-0.2 0.639 90.8-129.1-112.7 -20.4 4.9 -15.5 19.7 87 89 A G < + 0 0 61 -4,-3.8 -4,-0.1 1,-0.3 -3,-0.1 0.352 60.5 142.9 81.7 -6.4 2.8 -17.2 17.1 88 90 A L - 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