==== 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 4H9X . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR B.XUE,J.Y.CHOW,W.S.YEW,R.C.ROBINSON . 636 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24202.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 2.8 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 . 32 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 210 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 4.1 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 2 4 6 0 2 2 0 2 2 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 9 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 . 4 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 0 167 0, 0.0 11,-3.1 0, 0.0 12,-0.4 0.000 360.0 360.0 360.0 -67.4 23.0 29.6 25.3 2 4 A M E -A 11 0A 99 9,-0.3 2,-0.4 10,-0.1 0, 0.0 -0.760 360.0-162.4-110.8 153.8 19.6 30.0 23.5 3 5 A V E -A 10 0A 11 7,-2.7 7,-1.9 -2,-0.3 2,-0.4 -0.998 28.0-117.5-129.2 140.5 18.2 29.6 20.0 4 6 A E E +A 9 0A 47 -2,-0.4 88,-0.3 5,-0.2 2,-0.2 -0.599 37.7 177.3 -73.5 126.4 14.9 31.1 18.8 5 7 A T E > -A 8 0A 2 3,-1.7 3,-1.6 -2,-0.4 129,-0.5 -0.604 49.7 -93.0-116.3-177.2 12.4 28.4 17.7 6 8 A V T 3 S+ 0 0 1 84,-2.9 85,-0.1 1,-0.3 74,-0.1 0.677 130.5 48.9 -73.4 -13.5 8.8 28.7 16.5 7 9 A C T 3 S- 0 0 66 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 -0.093 125.5 -97.3-108.6 28.4 7.8 28.2 20.1 8 10 A G E < S-A 5 0A 21 -3,-1.6 -3,-1.7 126,-0.1 -1,-0.4 -0.278 72.5 -9.2 88.2-172.3 10.2 30.9 21.4 9 11 A P E -A 4 0A 73 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.277 60.7-177.0 -65.2 142.4 13.8 30.7 22.9 10 12 A V E -A 3 0A 17 -7,-1.9 -7,-2.7 79,-0.0 2,-0.2 -0.997 32.0-104.8-141.1 137.5 15.2 27.3 23.8 11 13 A P E > -A 2 0A 32 0, 0.0 3,-1.3 0, 0.0 4,-0.3 -0.442 24.1-135.9 -58.5 131.0 18.4 26.3 25.4 12 14 A V G >> S+ 0 0 6 -11,-3.1 3,-1.9 1,-0.3 4,-0.5 0.854 104.0 63.7 -58.7 -37.8 20.9 24.8 22.9 13 15 A E G 34 S+ 0 0 186 -12,-0.4 3,-0.4 1,-0.3 -1,-0.3 0.802 102.6 52.4 -53.8 -28.6 21.7 22.0 25.3 14 16 A Q G <4 S+ 0 0 123 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.494 83.0 87.1 -90.7 -3.2 18.1 20.9 24.9 15 17 A L T <4 + 0 0 1 -3,-1.9 47,-0.3 -4,-0.3 -1,-0.2 0.880 66.0 168.3 -63.5 -36.9 18.1 20.8 21.1 16 18 A G < + 0 0 14 -4,-0.5 2,-0.3 -3,-0.4 -1,-0.1 -0.243 49.0 13.6 61.5-145.1 19.3 17.2 21.2 17 19 A K E S-b 61 0B 61 43,-0.5 45,-3.1 297,-0.1 46,-1.6 -0.488 81.8-170.1 -72.7 126.5 19.2 15.1 18.0 18 20 A T E -b 63 0B 4 292,-2.1 2,-0.5 -2,-0.3 46,-0.2 -0.951 32.1-147.6-133.2 133.3 18.6 17.3 15.0 19 21 A L E -b 64 0B 0 44,-1.9 46,-2.6 -2,-0.4 3,-0.2 -0.889 20.2-155.6 -89.5 125.7 17.9 17.2 11.3 20 22 A I S S+ 0 0 2 237,-0.9 2,-0.2 -2,-0.5 238,-0.1 0.633 74.2 24.3 -82.7 -10.6 19.6 20.3 9.8 21 23 A H + 0 0 1 236,-0.2 239,-2.0 45,-0.1 238,-0.4 -0.642 69.5 130.6-164.0 94.0 17.4 20.7 6.8 22 24 A E - 0 0 0 43,-2.0 2,-0.5 -3,-0.2 46,-0.2 -0.993 37.0-139.3-142.9 148.0 13.8 19.5 6.1 23 25 A H E -d 262 0C 2 238,-2.9 240,-2.4 -2,-0.3 241,-0.3 -0.933 14.6-176.3-114.6 123.8 10.7 21.3 4.8 24 26 A F E S+ 0 0 0 -2,-0.5 240,-1.6 1,-0.3 2,-0.3 0.953 87.5 12.0 -72.3 -49.5 7.2 20.9 6.2 25 27 A L E S+d 264 0C 6 238,-0.2 2,-0.3 237,-0.1 -1,-0.3 -0.933 75.6 161.3-121.6 149.8 5.8 23.1 3.5 26 28 A F E +d 265 0C 9 238,-1.6 240,-2.7 -2,-0.3 2,-0.3 -0.916 8.8 173.0-162.4 143.0 7.5 24.4 0.4 27 29 A G - 0 0 0 45,-1.4 240,-0.1 -2,-0.3 47,-0.1 -0.985 37.4-108.1-145.7 149.0 6.6 25.8 -3.0 28 30 A Y > - 0 0 42 238,-0.3 3,-2.1 -2,-0.3 4,-0.1 -0.567 54.1 -88.0 -74.4 137.5 8.7 27.3 -5.8 29 31 A P T 3 S+ 0 0 23 0, 0.0 393,-1.2 0, 0.0 -1,-0.1 -0.163 120.8 44.4 -44.9 129.5 8.4 31.1 -6.1 30 32 A G T > S+ 0 0 10 41,-0.2 3,-1.2 391,-0.1 4,-0.3 0.141 77.1 111.2 111.3 -14.4 5.4 31.6 -8.4 31 33 A F G X + 0 0 32 -3,-2.1 3,-1.6 1,-0.2 7,-0.1 0.828 68.3 65.7 -58.6 -35.3 3.3 29.0 -6.7 32 34 A Q G > S+ 0 0 50 1,-0.3 3,-0.6 -4,-0.1 -1,-0.2 0.804 92.4 61.0 -61.4 -29.3 1.1 31.8 -5.3 33 35 A G G < S+ 0 0 0 -3,-1.2 3,-0.3 1,-0.3 -1,-0.3 0.640 94.8 63.5 -65.5 -18.4 -0.1 32.6 -8.8 34 36 A D G <> + 0 0 0 -3,-1.6 4,-1.3 -4,-0.3 3,-0.3 -0.261 65.0 130.1-104.0 42.0 -1.5 29.2 -9.3 35 37 A V T <4 + 0 0 49 -3,-0.6 4,-0.4 1,-0.2 -1,-0.2 0.858 60.4 61.6 -70.1 -33.8 -4.1 29.6 -6.5 36 38 A T T 4 S+ 0 0 20 -3,-0.3 -1,-0.2 1,-0.2 3,-0.2 0.856 123.4 20.7 -65.5 -32.9 -7.2 28.4 -8.4 37 39 A R T 4 S+ 0 0 74 -3,-0.3 -1,-0.2 1,-0.1 -2,-0.2 0.471 130.6 48.4-108.6 -9.0 -5.8 25.0 -8.9 38 40 A G S < S+ 0 0 12 -4,-1.3 229,-0.8 230,-0.2 -2,-0.2 -0.140 72.0 158.7-127.1 39.1 -3.2 25.1 -6.1 39 41 A T - 0 0 74 -4,-0.4 2,-0.5 -3,-0.2 -3,-0.1 -0.342 44.2-112.7 -70.0 143.3 -5.1 26.3 -3.1 40 42 A F - 0 0 72 226,-0.0 2,-0.9 -2,-0.0 -1,-0.1 -0.668 20.5-157.0 -81.8 120.5 -3.7 25.6 0.4 41 43 A R > - 0 0 163 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 -0.837 9.6-170.4 -96.8 102.6 -5.7 23.1 2.5 42 44 A E H > S+ 0 0 80 -2,-0.9 4,-2.7 1,-0.2 5,-0.2 0.917 77.3 47.5 -65.0 -47.7 -4.6 24.0 6.0 43 45 A D H > S+ 0 0 106 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.894 116.2 43.4 -65.8 -41.7 -6.1 21.1 8.0 44 46 A E H > S+ 0 0 83 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.899 115.0 50.3 -66.2 -39.2 -5.0 18.3 5.7 45 47 A S H X S+ 0 0 8 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.882 108.8 52.2 -67.3 -37.3 -1.5 19.9 5.4 46 48 A L H X S+ 0 0 23 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.893 107.7 52.7 -64.6 -39.4 -1.3 20.2 9.2 47 49 A R H X S+ 0 0 151 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.952 110.8 45.7 -59.5 -51.1 -2.1 16.5 9.4 48 50 A V H X S+ 0 0 51 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.897 114.1 49.5 -59.7 -41.4 0.6 15.5 7.0 49 51 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.892 109.9 49.7 -67.4 -41.3 3.1 17.8 8.8 50 52 A V H X S+ 0 0 23 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.888 110.7 51.3 -65.3 -39.9 2.3 16.4 12.2 51 53 A E H X S+ 0 0 85 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.944 109.8 49.1 -56.8 -51.1 2.7 12.8 10.8 52 54 A A H X S+ 0 0 4 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.923 110.9 50.8 -57.0 -45.2 6.1 13.8 9.4 53 55 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.860 109.0 50.8 -58.6 -39.7 7.1 15.3 12.9 54 56 A E H X S+ 0 0 57 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.948 105.9 55.3 -67.2 -47.8 6.1 12.1 14.7 55 57 A K H X S+ 0 0 61 -4,-2.4 4,-0.7 1,-0.2 3,-0.2 0.896 108.8 48.5 -45.7 -48.3 8.1 9.9 12.4 56 58 A M H ><>S+ 0 0 0 -4,-1.8 5,-2.3 1,-0.2 3,-0.9 0.882 107.6 54.3 -65.0 -38.0 11.2 12.0 13.2 57 59 A K H ><5S+ 0 0 78 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.799 97.9 66.3 -65.8 -27.8 10.4 11.8 16.9 58 60 A R H 3<5S+ 0 0 154 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.804 103.2 45.5 -62.0 -29.0 10.4 8.0 16.5 59 61 A H T <<5S- 0 0 49 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.134 129.0 -95.1-104.4 20.6 14.1 8.1 15.7 60 62 A G T < 5 + 0 0 34 -3,-1.6 -43,-0.5 1,-0.3 2,-0.3 0.540 69.5 155.9 83.8 8.6 14.9 10.4 18.6 61 63 A I E < +b 17 0B 3 -5,-2.3 -1,-0.3 1,-0.2 -43,-0.2 -0.540 10.3 168.0 -67.6 124.4 14.8 13.7 16.6 62 64 A Q E + 0 0 103 -45,-3.1 27,-2.4 -2,-0.3 2,-0.3 0.534 63.4 36.5-109.5 -13.1 14.1 16.5 19.1 63 65 A T E -bc 18 89B 0 -46,-1.6 -44,-1.9 25,-0.2 2,-0.4 -1.000 58.1-170.4-148.2 134.6 14.8 19.4 16.8 64 66 A V E -bc 19 90B 0 25,-2.6 27,-2.4 -2,-0.3 2,-0.7 -0.995 16.0-145.6-129.5 131.1 14.4 20.3 13.1 65 67 A V E - c 0 91B 0 -46,-2.6 -43,-2.0 -2,-0.4 27,-0.2 -0.848 15.5-170.2 -89.7 117.6 15.8 23.2 11.1 66 68 A D E - c 0 92B 3 25,-3.2 27,-0.8 -2,-0.7 -43,-0.1 -0.860 5.9-179.9-109.2 99.0 13.2 24.2 8.5 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 0.037 17.2 156.8 -94.8 30.4 14.9 26.7 6.2 68 70 A T - 0 0 4 -46,-0.2 25,-0.4 -43,-0.1 27,-0.1 -0.340 44.0-119.6 -55.9 125.0 12.0 27.4 3.8 69 71 A P > > - 0 0 1 0, 0.0 3,-2.1 0, 0.0 5,-1.2 -0.264 18.6-108.1 -70.2 160.8 12.7 30.8 2.3 70 72 A N G > 5S+ 0 0 11 25,-2.9 3,-0.6 1,-0.3 26,-0.2 0.779 119.8 45.2 -56.0 -35.0 10.3 33.8 2.7 71 73 A D G 3 5S+ 0 0 14 24,-0.4 -1,-0.3 1,-0.2 -41,-0.2 0.223 102.5 69.2 -97.8 12.9 9.2 33.6 -0.9 72 74 A C G < 5S- 0 0 0 -3,-2.1 -45,-1.4 -43,-0.1 -1,-0.2 0.081 125.6 -82.0-116.0 23.6 8.8 29.8 -0.8 73 75 A G T < 5 + 0 0 15 -3,-0.6 -3,-0.2 1,-0.2 -2,-0.1 0.685 60.5 178.5 88.1 18.6 5.8 29.7 1.5 74 76 A R < - 0 0 26 -5,-1.2 -1,-0.2 -47,-0.1 -48,-0.1 -0.341 3.6-177.7 -51.1 129.2 7.5 30.0 4.9 75 77 A N > - 0 0 56 1,-0.1 4,-2.1 -50,-0.1 3,-0.4 -0.707 12.8-179.7-140.8 82.8 4.7 29.9 7.4 76 78 A P H > S+ 0 0 8 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.874 83.0 52.5 -56.8 -45.6 5.9 30.4 11.0 77 79 A A H > S+ 0 0 33 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.874 110.0 50.2 -59.2 -38.4 2.4 30.2 12.6 78 80 A F H > S+ 0 0 1 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.928 110.8 48.7 -64.7 -43.2 1.8 26.9 10.8 79 81 A L H X S+ 0 0 6 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.892 108.3 54.9 -62.8 -37.7 5.2 25.6 12.0 80 82 A R H X S+ 0 0 71 -4,-2.7 4,-3.2 1,-0.2 -1,-0.2 0.892 105.0 53.4 -63.3 -38.4 4.3 26.7 15.5 81 83 A R H X S+ 0 0 96 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.870 109.2 48.7 -62.2 -38.3 1.0 24.6 15.2 82 84 A V H X S+ 0 0 0 -4,-1.7 4,-1.2 2,-0.2 6,-0.3 0.937 114.3 45.5 -66.2 -46.2 3.1 21.6 14.3 83 85 A A H >X S+ 0 0 3 -4,-2.6 4,-2.8 1,-0.2 3,-0.5 0.912 110.1 53.6 -62.3 -46.7 5.5 22.1 17.2 84 86 A E H 3< S+ 0 0 134 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.857 112.6 45.9 -58.1 -35.2 2.6 22.8 19.7 85 87 A E H 3< S+ 0 0 132 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.735 126.5 25.6 -77.7 -23.9 1.0 19.5 18.6 86 88 A T H << S- 0 0 9 -4,-1.2 -2,-0.2 -3,-0.5 -3,-0.2 0.563 90.3-124.5-120.5 -14.3 4.2 17.4 18.8 87 89 A G < + 0 0 66 -4,-2.8 -4,-0.1 1,-0.3 -3,-0.1 0.424 63.4 143.2 73.1 -2.4 6.7 18.9 21.2 88 90 A L - 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