==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-AUG-10 3OJG . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR B.XUE,J.Y.CHOW,A.TUNG,R.C.ROBINSON . 323 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13693.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 13 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 33.1 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 1 0 1 2 2 1 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 4 2 1 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 PARALLEL BRIDGES PER LADDER . 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 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 3 A E 0 0 167 0, 0.0 11,-3.6 0, 0.0 12,-0.4 0.000 360.0 360.0 360.0 -84.3 34.3 4.6 -27.3 2 4 A M E -A 11 0A 87 9,-0.3 2,-0.3 10,-0.1 0, 0.0 -0.790 360.0-166.8-115.9 153.5 30.8 6.0 -28.0 3 5 A V E -A 10 0A 11 7,-2.1 7,-2.3 -2,-0.3 2,-0.4 -0.997 28.1-116.5-133.7 141.9 27.2 4.7 -27.7 4 6 A E E +A 9 0A 47 -2,-0.3 2,-0.2 5,-0.2 88,-0.2 -0.646 37.4 177.7 -75.7 128.2 24.1 6.2 -29.2 5 7 A T E > -A 8 0A 2 3,-1.8 3,-2.0 -2,-0.4 133,-0.5 -0.691 50.2 -92.4-117.1 175.0 21.6 7.3 -26.5 6 8 A V T 3 S+ 0 0 1 84,-2.8 85,-0.1 1,-0.3 74,-0.1 0.585 130.5 47.9 -66.5 -6.9 18.2 9.0 -26.9 7 9 A C T 3 S- 0 0 76 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.247 123.9 -94.5-114.3 10.9 20.2 12.2 -26.5 8 10 A G E < S-A 5 0A 19 -3,-2.0 -3,-1.8 130,-0.2 -1,-0.5 -0.596 73.9 -9.5 108.6-171.1 22.9 11.4 -29.0 9 11 A P E -A 4 0A 80 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.392 58.9-177.0 -66.4 133.4 26.4 9.9 -28.7 10 12 A V E -A 3 0A 19 -7,-2.3 -7,-2.1 -2,-0.1 2,-0.1 -0.996 33.7-106.5-130.0 137.5 27.8 9.4 -25.2 11 13 A P E > -A 2 0A 39 0, 0.0 3,-2.2 0, 0.0 -9,-0.3 -0.425 25.2-133.3 -59.9 132.7 31.3 8.2 -24.2 12 14 A V G > S+ 0 0 6 -11,-3.6 3,-1.5 1,-0.3 4,-0.4 0.792 104.1 67.9 -60.9 -26.5 30.9 4.6 -22.9 13 15 A E G 3 S+ 0 0 188 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.664 97.6 52.9 -67.0 -15.3 33.2 5.6 -20.0 14 16 A Q G < S+ 0 0 124 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.350 79.6 92.1-104.7 6.4 30.4 7.9 -18.7 15 17 A L < + 0 0 1 -3,-1.5 47,-0.3 -4,-0.2 74,-0.2 0.887 61.8 168.2 -64.6 -38.8 27.6 5.3 -18.6 16 18 A G + 0 0 17 -4,-0.4 2,-0.2 -3,-0.2 -1,-0.1 -0.171 51.5 13.5 58.4-152.3 28.4 4.4 -15.0 17 19 A K S S- 0 0 55 43,-0.4 45,-3.0 1,-0.1 46,-1.7 -0.362 83.2-169.5 -60.2 124.6 26.0 2.3 -13.0 18 20 A T E -b 63 0B 3 296,-2.6 2,-0.6 43,-0.2 46,-0.2 -0.918 30.8-149.4-128.3 139.8 23.5 0.7 -15.5 19 21 A L E -b 64 0B 0 44,-2.2 46,-2.8 -2,-0.4 3,-0.2 -0.954 18.3-158.5-101.2 121.8 20.3 -1.2 -15.6 20 22 A I S S+ 0 0 3 241,-0.8 2,-0.2 -2,-0.6 242,-0.1 0.575 72.6 26.5 -81.0 -11.8 20.4 -3.4 -18.7 21 23 A H + 0 0 0 240,-0.2 243,-2.2 45,-0.1 242,-0.5 -0.641 70.0 129.0-160.0 94.8 16.7 -4.0 -19.2 22 24 A E - 0 0 1 43,-1.8 2,-0.5 -3,-0.2 46,-0.2 -0.984 38.8-139.4-142.0 150.7 13.7 -1.8 -18.1 23 25 A H E -d 266 0C 3 242,-2.3 244,-2.4 -2,-0.3 245,-0.3 -0.951 14.3-176.0-116.1 121.3 10.7 -0.4 -20.0 24 26 A F E S+ 0 0 1 -2,-0.5 244,-1.7 1,-0.3 2,-0.3 0.951 87.1 15.8 -71.4 -51.1 9.4 3.1 -19.5 25 27 A L E S+d 268 0C 5 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.917 73.1 164.1-115.9 150.7 6.5 2.3 -21.9 26 28 A F E +d 269 0C 7 242,-1.5 244,-2.4 -2,-0.3 2,-0.4 -0.877 6.9 176.5-161.1 135.4 5.3 -1.1 -23.1 27 29 A G - 0 0 0 45,-2.0 244,-0.1 -2,-0.3 47,-0.1 -0.999 31.8-120.0-135.0 142.6 2.1 -2.5 -24.7 28 30 A Y > - 0 0 85 -2,-0.4 3,-1.8 242,-0.3 74,-0.1 -0.643 52.4 -90.4 -71.2 133.1 1.1 -5.9 -26.0 29 31 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 43,-0.1 -0.190 117.6 45.7 -47.2 133.2 0.4 -5.7 -29.7 30 32 A G T > S+ 0 0 51 -3,-0.1 3,-1.3 73,-0.0 4,-0.4 0.128 75.7 109.6 110.4 -13.5 -3.3 -5.0 -30.1 31 33 A F G X S+ 0 0 45 -3,-1.8 3,-1.4 1,-0.3 7,-0.1 0.828 70.1 66.5 -61.5 -28.5 -3.3 -2.2 -27.5 32 34 A Q G > S+ 0 0 105 1,-0.3 3,-0.8 2,-0.1 -1,-0.3 0.802 94.1 58.0 -62.3 -29.7 -3.7 0.2 -30.4 33 35 A G G < S+ 0 0 73 -3,-1.3 3,-0.3 1,-0.2 -1,-0.3 0.606 97.7 60.7 -77.7 -11.8 -7.2 -1.2 -31.1 34 36 A D G <> + 0 0 51 -3,-1.4 4,-1.5 -4,-0.4 3,-0.4 -0.122 67.0 127.5-104.9 33.2 -8.4 -0.4 -27.6 35 37 A V T <4 + 0 0 84 -3,-0.8 4,-0.3 1,-0.2 -1,-0.2 0.803 61.5 62.2 -63.4 -32.5 -7.8 3.3 -28.1 36 38 A T T 4 S+ 0 0 125 -3,-0.3 3,-0.3 1,-0.2 -1,-0.2 0.925 121.8 22.0 -64.6 -41.4 -11.3 4.4 -27.0 37 39 A R T 4 S+ 0 0 170 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.479 131.2 46.8-100.5 -6.5 -10.8 3.0 -23.5 38 40 A G S < S+ 0 0 7 -4,-1.5 233,-0.6 234,-0.2 -2,-0.2 -0.194 70.2 163.2-133.4 45.7 -7.0 3.1 -23.5 39 41 A T - 0 0 76 -4,-0.3 2,-0.6 -3,-0.3 -3,-0.1 -0.300 45.4-107.8 -65.6 146.6 -5.8 6.4 -24.9 40 42 A F - 0 0 72 1,-0.1 2,-1.1 230,-0.1 -1,-0.1 -0.680 24.2-147.7 -78.5 119.0 -2.2 7.3 -24.2 41 43 A R > - 0 0 134 -2,-0.6 4,-2.7 1,-0.2 5,-0.3 -0.751 14.0-168.7 -89.7 94.7 -2.0 10.1 -21.6 42 44 A E H > S+ 0 0 73 -2,-1.1 4,-1.7 1,-0.2 -1,-0.2 0.905 79.8 35.7 -51.9 -57.5 1.1 12.0 -22.8 43 45 A D H > S+ 0 0 100 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.861 118.6 49.1 -72.5 -39.7 1.8 14.3 -19.8 44 46 A E H > S+ 0 0 83 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.890 110.7 50.7 -65.1 -41.0 0.7 11.8 -17.1 45 47 A S H X S+ 0 0 10 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.887 108.0 54.1 -64.9 -37.6 2.8 9.0 -18.5 46 48 A L H X S+ 0 0 21 -4,-1.7 4,-3.1 -5,-0.3 5,-0.2 0.927 106.9 50.2 -62.5 -46.1 5.8 11.4 -18.6 47 49 A R H X S+ 0 0 153 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.930 114.0 46.1 -55.9 -45.5 5.3 12.2 -14.9 48 50 A V H X S+ 0 0 58 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.928 114.4 46.3 -64.6 -47.2 5.2 8.5 -14.1 49 51 A A H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.897 112.2 51.9 -61.9 -41.6 8.2 7.7 -16.3 50 52 A V H X S+ 0 0 17 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.877 107.7 51.5 -64.5 -38.9 10.2 10.6 -14.8 51 53 A E H X S+ 0 0 80 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.870 108.4 51.7 -66.3 -35.3 9.5 9.4 -11.2 52 54 A A H X S+ 0 0 4 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.931 110.0 50.1 -63.6 -44.0 10.7 6.0 -12.2 53 55 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.891 110.0 50.0 -60.1 -42.0 13.9 7.6 -13.5 54 56 A E H X S+ 0 0 45 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.869 107.2 54.2 -67.8 -37.3 14.3 9.6 -10.3 55 57 A K H X S+ 0 0 65 -4,-2.2 4,-0.5 2,-0.2 -1,-0.2 0.896 109.9 47.5 -60.2 -41.9 13.9 6.5 -8.2 56 58 A M H ><>S+ 0 0 0 -4,-2.0 5,-1.9 1,-0.2 3,-1.3 0.911 109.1 54.0 -66.5 -42.0 16.7 4.8 -10.2 57 59 A K H ><5S+ 0 0 77 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.847 99.4 62.0 -59.8 -35.6 18.9 7.9 -9.8 58 60 A R H 3<5S+ 0 0 150 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.715 104.3 49.5 -66.6 -17.7 18.5 7.8 -6.0 59 61 A H T <<5S- 0 0 54 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.261 128.2 -97.6-105.0 12.4 20.2 4.4 -6.1 60 62 A G T < 5S+ 0 0 35 -3,-1.9 -43,-0.4 1,-0.3 -3,-0.2 0.334 71.3 149.7 97.2 -5.9 23.1 5.6 -8.2 61 63 A I < + 0 0 2 -5,-1.9 -1,-0.3 1,-0.2 -43,-0.2 -0.409 14.7 170.3 -66.4 132.9 21.8 4.5 -11.6 62 64 A Q + 0 0 95 -45,-3.0 27,-2.7 1,-0.3 2,-0.4 0.572 63.1 37.7-114.5 -18.9 23.1 6.8 -14.4 63 65 A T E -bc 18 89B 0 -46,-1.7 -44,-2.2 25,-0.2 2,-0.4 -0.998 57.1-170.3-142.5 137.6 22.1 4.7 -17.4 64 66 A V E -bc 19 90B 0 25,-2.7 27,-2.2 -2,-0.4 2,-0.6 -0.995 15.1-146.7-127.9 132.4 19.1 2.6 -18.4 65 67 A V E - c 0 91B 0 -46,-2.8 -43,-1.8 -2,-0.4 27,-0.2 -0.887 15.3-170.9 -94.7 119.8 18.8 0.3 -21.5 66 68 A D E + c 0 92B 4 25,-2.9 27,-0.7 -2,-0.6 2,-0.2 -0.894 7.3 178.6-112.7 97.5 15.2 0.3 -22.6 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 -0.151 13.7 163.7 -94.8 39.9 14.8 -2.4 -25.3 68 70 A T - 0 0 4 -46,-0.2 25,-0.3 -2,-0.2 27,-0.1 -0.359 42.6-113.4 -58.7 126.0 11.1 -2.0 -26.0 69 71 A P > > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 5,-1.3 -0.239 15.2-116.2 -64.9 155.0 10.4 -3.8 -29.2 70 72 A N G > 5S+ 0 0 29 25,-3.6 3,-0.5 1,-0.3 26,-0.2 0.811 117.0 47.0 -54.3 -35.9 9.3 -1.9 -32.3 71 73 A D G 3 5S+ 0 0 13 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.367 102.6 66.1 -91.7 4.5 5.9 -3.7 -32.3 72 74 A C G < 5S- 0 0 0 -3,-1.7 -45,-2.0 -43,-0.1 -1,-0.2 -0.081 126.1 -78.0-118.3 32.1 5.3 -3.2 -28.6 73 75 A G T < 5 - 0 0 15 -3,-0.5 -3,-0.1 1,-0.2 -2,-0.1 0.634 61.2-178.8 87.1 14.0 4.9 0.6 -28.5 74 76 A R < - 0 0 47 -5,-1.3 -1,-0.2 -47,-0.1 -48,-0.1 -0.189 0.9-179.6 -44.4 133.2 8.5 1.8 -28.6 75 77 A N > + 0 0 54 1,-0.1 4,-1.9 -50,-0.1 3,-0.5 -0.703 11.9 176.4-145.6 83.4 8.6 5.6 -28.4 76 78 A P H > S+ 0 0 9 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.859 82.1 55.5 -64.1 -37.6 12.1 7.1 -28.6 77 79 A A H > S+ 0 0 36 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.847 108.0 51.1 -63.8 -31.5 10.9 10.7 -28.6 78 80 A F H > S+ 0 0 2 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.920 108.4 51.0 -68.8 -42.3 9.1 9.9 -25.4 79 81 A L H X S+ 0 0 5 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.892 107.2 54.2 -60.1 -40.6 12.3 8.4 -23.9 80 82 A R H X S+ 0 0 73 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.856 103.3 56.0 -60.6 -37.3 14.2 11.6 -24.9 81 83 A R H X S+ 0 0 99 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.927 109.0 47.5 -61.7 -42.1 11.6 13.7 -23.0 82 84 A V H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 6,-0.3 0.922 114.8 45.5 -62.2 -45.9 12.4 11.6 -19.9 83 85 A A H X S+ 0 0 4 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.909 110.3 51.8 -67.0 -44.4 16.2 11.9 -20.4 84 86 A E H < S+ 0 0 142 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.836 116.2 44.9 -60.8 -30.3 16.1 15.7 -21.1 85 87 A E H < S+ 0 0 117 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.902 126.1 24.3 -78.8 -43.9 14.1 16.0 -17.9 86 88 A T H < S- 0 0 8 -4,-2.4 -3,-0.2 2,-0.1 -2,-0.2 0.645 93.0-122.7-103.9 -20.1 16.1 13.7 -15.5 87 89 A G < + 0 0 62 -4,-2.7 2,-0.2 1,-0.3 -4,-0.1 0.477 61.8 145.1 85.5 2.7 19.6 13.6 -16.9 88 90 A L - 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