==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-SEP-11 3TNB . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR J.AN,Z.ZHANG,Y.ZHANG,Y.FENG,G.WU . 648 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 456 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 9.9 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 . 5 0.8 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 . 31 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 208 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 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 3 3 4 2 2 2 0 2 2 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 4 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 0 186 0, 0.0 11,-2.8 0, 0.0 12,-0.4 0.000 360.0 360.0 360.0 -40.2 -2.4 23.0 28.9 2 4 A M E -A 11 0A 92 9,-0.3 2,-0.3 10,-0.1 0, 0.0 -0.819 360.0-163.6-118.6 153.4 0.8 21.0 28.5 3 5 A V E -A 10 0A 11 7,-2.3 7,-2.3 -2,-0.3 2,-0.5 -0.996 28.5-114.8-131.3 141.6 2.0 17.8 26.8 4 6 A E E +A 9 0A 46 -2,-0.3 2,-0.2 5,-0.2 88,-0.2 -0.631 38.6 174.8 -75.2 122.1 5.2 15.9 27.5 5 7 A T E > -A 8 0A 2 3,-1.8 3,-2.1 -2,-0.5 133,-0.5 -0.673 51.2 -94.3-113.2 175.2 7.7 15.9 24.5 6 8 A V T 3 S+ 0 0 2 84,-2.8 85,-0.1 1,-0.3 74,-0.1 0.621 130.6 49.2 -66.8 -11.2 11.2 14.4 24.3 7 9 A C T 3 S- 0 0 78 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.174 124.3-100.9-108.2 13.5 12.4 17.9 25.2 8 10 A G E < S-A 5 0A 19 -3,-2.1 -3,-1.8 130,-0.2 -1,-0.5 -0.519 72.9 -3.7 99.9-168.6 10.0 18.2 28.2 9 11 A P E -A 4 0A 76 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.355 60.3-178.9 -64.7 132.7 6.6 20.0 28.6 10 12 A V E -A 3 0A 19 -7,-2.3 -7,-2.3 -2,-0.1 2,-0.1 -0.991 35.5-101.8-131.2 138.2 5.3 22.1 25.7 11 13 A P E > -A 2 0A 36 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.411 24.5-135.6 -59.6 131.9 2.1 24.1 25.5 12 14 A V G > S+ 0 0 2 -11,-2.8 3,-1.5 1,-0.3 4,-0.4 0.836 104.8 62.7 -56.9 -34.1 -0.6 22.2 23.6 13 15 A E G 3 S+ 0 0 192 -12,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.605 100.2 54.9 -68.5 -11.0 -1.5 25.5 21.8 14 16 A Q G < S+ 0 0 121 -3,-2.0 -1,-0.3 1,-0.1 -2,-0.2 0.436 80.7 89.4-101.4 -2.1 2.1 25.5 20.3 15 17 A L < + 0 0 2 -3,-1.5 47,-0.3 -4,-0.3 74,-0.2 0.886 62.4 166.1 -62.5 -39.9 1.9 22.0 18.8 16 18 A G + 0 0 20 -4,-0.4 2,-0.2 -3,-0.1 -1,-0.1 -0.224 51.7 15.6 59.6-145.8 0.6 23.4 15.5 17 19 A K S S- 0 0 66 43,-0.5 45,-3.0 301,-0.1 46,-1.8 -0.433 82.4-170.6 -67.5 126.4 0.5 21.2 12.4 18 20 A T E -b 63 0B 3 296,-2.3 2,-0.6 -2,-0.2 46,-0.2 -0.927 31.6-148.4-129.3 138.8 1.1 17.6 13.5 19 21 A L E -b 64 0B 0 44,-2.2 46,-2.6 -2,-0.4 3,-0.3 -0.962 20.1-158.3-100.1 119.6 1.7 14.1 12.1 20 22 A I S S+ 0 0 4 241,-0.7 2,-0.2 -2,-0.6 242,-0.1 0.575 72.7 25.5 -78.6 -12.8 0.0 11.8 14.5 21 23 A H S S+ 0 0 0 240,-0.2 243,-2.1 45,-0.1 242,-0.6 -0.671 71.6 129.4-160.6 94.1 1.9 8.5 13.7 22 24 A E - 0 0 1 43,-1.9 2,-0.5 -3,-0.3 46,-0.2 -0.985 38.5-139.6-141.1 151.6 5.5 8.3 12.3 23 25 A H E -d 266 0C 2 242,-2.3 244,-2.4 -2,-0.3 245,-0.3 -0.954 14.4-176.3-115.6 124.6 8.6 6.4 13.3 24 26 A F E S+ 0 0 0 -2,-0.5 244,-1.3 1,-0.3 2,-0.3 0.924 86.7 14.9 -74.6 -45.6 12.1 7.8 13.3 25 27 A L E S+d 268 0C 6 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.951 71.9 166.2-124.0 147.4 13.5 4.4 14.4 26 28 A F E -d 269 0C 8 242,-1.7 244,-2.8 -2,-0.3 2,-0.4 -0.925 7.1-179.6-158.3 137.9 11.8 1.0 14.4 27 29 A G - 0 0 0 45,-2.2 244,-0.1 -2,-0.3 47,-0.1 -0.999 29.6-120.6-134.9 142.9 12.9 -2.6 14.8 28 30 A Y > - 0 0 35 242,-0.4 3,-2.1 -2,-0.4 4,-0.2 -0.644 51.8 -89.9 -73.5 135.3 11.1 -5.9 14.7 29 31 A P T 3 S+ 0 0 1 0, 0.0 402,-2.3 0, 0.0 -1,-0.1 -0.173 118.1 42.1 -46.6 131.1 11.6 -7.8 18.0 30 32 A G T > S+ 0 0 0 400,-0.2 3,-1.2 401,-0.1 4,-0.4 0.112 77.3 109.6 109.6 -16.8 14.7 -10.0 17.6 31 33 A F G X S+ 0 0 33 -3,-2.1 3,-1.6 1,-0.3 7,-0.1 0.837 70.4 66.5 -57.5 -31.3 16.7 -7.3 15.8 32 34 A Q G > S+ 0 0 56 1,-0.3 3,-0.9 -4,-0.2 -1,-0.3 0.804 94.1 56.8 -61.3 -31.7 18.9 -7.1 19.0 33 35 A G G < S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.2 3,-0.3 0.574 99.4 60.3 -78.2 -8.8 20.2 -10.6 18.5 34 36 A D G <> + 0 0 0 -3,-1.6 4,-2.6 -4,-0.4 3,-0.3 -0.081 66.7 125.2-107.0 31.8 21.5 -9.7 15.0 35 37 A V T <4 + 0 0 52 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.775 62.6 62.6 -63.8 -30.8 23.9 -6.9 16.3 36 38 A T T 4 S+ 0 0 21 -3,-0.3 3,-0.3 1,-0.2 -1,-0.2 0.935 122.8 17.7 -64.2 -46.0 27.0 -8.3 14.7 37 39 A R T 4 S+ 0 0 83 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.648 129.7 51.3 -98.9 -19.3 25.8 -7.9 11.1 38 40 A G S < S+ 0 0 6 -4,-2.6 233,-0.5 -7,-0.1 -1,-0.2 -0.379 77.7 173.8-116.2 53.2 23.0 -5.4 11.8 39 41 A T - 0 0 54 -3,-0.3 2,-0.8 1,-0.1 -3,-0.1 -0.249 37.5-116.0 -62.7 142.9 24.8 -2.8 13.9 40 42 A F - 0 0 72 230,-0.1 2,-1.1 -5,-0.1 -1,-0.1 -0.751 25.6-159.7 -78.2 111.4 23.0 0.4 14.9 41 43 A R > - 0 0 142 -2,-0.8 4,-2.6 1,-0.2 5,-0.2 -0.783 9.9-174.6 -96.1 91.4 25.0 3.2 13.0 42 44 A E H > S+ 0 0 77 -2,-1.1 4,-3.1 1,-0.2 5,-0.2 0.864 74.8 50.9 -61.7 -44.5 23.9 6.1 15.1 43 45 A D H > S+ 0 0 130 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.940 116.2 40.4 -59.8 -50.7 25.6 8.9 13.1 44 46 A E H > S+ 0 0 95 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.899 115.9 52.7 -64.4 -41.4 24.1 7.9 9.8 45 47 A S H X S+ 0 0 11 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.904 109.3 48.4 -59.9 -44.7 20.8 7.1 11.5 46 48 A L H X S+ 0 0 22 -4,-3.1 4,-2.9 2,-0.2 5,-0.2 0.913 110.2 52.3 -62.6 -42.3 20.6 10.6 13.1 47 49 A R H X S+ 0 0 123 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.908 112.9 44.4 -58.3 -44.2 21.4 12.1 9.7 48 50 A V H X S+ 0 0 41 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.925 114.6 48.5 -66.0 -46.6 18.6 10.2 8.1 49 51 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.875 112.1 48.9 -62.6 -39.9 16.2 11.0 10.9 50 52 A V H X S+ 0 0 26 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.891 109.3 53.0 -67.2 -40.1 17.1 14.7 10.8 51 53 A E H X S+ 0 0 91 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.892 109.3 48.7 -61.3 -42.0 16.6 14.7 7.0 52 54 A A H X S+ 0 0 6 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.908 110.7 51.3 -62.0 -43.5 13.1 13.2 7.5 53 55 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.879 109.7 49.6 -61.1 -40.2 12.3 15.8 10.1 54 56 A E H X S+ 0 0 63 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.846 107.0 54.8 -68.8 -35.6 13.4 18.6 7.8 55 57 A K H < S+ 0 0 64 -4,-1.9 4,-0.5 2,-0.2 -2,-0.2 0.895 110.5 46.8 -61.8 -41.3 11.2 17.2 5.0 56 58 A M H ><>S+ 0 0 0 -4,-1.9 5,-2.0 1,-0.2 3,-1.4 0.919 108.8 54.0 -65.7 -45.0 8.3 17.4 7.4 57 59 A K H ><5S+ 0 0 79 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.830 98.3 65.2 -57.1 -35.6 9.2 21.0 8.5 58 60 A R T 3<5S+ 0 0 160 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.732 103.5 46.9 -60.3 -24.4 9.2 22.0 4.8 59 61 A H T < 5S- 0 0 50 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.180 129.6 -95.1-104.8 14.9 5.4 21.3 4.7 60 62 A G T < 5S+ 0 0 34 -3,-1.9 -43,-0.5 1,-0.3 2,-0.2 0.491 70.1 154.4 89.8 6.1 4.8 23.2 7.9 61 63 A I < + 0 0 3 -5,-2.0 -1,-0.3 1,-0.2 -43,-0.2 -0.499 11.6 167.4 -69.3 129.8 4.9 20.2 10.4 62 64 A Q + 0 0 105 -45,-3.0 27,-2.8 -47,-0.3 2,-0.3 0.555 62.8 37.9-113.4 -20.0 5.9 21.4 13.9 63 65 A T E -bc 18 89B 0 -46,-1.8 -44,-2.2 25,-0.2 2,-0.4 -0.993 56.1-172.7-141.0 140.2 5.0 18.2 15.9 64 66 A V E -bc 19 90B 0 25,-2.5 27,-2.5 -2,-0.3 2,-0.6 -1.000 16.5-145.8-131.9 133.6 5.3 14.4 15.3 65 67 A V E - c 0 91B 0 -46,-2.6 -43,-1.9 -2,-0.4 27,-0.2 -0.910 15.6-167.5 -94.6 120.3 3.9 11.7 17.5 66 68 A D E - c 0 92B 3 25,-3.0 27,-0.7 -2,-0.6 -43,-0.1 -0.913 7.8-179.1-110.7 100.8 6.3 8.7 17.4 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 -0.071 15.7 160.8 -97.5 35.4 4.6 5.7 18.9 68 70 A T - 0 0 6 -46,-0.2 25,-0.3 1,-0.1 27,-0.1 -0.357 44.0-116.1 -54.3 120.0 7.4 3.2 18.6 69 71 A P > > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 5,-1.3 -0.240 14.7-116.2 -62.5 152.5 6.6 0.4 21.0 70 72 A N T 3 5S+ 0 0 10 25,-3.6 3,-0.5 1,-0.3 26,-0.2 0.769 118.4 47.7 -55.0 -33.0 8.9 -0.3 24.0 71 73 A D T 3 5S+ 0 0 2 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.347 102.6 66.2 -92.2 5.4 9.6 -3.8 22.5 72 74 A C T < 5S- 0 0 0 -3,-1.9 -45,-2.2 -43,-0.1 -1,-0.2 -0.037 125.5 -79.8-118.8 28.5 10.3 -2.4 19.0 73 75 A G T 5 - 0 0 17 -3,-0.5 -3,-0.1 1,-0.2 -2,-0.1 0.633 60.0-176.9 88.6 15.3 13.5 -0.4 19.7 74 76 A R < - 0 0 32 -5,-1.3 -1,-0.2 -47,-0.1 -48,-0.1 -0.173 1.5-177.5 -45.4 130.0 12.0 2.8 21.2 75 77 A N > + 0 0 54 1,-0.1 4,-1.9 -50,-0.1 3,-0.5 -0.693 12.8 176.2-140.5 82.4 14.9 5.2 21.8 76 78 A P H > S+ 0 0 9 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.847 82.8 55.4 -58.5 -39.0 13.7 8.5 23.5 77 79 A A H > S+ 0 0 34 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.867 107.6 50.1 -62.7 -37.5 17.2 9.9 23.8 78 80 A F H > S+ 0 0 2 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.906 109.2 51.6 -65.0 -42.5 17.7 9.4 20.1 79 81 A L H X S+ 0 0 7 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.889 105.4 56.1 -61.1 -38.6 14.4 11.3 19.4 80 82 A R H X S+ 0 0 74 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.888 104.6 52.8 -60.3 -40.1 15.6 14.1 21.7 81 83 A R H X S+ 0 0 98 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.903 109.9 48.1 -61.1 -42.6 18.7 14.5 19.4 82 84 A V H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 6,-0.3 0.931 114.3 46.5 -60.9 -46.9 16.5 14.7 16.4 83 85 A A H X S+ 0 0 4 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.872 111.1 51.5 -65.0 -40.2 14.3 17.3 18.2 84 86 A E H < S+ 0 0 134 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.870 113.3 45.2 -64.1 -38.4 17.3 19.3 19.4 85 87 A E H < S+ 0 0 133 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.799 126.9 26.4 -75.1 -31.2 18.8 19.5 15.9 86 88 A T H < S- 0 0 9 -4,-1.6 -2,-0.2 -5,-0.1 -3,-0.2 0.646 93.3-124.9-111.4 -22.4 15.6 20.4 14.1 87 89 A G < + 0 0 62 -4,-2.6 -4,-0.1 1,-0.3 2,-0.1 0.501 61.0 144.4 81.0 5.2 13.3 22.2 16.6 88 90 A L - 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