==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-06 2O4Q . COMPND 2 MOLECULE: PARATHION HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVUNDIMONAS DIMINUTA; . AUTHOR J.KIM,U.A.RAMAGOPAL,P.C.TSAI,F.M.RAUSHEL,S.C.ALMO . 1322 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45829.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 965 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 129 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 4 0.3 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 . 74 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 452 34.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 57 4.3 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 15 0 2 10 8 1 3 8 0 8 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 9 17 6 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 . 1 0 0 4 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 . 8 4 0 0 4 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 34 A G 0 0 71 0, 0.0 3,-0.1 0, 0.0 12,-0.1 0.000 360.0 360.0 360.0 108.9 -16.8 -0.2 28.8 2 35 A D + 0 0 125 1,-0.1 11,-0.9 10,-0.1 2,-0.4 0.562 360.0 50.6 -97.8 -16.0 -20.0 -2.2 28.7 3 36 A R E -A 12 0A 105 9,-0.2 2,-0.5 324,-0.1 9,-0.2 -0.978 62.4-149.7-132.2 140.7 -19.6 -3.1 24.9 4 37 A I E -A 11 0A 2 7,-3.0 7,-3.0 -2,-0.4 2,-0.5 -0.887 27.7-126.5-101.8 126.3 -17.0 -4.5 22.5 5 38 A N E +A 10 0A 41 -2,-0.5 88,-0.3 5,-0.2 2,-0.2 -0.681 33.8 174.9 -71.9 128.6 -17.2 -3.3 18.9 6 39 A T E > -A 9 0A 5 3,-1.5 3,-1.7 -2,-0.5 125,-0.4 -0.725 49.1 -97.6-122.7 175.6 -17.3 -6.0 16.3 7 40 A V T 3 S+ 0 0 4 84,-2.7 85,-0.1 1,-0.3 74,-0.1 0.621 127.8 46.3 -73.0 -8.1 -17.7 -6.0 12.5 8 41 A R T 3 S- 0 0 66 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.337 127.7 -86.7-106.9 4.8 -21.5 -6.6 13.1 9 42 A G E < S-A 6 0A 25 -3,-1.7 -3,-1.5 122,-0.1 -1,-0.5 -0.655 70.9 -22.0 117.1-177.3 -21.9 -3.9 15.8 10 43 A P E -A 5 0A 61 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.391 55.2-167.2 -69.3 139.8 -21.4 -3.7 19.6 11 44 A I E -A 4 0A 7 -7,-3.0 -7,-3.0 -2,-0.1 2,-0.1 -0.907 24.3-108.5-117.6 156.3 -21.5 -6.9 21.7 12 45 A T E >> -A 3 0A 51 -2,-0.3 3,-0.8 -9,-0.2 4,-0.8 -0.458 33.0-111.2 -72.6 158.9 -21.8 -7.3 25.5 13 46 A I H >> S+ 0 0 47 -11,-0.9 3,-1.0 1,-0.3 4,-0.5 0.895 119.0 52.9 -58.9 -40.6 -18.8 -8.5 27.4 14 47 A S H 34 S+ 0 0 114 1,-0.2 3,-0.4 2,-0.2 -1,-0.3 0.791 99.4 62.1 -70.9 -20.6 -20.5 -11.8 28.1 15 48 A E H <4 S+ 0 0 87 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.702 88.1 74.8 -70.4 -22.2 -21.3 -12.4 24.4 16 49 A A H << S+ 0 0 2 -3,-1.0 -1,-0.2 -4,-0.8 47,-0.2 0.919 70.4 158.5 -61.8 -45.5 -17.6 -12.5 23.6 17 50 A G < + 0 0 16 -4,-0.5 2,-0.2 -3,-0.4 -1,-0.1 -0.111 56.6 11.8 63.7-151.4 -17.2 -16.0 25.2 18 51 A F S S- 0 0 7 43,-0.3 45,-2.1 303,-0.1 46,-1.9 -0.368 84.6-167.8 -56.0 120.5 -14.2 -18.1 24.1 19 52 A T E -b 64 0B 4 298,-2.4 2,-0.6 44,-0.2 246,-0.2 -0.972 27.8-152.7-131.1 127.6 -11.9 -15.6 22.2 20 53 A L E -b 65 0B 1 44,-2.4 46,-2.2 -2,-0.4 246,-0.2 -0.876 17.5-165.6 -91.0 121.0 -8.9 -16.0 20.0 21 54 A T E S+ 0 0 6 244,-0.8 2,-0.3 -2,-0.6 245,-0.1 0.483 70.6 40.0 -96.5 -2.7 -7.0 -12.6 20.4 22 55 A H E S+ 0 0 2 243,-0.2 246,-1.9 197,-0.1 245,-0.5 -0.849 78.9 121.5-147.8 99.2 -4.5 -12.6 17.5 23 56 A E E -b 67 0B 0 43,-1.7 45,-2.2 -2,-0.3 2,-0.3 -0.925 39.7-145.5-145.6 169.5 -5.8 -14.0 14.2 24 57 A H - 0 0 6 245,-2.1 3,-0.2 -2,-0.3 247,-0.1 -0.997 16.2-157.2-136.7 146.2 -6.3 -12.9 10.5 25 58 A I S S- 0 0 0 -2,-0.3 246,-2.7 1,-0.3 247,-0.8 0.913 95.0 -4.9 -71.7 -53.1 -8.9 -13.6 7.8 26 59 A C E -d 272 0C 10 245,-0.2 2,-0.8 244,-0.2 -1,-0.3 -0.972 61.6-148.4-145.0 125.7 -6.3 -12.6 5.3 27 60 A A E +d 273 0C 8 245,-2.7 247,-2.1 -2,-0.4 248,-0.9 -0.875 53.1 118.7 -93.9 112.7 -2.7 -11.3 5.7 28 61 A S - 0 0 1 45,-2.6 2,-0.3 -2,-0.8 46,-0.2 -0.347 59.2 -83.1-141.2-142.3 -2.2 -9.1 2.6 29 62 A S >> - 0 0 1 45,-0.2 3,-2.0 44,-0.2 4,-0.6 -0.962 54.2 -71.9-142.0 158.5 -1.4 -5.4 1.8 30 63 A A T 34 S- 0 0 9 -2,-0.3 332,-0.1 1,-0.3 334,-0.1 -0.271 117.4 -1.7 -51.0 129.8 -3.5 -2.2 1.5 31 64 A G T 3> S+ 0 0 31 44,-0.2 4,-1.7 331,-0.1 -1,-0.3 0.242 102.9 110.2 82.2 -18.9 -5.6 -2.3 -1.7 32 65 A F H <> S+ 0 0 0 -3,-2.0 4,-2.0 1,-0.2 -2,-0.1 0.908 71.6 50.4 -66.2 -48.8 -4.1 -5.7 -2.8 33 66 A L H < S+ 0 0 6 -4,-0.6 -1,-0.2 1,-0.2 7,-0.1 0.875 115.3 44.8 -53.3 -37.6 -7.2 -8.0 -2.3 34 67 A R H 4 S+ 0 0 91 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.811 117.1 44.0 -77.7 -31.8 -9.4 -5.6 -4.3 35 68 A A H < S+ 0 0 0 -4,-1.7 423,-0.4 1,-0.2 -2,-0.2 0.724 131.9 16.6 -81.2 -26.0 -6.8 -5.1 -7.1 36 69 A W >< + 0 0 16 -4,-2.0 3,-1.6 -5,-0.2 4,-0.2 -0.373 63.4 154.4-150.6 57.9 -5.8 -8.7 -7.5 37 70 A P G > + 0 0 18 0, 0.0 3,-2.1 0, 0.0 9,-0.1 0.754 69.6 73.5 -65.5 -25.5 -8.3 -11.1 -6.0 38 71 A E G > S+ 0 0 94 1,-0.3 3,-1.8 2,-0.2 -5,-0.1 0.662 78.5 76.4 -63.4 -17.3 -7.2 -13.9 -8.4 39 72 A F G < S+ 0 0 41 -3,-1.6 -1,-0.3 1,-0.3 -6,-0.1 0.864 102.6 38.6 -60.4 -24.5 -4.0 -14.1 -6.3 40 73 A F G < S- 0 0 29 -3,-2.1 2,-1.6 -4,-0.2 -1,-0.3 -0.050 127.5 -99.9-107.0 22.1 -6.2 -16.0 -3.8 41 74 A G S < S- 0 0 57 -3,-1.8 2,-0.3 4,-0.1 3,-0.1 -0.510 90.5 -30.0 83.4 -72.7 -8.2 -17.9 -6.6 42 75 A S > - 0 0 39 -2,-1.6 4,-1.8 -5,-0.1 5,-0.2 -0.949 59.1-106.7-158.2 168.8 -11.0 -15.4 -6.2 43 76 A R H > S+ 0 0 57 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.885 123.2 54.4 -64.5 -40.0 -12.5 -13.2 -3.5 44 77 A K H > S+ 0 0 142 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.947 107.9 47.2 -58.3 -45.9 -15.3 -15.7 -3.5 45 78 A A H > S+ 0 0 35 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.854 112.7 50.2 -62.0 -36.3 -13.0 -18.7 -2.9 46 79 A L H X S+ 0 0 5 -4,-1.8 4,-2.5 1,-0.2 5,-0.2 0.944 111.0 48.2 -70.4 -46.5 -11.2 -16.8 -0.1 47 80 A A H X S+ 0 0 4 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.877 111.9 50.0 -55.7 -49.0 -14.4 -15.9 1.6 48 81 A E H X S+ 0 0 95 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.896 111.2 48.5 -59.4 -41.6 -15.7 -19.5 1.3 49 82 A K H X S+ 0 0 54 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.897 111.6 49.3 -65.8 -42.1 -12.4 -20.9 2.8 50 83 A A H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.2 0.910 110.8 51.1 -67.0 -39.1 -12.5 -18.4 5.7 51 84 A V H X S+ 0 0 26 -4,-2.4 4,-3.0 -5,-0.2 -2,-0.2 0.940 109.5 49.0 -62.3 -45.6 -16.2 -19.3 6.4 52 85 A R H X S+ 0 0 119 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.910 115.3 45.4 -56.8 -47.6 -15.4 -23.1 6.5 53 86 A G H X S+ 0 0 12 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.917 113.4 47.8 -63.4 -50.1 -12.5 -22.4 8.8 54 87 A L H X S+ 0 0 0 -4,-3.2 4,-2.8 2,-0.2 -2,-0.2 0.877 110.8 53.9 -55.1 -42.9 -14.5 -20.0 11.1 55 88 A R H X S+ 0 0 62 -4,-3.0 4,-2.5 -5,-0.2 -2,-0.2 0.925 108.8 47.5 -61.7 -35.8 -17.3 -22.6 11.1 56 89 A R H X S+ 0 0 141 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.863 112.1 49.6 -72.6 -34.9 -15.0 -25.3 12.3 57 90 A A H <>S+ 0 0 1 -4,-2.0 5,-2.7 2,-0.2 4,-0.3 0.930 110.3 51.0 -66.9 -43.6 -13.5 -23.0 15.0 58 91 A R H ><5S+ 0 0 65 -4,-2.8 3,-1.6 3,-0.2 -2,-0.2 0.919 107.5 53.5 -56.6 -45.8 -17.0 -22.2 16.1 59 92 A A H 3<5S+ 0 0 17 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.907 106.2 53.1 -56.3 -39.0 -17.8 -26.0 16.3 60 93 A A T 3<5S- 0 0 12 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.482 133.3 -91.2 -78.1 -1.6 -14.7 -26.4 18.5 61 94 A G T < 5S+ 0 0 0 -3,-1.6 2,-0.5 -4,-0.3 -43,-0.3 0.437 75.7 145.6 110.2 5.6 -16.1 -23.6 20.8 62 95 A V < + 0 0 0 -5,-2.7 -1,-0.3 1,-0.2 -43,-0.2 -0.595 15.6 172.6 -77.3 128.8 -14.6 -20.4 19.5 63 96 A R + 0 0 52 -45,-2.1 27,-2.2 -2,-0.5 2,-0.3 0.770 63.5 16.2-106.0 -27.0 -17.1 -17.5 19.9 64 97 A T E -bc 19 90B 1 -46,-1.9 -44,-2.4 25,-0.2 -1,-0.3 -0.999 56.4-167.0-149.3 141.7 -15.0 -14.5 18.9 65 98 A I E -bc 20 91B 0 25,-2.6 27,-2.1 -2,-0.3 2,-0.6 -0.920 18.7-137.1-125.6 153.0 -11.8 -13.9 17.1 66 99 A V E - c 0 92B 0 -46,-2.2 -43,-1.7 -2,-0.3 2,-0.9 -0.956 13.8-151.7-107.5 112.6 -9.8 -10.6 17.0 67 100 A D E -b 23 0B 1 25,-2.7 27,-0.3 -2,-0.6 -43,-0.2 -0.788 9.3-169.6 -86.2 106.0 -8.6 -9.9 13.5 68 101 A V + 0 0 0 -45,-2.2 2,-0.5 -2,-0.9 -1,-0.1 0.020 36.7 134.8 -90.8 28.7 -5.5 -7.9 14.1 69 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.673 38.4-161.1 -75.6 129.1 -5.0 -6.9 10.4 70 103 A T > > - 0 0 0 -2,-0.5 5,-1.9 23,-0.1 3,-1.6 -0.395 39.6 -83.3 -96.7 174.7 -4.2 -3.2 10.1 71 104 A F G > 5S+ 0 0 8 25,-0.7 3,-1.2 1,-0.3 -40,-0.1 0.859 131.3 47.0 -36.9 -54.6 -4.5 -1.0 7.1 72 105 A D G 3 5S+ 0 0 1 1,-0.3 -1,-0.3 24,-0.3 -42,-0.2 0.469 101.3 63.4 -82.4 -5.6 -1.1 -2.2 5.8 73 106 A I G < 5S- 0 0 3 -3,-1.6 -45,-2.6 -44,-0.2 -1,-0.3 0.235 121.9-111.0 -88.8 7.0 -1.9 -5.9 6.4 74 107 A G T < 5 - 0 0 10 -3,-1.2 -45,-0.2 -46,-0.2 -41,-0.2 0.811 45.0-168.6 71.5 24.6 -4.6 -5.1 3.8 75 108 A R < - 0 0 12 -5,-1.9 2,-0.6 -47,-0.1 -44,-0.2 -0.271 7.7-163.5 -43.2 124.5 -7.5 -5.5 6.2 76 109 A D > - 0 0 11 1,-0.1 4,-2.0 -50,-0.1 3,-0.3 -0.900 4.4-172.2-117.7 90.2 -10.8 -5.6 4.2 77 110 A V H > S+ 0 0 0 -2,-0.6 4,-2.8 1,-0.3 5,-0.2 0.846 83.2 58.2 -62.5 -31.3 -13.4 -4.8 6.7 78 111 A S H > S+ 0 0 39 2,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.947 106.6 51.0 -59.9 -43.8 -16.3 -5.6 4.4 79 112 A L H > S+ 0 0 3 -3,-0.3 4,-2.5 1,-0.2 5,-0.3 0.927 109.2 50.1 -58.6 -47.1 -14.8 -9.1 4.0 80 113 A L H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.920 111.7 48.1 -53.2 -51.3 -14.6 -9.5 7.8 81 114 A A H X S+ 0 0 14 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.923 111.5 50.9 -59.2 -45.8 -18.3 -8.4 8.1 82 115 A E H X S+ 0 0 102 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.930 115.6 39.6 -57.1 -47.5 -19.3 -10.8 5.3 83 116 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.819 112.0 57.2 -78.4 -27.3 -17.5 -13.9 6.8 84 117 A S H X>S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.3 5,-1.1 0.961 111.6 43.0 -60.9 -51.6 -18.5 -13.0 10.4 85 118 A R H <5S+ 0 0 156 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.895 116.6 46.7 -61.5 -48.3 -22.2 -13.0 9.4 86 119 A A H <5S+ 0 0 65 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.901 122.9 33.6 -63.8 -39.2 -21.9 -16.2 7.2 87 120 A A H <5S- 0 0 3 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.660 102.0-132.2 -87.3 -17.5 -19.9 -18.2 9.9 88 121 A D T <5 + 0 0 77 -4,-2.0 2,-0.4 1,-0.2 -3,-0.2 0.928 60.2 132.2 57.6 48.3 -21.7 -16.6 12.9 89 122 A V < - 0 0 1 -5,-1.1 -1,-0.2 -6,-0.2 -25,-0.2 -0.990 60.7-115.1-120.1 140.8 -18.5 -15.8 14.8 90 123 A H E -c 64 0B 26 -27,-2.2 -25,-2.6 -2,-0.4 2,-0.4 -0.522 31.7-165.5 -70.8 138.9 -17.8 -12.4 16.3 91 124 A I E -c 65 0B 0 -2,-0.2 -84,-2.7 -27,-0.2 2,-0.5 -0.987 9.3-155.3-130.7 128.7 -14.9 -10.6 14.7 92 125 A V E -c 66 0B 0 -27,-2.1 -25,-2.7 -2,-0.4 2,-0.2 -0.842 18.0-143.9 -98.9 125.7 -13.2 -7.6 16.2 93 126 A A - 0 0 0 -2,-0.5 40,-2.2 38,-0.4 41,-0.7 -0.504 12.3-135.9 -91.3 159.5 -11.4 -5.4 13.7 94 127 A A E -e 134 0D 0 -25,-0.6 41,-0.2 -27,-0.3 2,-0.2 -0.827 13.5-165.8-118.5 151.2 -8.2 -3.6 14.3 95 128 A T E +e 135 0D 0 39,-2.2 41,-3.1 -2,-0.3 2,-0.2 -0.522 47.5 76.8-110.2-168.7 -6.6 -0.2 13.6 96 129 A G E S-e 136 0D 0 39,-0.2 -25,-0.7 -2,-0.2 2,-0.3 -0.608 74.8 -81.0 102.8-167.5 -2.9 0.7 13.8 97 130 A L E -e 137 0D 1 39,-1.1 41,-0.6 -2,-0.2 -2,-0.0 -0.976 29.7-163.3-146.5 136.0 0.1 0.0 11.6 98 131 A W - 0 0 29 -2,-0.3 40,-0.2 39,-0.2 -25,-0.0 0.138 53.5 -68.0-100.2-151.2 2.2 -3.1 11.1 99 132 A F S S+ 0 0 69 1,-0.2 48,-0.0 38,-0.1 -26,-0.0 0.276 117.5 66.8-102.5 23.7 5.6 -3.1 9.5 100 133 A D + 0 0 12 334,-0.0 -1,-0.2 2,-0.0 335,-0.1 -0.219 62.6 163.5-130.2 49.2 4.7 -2.3 5.8 101 134 A P - 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