==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-NOV-11 3URQ . COMPND 2 MOLECULE: PARATHION HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVUNDIMONAS DIMINUTA; . AUTHOR P.TSAI,N.G.FOX,Y.LI,D.P.BARONDEAU,F.M.RAUSHEL . 649 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23036.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 464 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 32 4.9 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 . 218 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 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 8 1 0 5 4 2 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 5 8 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 PARALLEL BRIDGES PER LADDER . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 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 35 A D 0 0 136 0, 0.0 10,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 69.3 8.8 27.3 -5.4 2 36 A R + 0 0 151 8,-1.8 2,-0.4 1,-0.2 9,-0.2 0.849 360.0 43.5-106.6 -57.8 9.7 23.6 -5.6 3 37 A I E S-A 10 0A 5 7,-1.9 7,-2.2 322,-0.1 2,-0.3 -0.828 75.9-126.5-102.4 135.2 12.5 22.7 -3.1 4 38 A N E +A 9 0A 40 -2,-0.4 2,-0.3 5,-0.2 88,-0.2 -0.567 32.1 174.2 -78.5 128.7 12.8 24.0 0.5 5 39 A T E > -A 8 0A 3 3,-0.8 3,-1.2 -2,-0.3 125,-0.5 -0.771 49.0 -99.0-122.9 175.1 16.1 25.7 1.5 6 40 A V T 3 S+ 0 0 2 84,-2.2 85,-0.1 -2,-0.3 74,-0.1 0.587 126.6 48.7 -71.6 -10.6 17.2 27.5 4.6 7 41 A R T 3 S- 0 0 68 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.361 126.4 -91.8-106.2 -1.7 16.4 30.8 2.9 8 42 A G E < -A 5 0A 27 -3,-1.2 -3,-0.8 122,-0.1 -1,-0.5 -0.631 68.9 -20.9 118.3-176.5 13.0 29.6 1.7 9 43 A P E -A 4 0A 62 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.434 57.6-177.6 -72.0 133.2 11.5 27.9 -1.4 10 44 A I E -A 3 0A 11 -7,-2.2 -7,-1.9 -2,-0.2 -8,-1.8 -0.890 27.8-105.6-124.0 158.8 13.5 28.1 -4.7 11 45 A T >> - 0 0 37 -2,-0.3 3,-0.7 -10,-0.2 4,-0.7 -0.397 31.6-109.7 -80.9 161.9 12.7 26.7 -8.2 12 46 A I H >> S+ 0 0 46 1,-0.2 3,-1.0 2,-0.2 4,-0.6 0.892 117.2 56.1 -56.5 -43.6 14.4 23.6 -9.7 13 47 A S H 34 S+ 0 0 106 1,-0.2 -1,-0.2 2,-0.2 3,-0.2 0.729 99.6 60.5 -63.3 -25.6 16.3 25.7 -12.2 14 48 A E H <4 S+ 0 0 95 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.747 90.5 71.0 -74.6 -26.2 17.8 27.9 -9.4 15 49 A A H << + 0 0 2 -3,-1.0 47,-0.2 -4,-0.7 -1,-0.2 0.884 68.4 156.3 -59.1 -45.8 19.5 24.8 -7.8 16 50 A G < + 0 0 20 -4,-0.6 2,-0.5 -3,-0.2 -1,-0.1 -0.203 57.1 20.7 56.0-138.7 22.2 24.3 -10.6 17 51 A F S S- 0 0 28 43,-0.4 45,-2.6 303,-0.1 46,-2.3 -0.464 82.8-168.6 -65.3 115.2 25.4 22.5 -9.6 18 52 A T E -b 63 0B 3 298,-2.7 2,-0.8 -2,-0.5 246,-0.2 -0.919 26.8-155.3-120.7 133.6 24.4 20.5 -6.5 19 53 A L E -b 64 0B 0 44,-2.0 46,-2.5 -2,-0.4 246,-0.2 -0.919 17.1-162.6-102.3 105.3 26.5 18.6 -3.9 20 54 A T E S+ 0 0 5 244,-0.8 2,-0.3 -2,-0.8 245,-0.1 0.511 72.1 38.0 -70.4 -9.6 24.0 16.1 -2.5 21 55 A H E S+ 0 0 2 243,-0.1 246,-1.7 198,-0.1 245,-0.4 -0.786 76.8 126.4-149.5 95.7 25.8 15.1 0.8 22 56 A E E -b 66 0B 0 43,-2.4 45,-2.4 -2,-0.3 2,-0.3 -0.856 37.4-146.6-140.8 171.6 27.7 17.8 2.8 23 57 A H - 0 0 12 245,-1.6 3,-0.2 -2,-0.3 43,-0.1 -0.985 12.7-162.3-141.5 146.0 27.8 19.2 6.3 24 58 A I S S+ 0 0 0 1,-0.4 246,-2.0 -2,-0.3 247,-0.5 0.809 92.7 3.7 -90.6 -40.4 28.5 22.7 7.6 25 59 A C E -d 271 0C 8 245,-0.2 2,-0.8 244,-0.2 -1,-0.4 -0.969 63.1-151.3-149.7 123.3 29.3 21.3 11.0 26 60 A G E +d 272 0C 5 245,-2.8 247,-2.8 -2,-0.3 248,-1.0 -0.862 52.0 118.5 -94.4 107.1 29.4 17.7 12.2 27 61 A S - 0 0 0 45,-2.6 2,-0.3 -2,-0.8 46,-0.1 -0.360 59.0 -84.4-140.4-144.0 28.4 17.8 15.8 28 62 A S > - 0 0 1 45,-0.3 3,-2.2 44,-0.2 4,-0.5 -0.947 57.5 -70.9-140.2 153.8 25.8 16.7 18.4 29 63 A A T 3 S- 0 0 12 42,-0.3 329,-0.1 -2,-0.3 328,-0.1 -0.222 118.2 -2.8 -49.5 124.5 22.4 18.1 19.4 30 64 A G T 3> S+ 0 0 26 44,-0.2 4,-2.0 40,-0.1 -1,-0.3 0.337 99.7 116.9 73.1 -3.1 22.9 21.3 21.4 31 65 A F H <> S+ 0 0 1 -3,-2.2 4,-2.6 2,-0.2 -2,-0.1 0.914 72.8 46.8 -62.1 -51.5 26.7 21.1 21.3 32 66 A L H 4 S+ 0 0 9 -4,-0.5 -1,-0.2 41,-0.2 7,-0.1 0.865 113.0 51.6 -60.6 -35.7 27.5 24.3 19.2 33 67 A H H 4 S+ 0 0 84 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.924 118.4 36.5 -68.0 -40.4 25.1 26.3 21.4 34 68 A A H < S+ 0 0 0 -4,-2.0 419,-0.4 1,-0.2 -2,-0.2 0.718 131.2 23.1 -87.1 -25.2 26.7 25.1 24.7 35 69 A W >< + 0 0 2 -4,-2.6 3,-1.3 -5,-0.2 4,-0.3 -0.453 59.9 152.9-142.7 66.5 30.4 24.9 23.7 36 70 A P G > S+ 0 0 20 0, 0.0 3,-1.7 0, 0.0 9,-0.1 0.801 70.8 71.4 -67.6 -22.2 31.2 27.2 20.7 37 71 A E G > S+ 0 0 58 1,-0.3 3,-1.5 2,-0.2 -5,-0.1 0.626 79.9 75.0 -66.9 -15.5 34.8 27.6 21.9 38 72 A F G < S+ 0 0 42 -3,-1.3 -1,-0.3 1,-0.3 -6,-0.1 0.831 102.9 39.7 -63.0 -32.9 35.4 24.0 20.9 39 73 A F G < S- 0 0 31 -3,-1.7 2,-1.3 -4,-0.3 -1,-0.3 0.026 129.4 -99.1-102.0 21.4 35.5 25.3 17.3 40 74 A G S < S- 0 0 56 -3,-1.5 2,-0.3 4,-0.1 3,-0.1 -0.589 89.4 -28.6 94.3 -67.9 37.4 28.4 18.4 41 75 A S > - 0 0 46 -2,-1.3 4,-1.8 1,-0.1 5,-0.1 -0.929 62.2-104.4-166.9 165.7 34.2 30.5 18.5 42 76 A R H > S+ 0 0 69 -2,-0.3 4,-2.4 2,-0.2 5,-0.1 0.912 123.8 53.3 -66.5 -39.0 30.9 30.5 16.7 43 77 A K H > S+ 0 0 149 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.888 107.1 50.3 -62.0 -42.8 32.1 33.5 14.7 44 78 A A H > S+ 0 0 38 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.888 111.3 48.7 -64.9 -38.5 35.3 31.6 13.6 45 79 A L H X S+ 0 0 5 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.913 111.5 49.5 -67.1 -43.6 33.2 28.6 12.5 46 80 A V H X S+ 0 0 14 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.942 111.5 49.0 -59.6 -51.3 30.8 30.9 10.5 47 81 A E H X S+ 0 0 86 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.848 112.0 48.1 -58.3 -38.5 33.8 32.7 8.8 48 82 A K H X S+ 0 0 62 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.897 113.8 47.9 -69.9 -39.7 35.4 29.4 7.9 49 83 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.900 112.5 47.8 -68.1 -40.6 32.1 28.1 6.5 50 84 A V H X S+ 0 0 13 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.925 112.7 48.6 -67.3 -44.8 31.4 31.3 4.5 51 85 A R H X S+ 0 0 116 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.911 113.5 47.7 -61.6 -44.9 35.0 31.3 3.0 52 86 A G H X S+ 0 0 13 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.899 113.8 45.2 -64.7 -44.1 34.7 27.6 2.1 53 87 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.816 112.0 52.9 -70.4 -31.9 31.3 27.9 0.5 54 88 A R H X S+ 0 0 139 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.893 110.2 47.7 -68.3 -40.4 32.4 31.1 -1.4 55 89 A R H X S+ 0 0 152 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.852 111.7 51.2 -68.3 -32.6 35.4 29.2 -2.8 56 90 A A H <>S+ 0 0 0 -4,-1.7 5,-2.1 2,-0.2 4,-0.4 0.888 109.4 49.7 -71.3 -38.0 33.0 26.4 -3.7 57 91 A R H ><5S+ 0 0 87 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.859 106.0 56.2 -68.2 -35.9 30.7 28.9 -5.5 58 92 A A H 3<5S+ 0 0 93 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.757 107.2 51.3 -66.7 -24.9 33.7 30.3 -7.4 59 93 A A T 3<5S- 0 0 29 -4,-0.8 -1,-0.3 -3,-0.3 -2,-0.2 0.543 134.1 -86.0 -89.4 -11.5 34.4 26.8 -8.7 60 94 A G T < 5S+ 0 0 24 -3,-0.9 -43,-0.4 -4,-0.4 -3,-0.2 0.147 80.7 135.9 129.2 -20.8 30.8 26.3 -9.9 61 95 A V < + 0 0 0 -5,-2.1 -1,-0.3 1,-0.2 -43,-0.2 -0.321 15.7 166.5 -63.8 133.1 28.7 25.0 -6.9 62 96 A R + 0 0 86 -45,-2.6 27,-2.3 1,-0.4 2,-0.3 0.599 65.1 25.2-117.3 -26.6 25.3 26.7 -6.5 63 97 A T E -bc 18 89B 0 -46,-2.3 -44,-2.0 25,-0.2 -1,-0.4 -0.986 55.7-171.9-143.4 144.7 23.7 24.4 -4.0 64 98 A I E -bc 19 90B 0 25,-2.2 27,-2.2 -2,-0.3 2,-0.6 -0.965 20.0-137.9-131.5 149.9 24.7 21.9 -1.2 65 99 A V E - c 0 91B 0 -46,-2.5 -43,-2.4 -2,-0.3 2,-0.9 -0.959 14.8-150.3-110.2 111.2 22.5 19.6 0.7 66 100 A D E -b 22 0B 1 25,-2.4 27,-0.3 -2,-0.6 -43,-0.2 -0.779 10.5-170.6 -83.3 109.6 23.5 19.6 4.4 67 101 A V + 0 0 0 -45,-2.4 2,-0.4 -2,-0.9 -44,-0.1 0.090 38.1 131.9 -90.1 22.5 22.6 16.1 5.6 68 102 A S - 0 0 0 -46,-0.2 25,-0.6 5,-0.1 2,-0.2 -0.621 40.7-160.0 -77.8 127.5 23.2 16.9 9.3 69 103 A T > > - 0 0 0 -2,-0.4 5,-2.2 23,-0.1 3,-1.1 -0.434 37.5 -84.4 -98.4 178.5 20.3 15.7 11.4 70 104 A F G > 5S+ 0 0 6 25,-0.7 3,-1.0 1,-0.3 -40,-0.1 0.891 131.7 41.6 -46.9 -52.1 19.1 16.6 14.9 71 105 A D G 3 5S+ 0 0 2 1,-0.3 -42,-0.3 24,-0.3 -1,-0.3 0.530 105.4 64.0 -78.3 -10.1 21.6 14.2 16.5 72 106 A C G < 5S- 0 0 2 -3,-1.1 -45,-2.6 -44,-0.2 -1,-0.3 0.155 123.7-103.0 -96.7 15.1 24.4 15.2 14.1 73 107 A G T < 5 - 0 0 10 -3,-1.0 -45,-0.3 1,-0.2 -41,-0.2 0.619 51.6-176.3 74.2 18.7 24.2 18.7 15.6 74 108 A R < - 0 0 10 -5,-2.2 2,-0.5 -47,-0.1 -44,-0.2 -0.186 7.4-173.8 -50.2 124.2 22.3 20.4 12.8 75 109 A D >> - 0 0 25 1,-0.1 4,-2.0 -50,-0.1 3,-0.8 -0.909 5.1-171.0-124.6 96.4 21.9 24.1 13.7 76 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.6 1,-0.2 5,-0.1 0.759 85.0 60.2 -62.1 -25.7 19.6 25.6 11.0 77 111 A S H 3> S+ 0 0 56 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.841 107.5 46.3 -70.4 -31.9 20.3 29.2 12.1 78 112 A L H <> S+ 0 0 2 -3,-0.8 4,-2.6 2,-0.2 5,-0.2 0.910 112.5 50.2 -72.6 -45.1 24.0 28.5 11.4 79 113 A L H X S+ 0 0 4 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.909 112.2 48.3 -58.7 -41.8 23.1 27.0 8.0 80 114 A A H X S+ 0 0 10 -4,-2.6 4,-2.1 2,-0.2 5,-0.2 0.918 111.7 48.7 -65.4 -46.1 20.9 30.1 7.3 81 115 A E H X S+ 0 0 92 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.923 115.7 42.4 -61.9 -47.5 23.6 32.6 8.2 82 116 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.855 112.4 54.9 -71.0 -31.1 26.3 30.9 6.1 83 117 A S H X>S+ 0 0 0 -4,-2.1 5,-1.6 -5,-0.2 4,-1.4 0.917 111.5 43.2 -65.1 -48.0 24.0 30.3 3.2 84 118 A R H <5S+ 0 0 151 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.895 115.7 48.5 -66.0 -42.6 23.0 34.0 3.0 85 119 A A H <5S+ 0 0 42 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.807 120.3 35.8 -70.7 -32.4 26.6 35.2 3.4 86 120 A A H <5S- 0 0 5 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.617 102.0-131.3 -94.9 -15.4 28.1 32.9 0.8 87 121 A D T <5 + 0 0 83 -4,-1.4 2,-0.4 1,-0.3 -3,-0.2 0.903 62.2 132.4 61.3 45.5 25.1 33.1 -1.5 88 122 A V < - 0 0 0 -5,-1.6 -1,-0.3 -6,-0.2 -25,-0.2 -0.995 60.6-117.9-124.7 130.7 24.9 29.3 -1.9 89 123 A H E -c 63 0B 25 -27,-2.3 -25,-2.2 -2,-0.4 2,-0.4 -0.447 29.4-163.8 -70.0 136.2 21.6 27.4 -1.5 90 124 A I E -c 64 0B 0 -27,-0.2 -84,-2.2 -2,-0.1 2,-0.5 -0.986 7.8-153.8-127.4 123.4 21.5 25.0 1.4 91 125 A V E -c 65 0B 1 -27,-2.2 -25,-2.4 -2,-0.4 2,-0.2 -0.834 18.5-143.9 -96.6 126.2 18.9 22.2 1.7 92 126 A A - 0 0 0 -2,-0.5 40,-2.7 38,-0.4 41,-0.8 -0.536 11.7-137.5 -89.1 158.7 18.4 21.2 5.4 93 127 A A E -e 133 0D 0 -25,-0.6 2,-0.2 -27,-0.3 41,-0.2 -0.793 14.1-167.0-120.2 157.2 17.6 17.7 6.6 94 128 A T E +e 134 0D 0 39,-1.9 41,-3.3 -2,-0.3 2,-0.2 -0.607 48.1 78.0-119.9-174.8 15.4 15.9 9.0 95 129 A G E S-e 135 0D 0 39,-0.2 -25,-0.7 -2,-0.2 2,-0.3 -0.666 76.9 -77.5 107.5-170.0 15.8 12.2 10.1 96 130 A L - 0 0 2 39,-1.2 41,-0.3 -2,-0.2 -2,-0.1 -0.993 34.4-160.4-137.4 141.1 18.2 10.6 12.6 97 131 A W - 0 0 31 -2,-0.3 40,-0.3 39,-0.2 -29,-0.0 0.079 50.3 -64.2 -98.0-152.0 21.9 9.6 12.2 98 132 A I S S+ 0 0 62 1,-0.2 41,-0.0 38,-0.1 48,-0.0 0.491 121.3 57.4 -83.9 -1.3 24.1 7.1 14.2 99 133 A D + 0 0 14 330,-0.0 -1,-0.2 2,-0.0 331,-0.1 -0.378 65.7 167.3-127.3 56.9 23.9 8.9 17.6 100 134 A P - 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