==== 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, METAL BINDING PROTEIN 08-APR-08 3CS2 . COMPND 2 MOLECULE: PARATHION HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVUNDIMONAS DIMINUTA; . AUTHOR J.KIM,S.C.ALMO . 1322 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 962 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 130 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 1.8 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 . 71 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 159 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 451 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 58 4.4 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 2 2 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 8 18 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 . 2 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 67 0, 0.0 12,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 111.0 -16.7 -0.3 28.8 2 35 A D + 0 0 125 1,-0.1 11,-0.9 10,-0.1 2,-0.4 0.591 360.0 49.1 -95.7 -14.3 -20.0 -2.3 28.7 3 36 A R E -A 12 0A 106 9,-0.2 2,-0.5 324,-0.1 9,-0.2 -0.978 63.0-148.9-135.0 140.8 -19.6 -3.1 25.0 4 37 A I E -A 11 0A 3 7,-2.9 7,-2.8 -2,-0.4 2,-0.4 -0.891 27.5-126.0-101.6 129.1 -17.0 -4.5 22.6 5 38 A N E +A 10 0A 41 -2,-0.5 2,-0.2 5,-0.2 88,-0.2 -0.653 34.0 175.1 -75.9 128.6 -17.2 -3.3 19.0 6 39 A T E > -A 9 0A 5 3,-1.4 3,-1.6 -2,-0.4 125,-0.4 -0.731 49.0 -97.8-122.3 175.3 -17.3 -6.0 16.3 7 40 A V T 3 S+ 0 0 4 84,-2.6 85,-0.1 1,-0.3 74,-0.1 0.612 128.0 46.4 -72.4 -10.4 -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 0.342 127.9 -86.7-105.0 5.2 -21.5 -6.6 13.1 9 42 A G E < S-A 6 0A 25 -3,-1.6 -3,-1.4 122,-0.1 -1,-0.5 -0.658 70.9 -22.8 116.0-177.6 -21.9 -3.9 15.8 10 43 A P E -A 5 0A 59 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.392 55.2-167.7 -70.3 141.7 -21.4 -3.7 19.6 11 44 A I E -A 4 0A 7 -7,-2.8 -7,-2.9 -2,-0.1 2,-0.1 -0.905 24.9-107.0-120.7 158.3 -21.6 -6.9 21.7 12 45 A T E >> -A 3 0A 52 -2,-0.3 3,-0.9 -9,-0.2 4,-0.8 -0.459 33.4-110.6 -76.3 157.5 -21.8 -7.3 25.5 13 46 A I H >> S+ 0 0 46 -11,-0.9 3,-1.0 1,-0.3 4,-0.5 0.890 119.0 52.0 -55.3 -42.3 -18.8 -8.5 27.4 14 47 A S H 34 S+ 0 0 114 1,-0.2 3,-0.3 2,-0.2 -1,-0.3 0.756 99.5 63.2 -71.8 -19.6 -20.5 -11.8 28.1 15 48 A E H <4 S+ 0 0 86 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.723 87.9 73.8 -70.9 -21.4 -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 0.922 71.3 158.5 -62.2 -44.1 -17.6 -12.5 23.6 17 50 A G < + 0 0 16 -4,-0.5 2,-0.2 -3,-0.3 -1,-0.1 -0.146 56.2 12.4 60.4-150.6 -17.2 -16.0 25.2 18 51 A F S S- 0 0 8 43,-0.3 45,-2.1 303,-0.1 46,-1.8 -0.393 85.1-167.5 -56.7 120.1 -14.1 -18.1 24.1 19 52 A T E -b 64 0B 4 298,-2.6 2,-0.6 -2,-0.2 246,-0.2 -0.967 28.4-153.0-130.0 129.1 -11.9 -15.7 22.3 20 53 A L E -b 65 0B 1 44,-2.4 46,-2.2 -2,-0.4 246,-0.2 -0.879 17.1-166.0 -90.8 119.6 -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 0.475 70.6 40.3 -93.6 -4.7 -7.0 -12.6 20.4 22 55 A H E S+ 0 0 2 243,-0.2 246,-1.9 45,-0.1 245,-0.5 -0.831 78.7 120.8-145.9 101.3 -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 39.8-145.1-147.6 170.5 -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 16.3-157.4-138.7 144.5 -6.3 -12.9 10.5 25 58 A I S S- 0 0 0 -2,-0.3 246,-2.6 1,-0.3 247,-0.8 0.894 95.2 -5.1 -71.4 -52.1 -8.9 -13.6 7.9 26 59 A C E -d 272 0C 10 245,-0.2 2,-0.8 244,-0.2 -1,-0.3 -0.968 61.5-148.7-146.4 126.7 -6.3 -12.6 5.3 27 60 A A E +d 273 0C 9 245,-2.7 247,-2.1 -2,-0.4 248,-0.9 -0.873 52.9 117.9 -96.1 113.5 -2.7 -11.3 5.7 28 61 A S - 0 0 1 45,-2.7 2,-0.3 -2,-0.8 46,-0.2 -0.338 59.4 -81.7-142.6-141.9 -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 -0.967 54.3 -71.8-141.6 158.2 -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 -0.257 117.4 -2.5 -50.6 127.5 -3.5 -2.3 1.5 31 64 A G T 3> S+ 0 0 30 44,-0.2 4,-1.8 40,-0.1 -1,-0.3 0.215 103.0 110.4 81.0 -15.8 -5.6 -2.4 -1.7 32 65 A F H <> S+ 0 0 0 -3,-2.0 4,-2.1 1,-0.2 -2,-0.1 0.911 72.0 50.3 -66.4 -47.3 -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 0.873 115.4 44.8 -56.2 -37.7 -7.2 -8.0 -2.3 34 67 A R H 4 S+ 0 0 93 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.818 117.3 44.0 -76.8 -30.8 -9.4 -5.6 -4.3 35 68 A A H < S+ 0 0 0 -4,-1.8 423,-0.4 1,-0.2 -2,-0.2 0.735 131.9 16.2 -82.8 -25.4 -6.8 -5.1 -7.1 36 69 A W >< + 0 0 16 -4,-2.1 3,-1.6 -5,-0.2 4,-0.2 -0.365 63.3 154.8-152.6 59.3 -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 0.735 69.6 73.6 -66.4 -25.3 -8.3 -11.1 -5.9 38 71 A E G > S+ 0 0 93 1,-0.3 3,-1.8 2,-0.2 -5,-0.1 0.655 78.1 76.3 -63.3 -17.0 -7.2 -13.9 -8.4 39 72 A F G < S+ 0 0 40 -3,-1.6 -1,-0.3 1,-0.3 3,-0.1 0.835 102.5 39.1 -62.1 -23.2 -4.0 -14.1 -6.4 40 73 A F G < S- 0 0 28 -3,-2.1 2,-1.8 -4,-0.2 -1,-0.3 -0.022 127.1-100.3-108.5 26.0 -6.2 -16.0 -3.9 41 74 A G S < S- 0 0 57 -3,-1.8 2,-0.3 4,-0.1 3,-0.1 -0.522 90.7 -30.7 80.3 -69.9 -8.2 -17.9 -6.6 42 75 A S > - 0 0 40 -2,-1.8 4,-1.9 1,-0.1 5,-0.2 -0.957 58.8-105.7-163.0 166.3 -10.9 -15.4 -6.2 43 76 A R H > S+ 0 0 61 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.890 123.4 53.8 -63.0 -39.8 -12.5 -13.2 -3.5 44 77 A K H > S+ 0 0 142 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.935 108.2 47.0 -59.2 -46.0 -15.3 -15.7 -3.5 45 78 A A H > S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.866 112.8 50.3 -63.5 -36.3 -13.0 -18.7 -2.9 46 79 A L H X S+ 0 0 5 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.943 111.3 48.1 -68.3 -46.8 -11.2 -16.8 -0.1 47 80 A A H X S+ 0 0 5 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.895 111.7 50.0 -57.9 -45.7 -14.4 -15.9 1.6 48 81 A E H X S+ 0 0 94 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.895 111.3 48.6 -62.2 -41.1 -15.7 -19.5 1.3 49 82 A K H X S+ 0 0 53 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.890 111.4 49.4 -66.4 -42.4 -12.4 -20.9 2.8 50 83 A A H X S+ 0 0 0 -4,-2.5 4,-3.3 2,-0.2 5,-0.2 0.908 110.8 51.2 -65.6 -39.9 -12.5 -18.4 5.7 51 84 A V H X S+ 0 0 25 -4,-2.4 4,-2.9 -5,-0.2 -2,-0.2 0.940 109.4 48.7 -62.1 -45.9 -16.2 -19.3 6.4 52 85 A R H X S+ 0 0 117 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.929 115.4 45.7 -58.1 -46.1 -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 0.931 113.4 47.6 -63.0 -49.4 -12.5 -22.4 8.8 54 87 A L H X S+ 0 0 0 -4,-3.3 4,-2.6 1,-0.2 -1,-0.2 0.876 110.8 53.9 -57.3 -41.3 -14.5 -20.0 11.1 55 88 A R H X S+ 0 0 59 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.907 109.0 47.4 -63.3 -37.8 -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 0.863 111.9 50.0 -71.7 -33.1 -15.0 -25.4 12.3 57 90 A A H <>S+ 0 0 1 -4,-2.0 5,-2.7 2,-0.2 4,-0.3 0.925 110.2 50.6 -68.0 -42.4 -13.5 -23.1 15.0 58 91 A R H ><5S+ 0 0 65 -4,-2.6 3,-1.6 3,-0.2 -2,-0.2 0.917 107.5 54.0 -58.4 -45.7 -17.0 -22.2 16.1 59 92 A A H 3<5S+ 0 0 18 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.898 106.3 52.6 -53.9 -41.7 -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 0.479 133.5 -91.0 -77.1 -1.8 -14.7 -26.4 18.6 61 94 A G T < 5S+ 0 0 0 -3,-1.6 2,-0.5 1,-0.3 -43,-0.3 0.475 75.7 145.3 112.0 2.7 -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 -0.611 15.6 172.7 -77.1 126.7 -14.6 -20.4 19.5 63 96 A R + 0 0 53 -45,-2.1 27,-2.2 -2,-0.5 2,-0.3 0.762 63.6 16.6-102.9 -28.8 -17.1 -17.6 19.9 64 97 A T E -bc 19 90B 1 -46,-1.8 -44,-2.4 25,-0.2 2,-0.3 -0.999 56.3-167.1-148.5 139.6 -15.0 -14.6 18.9 65 98 A I E -bc 20 91B 0 25,-2.5 27,-2.2 -2,-0.3 2,-0.6 -0.940 18.6-137.7-123.4 153.2 -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 -0.947 14.0-151.3-107.8 113.6 -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 -0.783 9.3-169.4 -87.1 108.8 -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 0.015 36.8 134.7 -92.1 28.9 -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 -0.677 38.8-160.3 -77.8 125.5 -5.0 -7.0 10.4 70 103 A T > > - 0 0 0 -2,-0.5 5,-1.9 23,-0.1 3,-1.5 -0.384 39.3 -84.4 -93.3 174.1 -4.2 -3.3 10.1 71 104 A F G > 5S+ 0 0 8 25,-0.7 3,-1.2 1,-0.2 -40,-0.1 0.880 131.4 47.5 -39.7 -51.9 -4.5 -1.0 7.1 72 105 A D G 3 5S+ 0 0 2 24,-0.3 -1,-0.2 1,-0.3 -42,-0.2 0.510 101.3 63.1 -82.5 -4.3 -1.1 -2.2 5.8 73 106 A I G < 5S- 0 0 3 -3,-1.5 -45,-2.7 -44,-0.2 -1,-0.3 0.244 121.9-110.5 -90.7 7.1 -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 0.796 45.5-169.2 72.5 25.2 -4.6 -5.2 3.8 75 108 A R < - 0 0 13 -5,-1.9 2,-0.6 -47,-0.1 -44,-0.2 -0.256 8.0-163.5 -45.2 125.2 -7.5 -5.5 6.2 76 109 A D >> - 0 0 12 1,-0.1 4,-1.9 -50,-0.1 3,-0.5 -0.875 4.1-172.0-117.7 91.7 -10.8 -5.6 4.2 77 110 A V H 3> S+ 0 0 0 -2,-0.6 4,-2.9 1,-0.3 5,-0.2 0.823 83.1 58.2 -62.8 -32.4 -13.4 -4.8 6.8 78 111 A S H 3> S+ 0 0 39 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.941 106.8 50.7 -59.9 -42.6 -16.3 -5.6 4.4 79 112 A L H <> S+ 0 0 2 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.928 109.1 50.4 -60.7 -46.5 -14.8 -9.1 4.0 80 113 A L H X S+ 0 0 3 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.930 111.6 48.3 -53.1 -49.7 -14.6 -9.5 7.8 81 114 A A H X S+ 0 0 14 -4,-2.9 4,-2.2 1,-0.2 5,-0.2 0.930 111.5 50.6 -60.8 -44.9 -18.3 -8.4 8.1 82 115 A E H X S+ 0 0 100 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.922 115.4 40.0 -58.5 -46.5 -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 0.820 112.0 57.1 -78.5 -27.7 -17.5 -13.9 6.8 84 117 A S H X>S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.3 5,-1.1 0.961 111.6 42.8 -60.5 -52.2 -18.5 -13.0 10.4 85 118 A R H <5S+ 0 0 155 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.906 116.7 46.8 -61.7 -46.2 -22.2 -13.0 9.4 86 119 A A H <5S+ 0 0 64 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.898 122.8 33.6 -65.9 -40.0 -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 0.654 102.0-132.4 -87.0 -15.2 -20.0 -18.2 9.9 88 121 A D T <5 + 0 0 77 -4,-1.9 2,-0.4 1,-0.2 -3,-0.2 0.931 60.1 131.9 55.4 52.0 -21.7 -16.6 12.8 89 122 A V < - 0 0 1 -5,-1.1 -1,-0.2 -6,-0.2 -25,-0.2 -0.988 60.9-114.9-124.0 139.8 -18.5 -15.8 14.8 90 123 A H E -c 64 0B 27 -27,-2.2 -25,-2.5 -2,-0.4 2,-0.4 -0.521 31.7-165.2 -71.4 140.0 -17.9 -12.4 16.3 91 124 A I E -c 65 0B 0 -27,-0.2 -84,-2.6 -2,-0.2 2,-0.5 -0.992 9.4-155.1-131.9 126.9 -14.9 -10.6 14.8 92 125 A V E -c 66 0B 0 -27,-2.2 -25,-2.7 -2,-0.4 2,-0.2 -0.866 18.0-144.6 -97.4 126.7 -13.2 -7.6 16.2 93 126 A A - 0 0 0 -2,-0.5 40,-2.3 38,-0.4 41,-0.7 -0.527 12.1-136.6 -90.9 160.6 -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 -0.812 13.4-165.4-119.8 153.2 -8.2 -3.6 14.3 95 128 A T E +e 135 0D 0 39,-2.2 41,-3.0 -2,-0.3 2,-0.2 -0.515 47.5 78.3-112.6-168.5 -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 -0.605 74.6 -81.0 103.1-169.0 -2.9 0.6 13.8 97 130 A L E -e 137 0D 1 39,-1.0 41,-0.6 -2,-0.2 -2,-0.0 -0.983 29.7-163.4-145.4 133.2 0.1 0.0 11.6 98 131 A W - 0 0 30 -2,-0.3 40,-0.2 39,-0.2 52,-0.0 0.121 53.3 -69.1 -95.8-151.6 2.2 -3.1 11.1 99 132 A F S S+ 0 0 70 1,-0.2 48,-0.0 38,-0.1 38,-0.0 0.227 117.5 66.8-102.0 22.8 5.6 -3.1 9.5 100 133 A D + 0 0 11 334,-0.0 -1,-0.2 2,-0.0 335,-0.1 -0.237 63.0 163.2-129.2 49.3 4.7 -2.3 5.8 101 134 A P - 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