==== 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 31-JAN-07 2OQL . COMPND 2 MOLECULE: PARATHION HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVUNDIMONAS DIMINUTA; . AUTHOR J.KIM,P.TSAI,F.M.RAUSHEL,S.C.ALMO . 660 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23299.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 483 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.5 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 . 36 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 225 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 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 8 0 0 6 4 2 1 3 0 3 1 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 9 3 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 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 . 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 36 A R 0 0 173 0, 0.0 2,-0.5 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 152.6 -18.7 -10.2 83.1 2 37 A I E -A 9 0A 3 7,-3.0 7,-2.8 322,-0.1 2,-0.5 -0.859 360.0-127.1-103.7 123.0 -16.7 -12.9 81.4 3 38 A N E +A 8 0A 45 -2,-0.5 88,-0.3 5,-0.2 2,-0.2 -0.579 33.5 175.3 -77.0 123.4 -18.4 -14.5 78.3 4 39 A T E > -A 7 0A 4 3,-1.3 3,-1.4 -2,-0.5 125,-0.4 -0.704 48.8 -99.1-114.7 170.9 -18.6 -18.3 78.4 5 40 A V T 3 S+ 0 0 5 84,-2.7 85,-0.1 1,-0.3 74,-0.1 0.692 127.5 46.9 -67.1 -16.4 -20.2 -20.7 75.9 6 41 A R T 3 S- 0 0 78 1,-0.4 -1,-0.3 83,-0.3 84,-0.1 0.440 129.1 -80.9 -98.3 -4.0 -23.2 -20.8 78.3 7 42 A G E < -A 4 0A 26 -3,-1.4 -3,-1.3 122,-0.1 -1,-0.4 -0.667 69.5 -31.6 126.8 175.1 -23.4 -17.0 78.7 8 43 A P E -A 3 0A 66 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.424 56.4-164.5 -66.8 135.1 -21.7 -14.2 80.8 9 44 A I E -A 2 0A 9 -7,-2.8 -7,-3.0 -2,-0.1 2,-0.1 -0.879 18.1-116.3-117.6 154.4 -20.4 -15.1 84.2 10 45 A T >> - 0 0 41 -2,-0.3 3,-1.2 -9,-0.2 4,-0.7 -0.464 31.5-107.4 -80.6 161.9 -19.4 -12.9 87.1 11 46 A I H >> S+ 0 0 93 1,-0.3 3,-1.0 2,-0.2 4,-0.6 0.871 120.5 59.7 -52.5 -40.0 -15.8 -12.9 88.5 12 47 A S H 34 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.764 102.4 53.9 -63.4 -27.0 -17.1 -14.7 91.6 13 48 A E H <4 S+ 0 0 81 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.664 89.0 75.9 -81.2 -21.5 -18.3 -17.7 89.4 14 49 A A H << + 0 0 0 -3,-1.0 47,-0.2 -4,-0.7 -1,-0.2 0.886 66.1 162.1 -65.6 -41.3 -15.0 -18.4 87.5 15 50 A G < + 0 0 23 -4,-0.6 2,-0.2 -3,-0.2 -1,-0.1 -0.123 58.0 10.1 55.8-152.0 -13.3 -20.2 90.4 16 51 A F S S- 0 0 31 43,-0.4 45,-2.7 303,-0.1 46,-2.3 -0.424 83.3-168.5 -60.4 121.0 -10.2 -22.4 89.7 17 52 A T E -b 62 0B 3 298,-2.8 2,-0.6 44,-0.2 246,-0.2 -0.980 25.0-155.0-128.4 123.4 -9.5 -21.6 86.0 18 53 A L E -b 63 0B 0 44,-2.3 46,-2.3 -2,-0.4 3,-0.2 -0.874 16.8-164.2 -90.5 119.5 -7.1 -23.3 83.5 19 54 A T E S+ 0 0 5 244,-0.9 2,-0.3 -2,-0.6 245,-0.1 0.460 70.1 43.3 -97.7 -2.2 -6.3 -20.5 81.1 20 55 A H E S+ 0 0 2 243,-0.2 246,-1.8 45,-0.1 245,-0.4 -0.750 78.1 121.7-145.0 95.8 -4.8 -22.4 78.1 21 56 A E E -b 65 0B 0 43,-2.1 45,-2.1 -2,-0.3 2,-0.3 -0.872 40.2-144.6-144.3 168.7 -6.7 -25.6 77.1 22 57 A H - 0 0 7 245,-1.6 3,-0.2 -2,-0.3 248,-0.1 -0.997 14.6-159.3-140.3 139.6 -8.5 -27.2 74.1 23 58 A I S S- 0 0 0 -2,-0.3 246,-2.3 1,-0.3 247,-0.5 0.893 93.7 -0.9 -73.2 -46.9 -11.6 -29.4 73.8 24 59 A C E -d 270 0C 11 245,-0.2 2,-0.9 244,-0.2 -1,-0.3 -0.934 61.1-149.7-149.2 121.4 -10.3 -30.5 70.3 25 60 A G E +d 271 0C 3 245,-2.7 247,-2.9 -2,-0.3 248,-0.8 -0.810 54.0 117.8 -89.4 105.3 -7.2 -29.4 68.4 26 61 A S - 0 0 1 45,-2.8 2,-0.3 -2,-0.9 46,-0.2 -0.355 60.1 -85.2-140.8-144.3 -8.3 -29.7 64.7 27 62 A S >> - 0 0 2 45,-0.2 3,-2.0 44,-0.2 4,-0.6 -0.960 54.1 -74.4-141.1 154.0 -8.9 -27.6 61.6 28 63 A A T 34 S- 0 0 10 -2,-0.3 332,-0.1 42,-0.3 333,-0.1 -0.262 116.6 -1.1 -50.9 130.8 -11.8 -25.5 60.3 29 64 A G T 3> S+ 0 0 26 44,-0.2 4,-1.9 331,-0.1 -1,-0.3 0.284 103.2 111.1 75.1 -8.7 -14.7 -27.7 59.0 30 65 A F H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.2 -2,-0.1 0.920 71.4 50.4 -71.4 -46.9 -12.7 -30.9 59.8 31 66 A L H < S+ 0 0 9 -4,-0.6 -1,-0.2 1,-0.2 7,-0.1 0.891 115.0 45.1 -54.9 -42.2 -14.8 -32.3 62.7 32 67 A R H 4 S+ 0 0 105 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.847 117.9 43.3 -72.7 -33.1 -18.0 -31.9 60.6 33 68 A A H < S+ 0 0 0 -4,-1.9 423,-0.5 1,-0.2 -2,-0.2 0.819 130.7 19.1 -80.9 -32.8 -16.5 -33.4 57.4 34 69 A W >< + 0 0 14 -4,-2.6 3,-1.7 -5,-0.2 4,-0.3 -0.440 64.2 154.2-142.2 59.8 -14.6 -36.3 58.9 35 70 A P G > S+ 0 0 19 0, 0.0 3,-1.8 0, 0.0 9,-0.1 0.807 70.8 70.8 -65.8 -25.8 -16.0 -37.1 62.4 36 71 A E G > S+ 0 0 81 1,-0.3 3,-2.2 2,-0.2 -5,-0.1 0.720 80.1 74.9 -61.4 -23.0 -14.8 -40.8 62.0 37 72 A F G < S+ 0 0 35 -3,-1.7 -1,-0.3 1,-0.3 -6,-0.1 0.854 102.8 40.7 -53.3 -33.1 -11.3 -39.5 62.4 38 73 A F G < S- 0 0 29 -3,-1.8 2,-1.3 -4,-0.3 -1,-0.3 0.153 126.7-102.7 -98.7 18.1 -12.2 -39.1 66.1 39 74 A G S < S- 0 0 56 -3,-2.2 2,-0.3 4,-0.1 3,-0.1 -0.579 90.0 -30.4 84.3 -66.2 -14.1 -42.5 66.1 40 75 A S > - 0 0 46 -2,-1.3 4,-1.9 1,-0.1 5,-0.1 -0.937 61.4-103.5-163.8 168.5 -17.3 -40.4 66.0 41 76 A R H > S+ 0 0 62 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.908 123.6 53.6 -62.3 -41.4 -18.5 -37.0 67.1 42 77 A K H > S+ 0 0 151 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.927 108.3 48.0 -57.8 -47.9 -20.3 -38.8 69.9 43 78 A A H > S+ 0 0 35 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.876 112.0 50.2 -62.0 -40.6 -17.2 -40.6 71.1 44 79 A L H X S+ 0 0 5 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.936 111.6 47.9 -63.7 -47.3 -15.2 -37.3 71.0 45 80 A A H X S+ 0 0 6 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.913 111.2 50.7 -59.0 -43.3 -17.9 -35.6 73.1 46 81 A E H X S+ 0 0 96 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.894 110.7 49.2 -61.6 -41.5 -18.0 -38.5 75.6 47 82 A K H X S+ 0 0 56 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.900 112.4 47.7 -64.6 -44.2 -14.2 -38.4 76.0 48 83 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.911 112.3 49.4 -62.5 -45.7 -14.3 -34.6 76.6 49 84 A V H X S+ 0 0 16 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.935 111.0 49.0 -62.9 -46.6 -17.1 -34.9 79.1 50 85 A R H X S+ 0 0 144 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.902 114.1 48.2 -53.0 -45.2 -15.3 -37.7 81.0 51 86 A G H X S+ 0 0 15 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.883 111.9 46.2 -68.4 -43.7 -12.2 -35.5 81.0 52 87 A L H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 -1,-0.2 0.882 110.7 53.9 -66.6 -38.9 -13.9 -32.3 82.2 53 88 A R H X S+ 0 0 143 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.902 109.1 49.5 -62.3 -39.9 -15.7 -34.2 84.9 54 89 A R H X S+ 0 0 184 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.914 111.9 47.7 -63.3 -43.5 -12.3 -35.5 86.1 55 90 A A H <>S+ 0 0 0 -4,-2.1 5,-2.7 2,-0.2 3,-0.4 0.922 112.2 50.4 -60.6 -46.0 -10.9 -31.9 86.1 56 91 A R H ><5S+ 0 0 81 -4,-3.1 3,-1.4 1,-0.2 -2,-0.2 0.885 107.2 53.1 -59.8 -42.7 -14.0 -30.7 88.0 57 92 A A H 3<5S+ 0 0 93 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.761 106.9 53.2 -64.3 -29.0 -13.6 -33.4 90.6 58 93 A A T 3<5S- 0 0 26 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.417 135.0 -89.5 -84.6 -0.2 -10.0 -32.3 91.1 59 94 A G T < 5S+ 0 0 25 -3,-1.4 -43,-0.4 1,-0.3 -3,-0.2 0.363 77.6 143.8 113.1 -3.6 -11.3 -28.7 91.6 60 95 A V < + 0 0 0 -5,-2.7 -1,-0.3 1,-0.1 -43,-0.2 -0.471 14.7 169.4 -71.7 136.6 -11.4 -27.1 88.2 61 96 A R + 0 0 89 -45,-2.7 27,-2.6 1,-0.4 2,-0.3 0.677 63.0 22.2-115.4 -29.2 -14.3 -24.7 87.6 62 97 A T E -bc 17 88B 1 -46,-2.3 -44,-2.3 25,-0.2 -1,-0.4 -0.995 56.4-166.6-140.1 140.6 -13.5 -23.0 84.3 63 98 A I E -bc 18 89B 0 25,-2.7 27,-2.5 -2,-0.3 2,-0.7 -0.955 17.6-139.4-120.0 152.5 -11.3 -23.7 81.3 64 99 A V E - c 0 90B 0 -46,-2.3 -43,-2.1 -2,-0.4 2,-1.0 -0.941 14.1-153.7-106.0 112.5 -10.3 -21.3 78.6 65 100 A D E -b 21 0B 1 25,-2.6 27,-0.4 -2,-0.7 -43,-0.2 -0.783 9.9-172.4 -87.4 103.9 -10.5 -23.0 75.3 66 101 A V + 0 0 0 -45,-2.1 2,-0.4 -2,-1.0 -44,-0.1 0.153 35.7 135.2 -88.3 19.3 -8.0 -21.1 73.2 67 102 A S - 0 0 1 -46,-0.3 25,-0.6 4,-0.1 2,-0.1 -0.566 40.3-157.4 -67.0 121.9 -8.9 -22.9 69.9 68 103 A T > > - 0 0 0 -2,-0.4 5,-1.9 23,-0.1 3,-1.2 -0.381 37.8 -85.7 -87.0 170.8 -9.2 -20.4 67.1 69 104 A F G > 5S+ 0 0 6 25,-0.6 3,-1.4 1,-0.2 26,-0.1 0.900 131.8 47.4 -32.3 -55.5 -11.2 -20.7 63.8 70 105 A D G 3 5S+ 0 0 2 1,-0.3 -42,-0.3 24,-0.3 -1,-0.2 0.557 100.4 64.0 -82.6 -10.8 -8.1 -22.5 62.2 71 106 A I G < 5S- 0 0 6 -3,-1.2 -45,-2.8 -44,-0.2 -1,-0.3 0.287 121.3-110.3 -81.5 6.0 -7.7 -24.8 65.2 72 107 A G T < 5 - 0 0 11 -3,-1.4 -45,-0.2 -46,-0.2 -3,-0.2 0.752 47.2-171.5 69.9 23.3 -11.2 -26.1 64.1 73 108 A R < - 0 0 11 -5,-1.9 2,-0.5 -47,-0.1 -1,-0.2 -0.233 8.0-167.3 -44.9 127.6 -12.9 -24.6 67.2 74 109 A D >> - 0 0 11 1,-0.1 4,-1.9 -50,-0.1 3,-0.8 -0.885 5.5-172.6-125.7 93.9 -16.5 -25.9 67.2 75 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.3 5,-0.2 0.744 82.9 63.2 -64.2 -25.7 -18.3 -23.8 69.8 76 111 A S H 3> S+ 0 0 43 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.902 106.2 45.8 -62.5 -39.8 -21.5 -25.9 69.5 77 112 A L H <> S+ 0 0 2 -3,-0.8 4,-2.7 2,-0.2 5,-0.3 0.911 110.0 54.1 -68.5 -42.7 -19.3 -28.8 70.9 78 113 A L H X S+ 0 0 4 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.936 109.9 47.0 -54.9 -49.0 -17.9 -26.6 73.6 79 114 A A H X S+ 0 0 7 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.915 111.1 52.7 -61.3 -42.7 -21.4 -25.7 74.7 80 115 A E H X S+ 0 0 100 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.941 115.6 38.1 -57.4 -51.8 -22.5 -29.3 74.7 81 116 A V H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.880 112.4 57.9 -74.2 -32.4 -19.6 -30.6 76.8 82 117 A S H X>S+ 0 0 0 -4,-2.8 5,-1.4 -5,-0.3 4,-1.3 0.940 111.9 42.1 -57.9 -48.3 -19.7 -27.5 79.1 83 118 A R H <5S+ 0 0 152 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.854 116.2 48.7 -66.0 -40.0 -23.3 -28.2 80.0 84 119 A A H <5S+ 0 0 42 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.854 121.2 33.8 -70.1 -36.0 -22.7 -32.0 80.3 85 120 A A H <5S- 0 0 5 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.557 100.9-128.1 -96.2 -9.0 -19.7 -31.6 82.6 86 121 A D T <5 + 0 0 80 -4,-1.3 2,-0.4 -5,-0.2 -3,-0.2 0.918 64.0 131.9 52.4 51.5 -20.8 -28.5 84.5 87 122 A V < - 0 0 0 -5,-1.4 -1,-0.2 -6,-0.2 -25,-0.2 -0.994 60.1-119.4-127.6 134.1 -17.5 -26.7 83.8 88 123 A H E -c 62 0B 28 -27,-2.6 -25,-2.7 -2,-0.4 2,-0.4 -0.509 28.8-162.8 -71.1 138.8 -17.4 -23.1 82.4 89 124 A I E -c 63 0B 0 -27,-0.2 -84,-2.7 -2,-0.2 2,-0.5 -0.989 7.8-156.3-126.6 122.0 -15.7 -22.8 79.0 90 125 A V E -c 64 0B 0 -27,-2.5 -25,-2.6 -2,-0.4 2,-0.2 -0.864 18.2-145.3 -89.7 126.6 -14.5 -19.5 77.6 91 126 A A - 0 0 0 -2,-0.5 40,-3.0 38,-0.4 41,-0.9 -0.539 11.5-138.2 -88.2 161.2 -14.2 -19.6 73.8 92 127 A A E -e 132 0D 0 -25,-0.6 41,-0.2 -27,-0.4 2,-0.2 -0.831 14.3-166.9-120.5 149.2 -11.6 -17.8 71.7 93 128 A T E +e 133 0D 0 39,-2.4 41,-2.8 -2,-0.3 2,-0.2 -0.495 47.4 83.7-108.3-166.6 -11.3 -15.7 68.6 94 129 A G E S-e 134 0D 0 39,-0.3 -25,-0.6 -2,-0.2 2,-0.3 -0.600 73.2 -84.9 107.8-173.6 -8.0 -14.9 66.8 95 130 A L - 0 0 2 39,-1.2 41,-0.4 -2,-0.2 2,-0.1 -0.997 31.9-169.4-141.2 143.7 -5.8 -16.9 64.4 96 131 A W - 0 0 46 -2,-0.3 40,-0.2 39,-0.2 52,-0.0 0.012 53.4 -59.2-107.4-151.4 -3.2 -19.5 64.9 97 132 A F S S+ 0 0 52 1,-0.2 48,-0.0 38,-0.1 -26,-0.0 0.404 119.3 61.0 -83.1 -1.9 -0.6 -21.1 62.5 98 133 A D + 0 0 12 334,-0.0 -1,-0.2 2,-0.0 335,-0.1 -0.206 61.2 160.2-124.6 48.1 -3.1 -22.6 59.9 99 134 A P - 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