==== 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 21-NOV-11 3UR2 . 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 . 652 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23467.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 9.5 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 . 35 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 32.8 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 7 0 1 5 4 2 1 3 1 3 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 9 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 . 1 1 0 1 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 0 144 0, 0.0 11,-3.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -11.7 33.2 22.8 52.9 2 36 A R E +A 11 0A 140 9,-0.2 2,-0.3 324,-0.1 9,-0.2 -0.871 360.0 174.8-111.9 132.9 32.9 23.9 49.2 3 37 A I E -A 10 0A 9 7,-2.2 7,-2.2 -2,-0.4 2,-0.4 -0.965 31.2-115.9-128.3 146.5 30.4 22.8 46.5 4 38 A N E +A 9 0A 42 -2,-0.3 2,-0.3 5,-0.2 88,-0.2 -0.644 35.3 174.3 -83.7 128.7 29.8 24.1 42.9 5 39 A T E > -A 8 0A 2 3,-1.0 3,-1.4 -2,-0.4 125,-0.4 -0.765 49.2 -96.8-121.3 174.4 26.5 25.7 42.2 6 40 A V T 3 S+ 0 0 2 84,-2.6 85,-0.1 1,-0.3 74,-0.1 0.599 127.5 48.6 -69.4 -12.0 25.2 27.5 39.0 7 41 A R T 3 S- 0 0 67 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.359 126.6 -94.0-103.8 -0.5 26.0 30.8 40.6 8 42 A G E < -A 5 0A 25 -3,-1.4 -3,-1.0 122,-0.1 -1,-0.5 -0.650 68.8 -16.9 117.1-175.2 29.5 29.6 41.6 9 43 A P E -A 4 0A 71 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.412 58.4-179.8 -68.9 134.0 31.2 28.0 44.7 10 44 A I E -A 3 0A 21 -7,-2.2 -7,-2.2 -2,-0.1 2,-0.2 -0.911 32.3-104.4-127.9 158.7 29.3 28.2 48.1 11 45 A T E > -A 2 0A 47 -2,-0.3 3,-1.6 -9,-0.2 4,-0.3 -0.598 31.6-119.9 -81.5 147.2 30.2 26.9 51.6 12 46 A I G > S+ 0 0 21 -11,-3.1 3,-1.1 1,-0.3 4,-0.5 0.748 110.1 64.4 -60.3 -25.5 28.3 23.8 52.7 13 47 A S G 3 S+ 0 0 93 1,-0.2 -1,-0.3 -12,-0.2 3,-0.2 0.683 97.5 58.8 -71.6 -18.2 26.7 25.6 55.7 14 48 A E G < S+ 0 0 119 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.547 86.8 77.3 -87.7 -9.8 24.9 27.8 53.2 15 49 A A < + 0 0 1 -3,-1.1 47,-0.2 -4,-0.3 -1,-0.2 0.880 67.0 160.9 -67.2 -42.6 23.1 24.9 51.5 16 50 A G + 0 0 21 -4,-0.5 2,-0.4 -3,-0.2 -1,-0.1 -0.197 55.9 17.2 58.0-142.5 20.5 24.4 54.3 17 51 A F S S- 0 0 31 43,-0.5 45,-2.6 303,-0.1 46,-2.1 -0.475 83.0-168.9 -63.5 116.8 17.3 22.5 53.4 18 52 A T E -b 63 0B 2 298,-2.8 2,-0.7 -2,-0.4 246,-0.3 -0.951 25.6-152.9-122.7 131.4 18.2 20.7 50.2 19 53 A L E -b 64 0B 0 44,-2.0 46,-2.3 -2,-0.4 3,-0.2 -0.918 17.5-160.3 -97.8 113.7 16.0 18.8 47.8 20 54 A T E S+ 0 0 5 244,-1.0 2,-0.2 -2,-0.7 245,-0.1 0.457 72.1 37.4 -79.4 -5.5 18.4 16.2 46.3 21 55 A H E S+ 0 0 1 243,-0.2 246,-1.7 45,-0.1 245,-0.4 -0.727 76.6 129.4-151.7 93.3 16.7 15.2 43.0 22 56 A E E -b 66 0B 0 43,-2.5 45,-2.0 -2,-0.2 2,-0.3 -0.812 36.4-148.3-137.6 170.1 14.8 18.0 41.1 23 57 A H - 0 0 10 245,-1.4 3,-0.2 -2,-0.2 248,-0.1 -0.988 13.2-161.2-142.3 139.9 14.6 19.4 37.6 24 58 A I S S+ 0 0 0 1,-0.4 246,-2.0 -2,-0.3 247,-0.6 0.852 94.9 7.9 -83.2 -39.1 13.8 22.9 36.4 25 59 A C E -d 271 0C 7 245,-0.2 2,-1.0 244,-0.2 -1,-0.4 -0.968 64.0-153.1-147.3 120.3 13.0 21.4 33.0 26 60 A G E +d 272 0C 6 245,-3.5 247,-3.0 -2,-0.4 248,-1.0 -0.824 54.8 114.7 -91.5 100.3 12.6 17.7 32.0 27 61 A S - 0 0 0 45,-2.6 2,-0.3 -2,-1.0 46,-0.2 -0.264 60.9 -84.5-137.2-138.8 13.4 17.8 28.3 28 62 A S >> - 0 0 1 45,-0.2 3,-1.9 44,-0.2 4,-0.5 -0.957 56.4 -70.3-145.8 153.3 16.0 16.6 25.7 29 63 A A T 34 S- 0 0 10 -2,-0.3 328,-0.1 1,-0.3 329,-0.1 -0.249 117.9 -3.1 -51.2 120.4 19.3 18.0 24.5 30 64 A G T 3> S+ 0 0 26 44,-0.2 4,-2.1 327,-0.1 -1,-0.3 0.256 100.5 114.4 80.7 -9.9 18.8 21.2 22.5 31 65 A F H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 -2,-0.1 0.893 71.2 51.0 -59.6 -49.0 15.0 21.0 22.7 32 66 A L H < S+ 0 0 5 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.866 114.4 44.9 -59.2 -37.6 14.4 24.1 24.9 33 67 A R H 4 S+ 0 0 87 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.882 118.0 42.8 -74.3 -38.7 16.5 26.3 22.5 34 68 A A H < S+ 0 0 1 -4,-2.1 419,-0.4 1,-0.2 -2,-0.2 0.778 131.1 19.3 -80.1 -27.3 14.9 24.9 19.3 35 69 A W >< + 0 0 10 -4,-2.6 3,-1.3 -5,-0.2 4,-0.3 -0.468 61.4 152.9-144.4 69.6 11.3 24.9 20.5 36 70 A P G > S+ 0 0 16 0, 0.0 3,-1.7 0, 0.0 9,-0.1 0.784 70.4 73.9 -70.5 -19.9 10.6 27.2 23.4 37 71 A E G > S+ 0 0 75 1,-0.3 3,-1.2 2,-0.2 -5,-0.1 0.620 79.7 72.7 -66.3 -15.6 7.0 27.6 22.3 38 72 A F G < S+ 0 0 39 -3,-1.3 -1,-0.3 1,-0.3 -6,-0.1 0.806 104.2 39.8 -67.0 -31.3 6.3 24.0 23.5 39 73 A F G < S- 0 0 29 -3,-1.7 2,-1.1 -4,-0.3 -1,-0.3 0.112 128.2-100.4-102.0 17.3 6.5 25.5 27.1 40 74 A G S < S- 0 0 54 -3,-1.2 2,-0.3 4,-0.1 3,-0.1 -0.570 88.8 -29.8 96.4 -64.8 4.6 28.6 26.0 41 75 A S > - 0 0 46 -2,-1.1 4,-2.0 -5,-0.1 5,-0.1 -0.925 62.4-102.4-170.8 165.0 7.9 30.6 25.7 42 76 A R H > S+ 0 0 64 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.922 124.8 52.8 -64.7 -38.7 11.3 30.5 27.4 43 77 A K H > S+ 0 0 149 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.858 107.3 50.8 -63.5 -38.7 10.2 33.6 29.4 44 78 A A H > S+ 0 0 36 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.906 111.4 47.6 -67.5 -40.8 7.0 31.7 30.5 45 79 A L H X S+ 0 0 4 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.920 112.7 49.4 -65.8 -44.1 9.0 28.7 31.7 46 80 A V H X S+ 0 0 14 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.943 112.5 46.9 -60.2 -50.0 11.5 31.0 33.5 47 81 A E H X S+ 0 0 90 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.885 113.4 48.4 -61.5 -38.4 8.7 32.9 35.3 48 82 A K H X S+ 0 0 54 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.905 113.7 47.8 -67.9 -41.1 6.9 29.7 36.3 49 83 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.921 112.0 48.8 -65.6 -43.7 10.2 28.2 37.6 50 84 A V H X S+ 0 0 12 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.914 111.8 49.3 -64.6 -43.5 11.0 31.4 39.5 51 85 A R H X S+ 0 0 112 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.931 113.4 47.1 -61.6 -45.7 7.5 31.5 41.1 52 86 A G H X S+ 0 0 15 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.908 114.2 45.4 -63.8 -44.1 7.8 27.8 42.1 53 87 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.861 111.7 52.5 -69.6 -34.7 11.3 28.1 43.6 54 88 A R H X S+ 0 0 142 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.876 111.2 47.7 -66.8 -36.0 10.3 31.3 45.4 55 89 A R H X S+ 0 0 161 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.891 111.6 49.8 -71.4 -38.1 7.3 29.4 46.9 56 90 A A H <>S+ 0 0 0 -4,-2.2 5,-2.3 1,-0.2 4,-0.3 0.883 110.3 51.6 -66.9 -35.8 9.6 26.5 47.8 57 91 A R H ><5S+ 0 0 80 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.880 105.8 53.3 -67.7 -40.1 12.0 29.0 49.5 58 92 A A H 3<5S+ 0 0 94 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.778 108.0 53.4 -65.2 -26.1 9.1 30.6 51.5 59 93 A A T 3<5S- 0 0 27 -4,-1.1 -1,-0.3 -3,-0.1 -2,-0.2 0.533 134.0 -87.9 -86.0 -11.0 8.4 27.0 52.7 60 94 A G T < 5S+ 0 0 25 -3,-1.2 -43,-0.5 1,-0.3 -3,-0.2 0.247 79.9 136.6 124.6 -13.4 12.0 26.5 53.8 61 95 A V < + 0 0 0 -5,-2.3 -1,-0.3 1,-0.1 -43,-0.2 -0.412 16.2 167.3 -70.4 134.6 14.0 25.2 50.8 62 96 A R + 0 0 88 -45,-2.6 27,-2.3 1,-0.4 2,-0.3 0.593 64.9 24.8-118.0 -26.0 17.4 26.8 50.3 63 97 A T E -bc 18 89B 0 -46,-2.1 -44,-2.0 25,-0.2 -1,-0.4 -0.984 54.6-170.5-144.0 144.6 19.0 24.5 47.7 64 98 A I E -bc 19 90B 0 25,-2.1 27,-1.9 -2,-0.3 2,-0.7 -0.974 20.1-138.5-130.2 144.6 17.8 22.1 45.0 65 99 A V E - c 0 91B 0 -46,-2.3 -43,-2.5 -2,-0.3 2,-1.0 -0.951 14.4-151.1-105.2 110.6 20.0 19.7 43.1 66 100 A D E -b 22 0B 1 25,-2.4 -43,-0.2 -2,-0.7 27,-0.2 -0.795 10.8-171.5 -83.7 106.6 19.0 19.7 39.4 67 101 A V + 0 0 0 -45,-2.0 2,-0.5 -2,-1.0 -1,-0.1 0.049 35.8 136.4 -89.2 24.8 19.9 16.2 38.3 68 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.629 37.8-161.5 -77.3 122.1 19.3 17.0 34.7 69 103 A T > > - 0 0 0 -2,-0.5 5,-1.9 23,-0.1 3,-1.4 -0.329 39.8 -82.9 -91.4-178.3 22.0 15.6 32.5 70 104 A F G > 5S+ 0 0 8 25,-0.8 3,-1.2 1,-0.3 26,-0.1 0.913 131.7 46.4 -50.1 -50.1 23.0 16.5 28.9 71 105 A D G 3 5S+ 0 0 1 1,-0.3 -1,-0.3 24,-0.3 -42,-0.2 0.457 102.0 62.0 -78.5 -4.0 20.2 14.2 27.6 72 106 A I G < 5S- 0 0 3 -3,-1.4 -45,-2.6 -44,-0.2 -1,-0.3 0.286 122.5-107.3 -97.1 5.0 17.5 15.5 30.0 73 107 A G T < 5 - 0 0 9 -3,-1.2 -45,-0.2 -46,-0.2 -41,-0.2 0.798 45.6-168.4 73.7 31.5 18.1 18.8 28.2 74 108 A R < - 0 0 12 -5,-1.9 2,-0.5 -47,-0.1 -44,-0.2 -0.267 7.4-171.5 -54.0 124.8 20.0 20.6 30.9 75 109 A D >> - 0 0 9 1,-0.1 4,-1.9 -50,-0.1 3,-0.6 -0.918 2.9-171.1-122.7 93.5 20.3 24.3 30.0 76 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.2 5,-0.1 0.755 83.7 62.1 -60.8 -25.7 22.6 25.7 32.7 77 111 A S H 3> S+ 0 0 50 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.887 107.2 45.1 -66.0 -37.9 21.9 29.3 31.5 78 112 A L H <> S+ 0 0 1 -3,-0.6 4,-2.7 2,-0.2 5,-0.3 0.911 111.9 51.8 -68.8 -46.1 18.3 28.7 32.5 79 113 A L H X S+ 0 0 3 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.894 112.5 46.3 -57.8 -40.9 19.3 27.1 35.8 80 114 A A H X S+ 0 0 10 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.909 111.7 50.5 -68.9 -43.2 21.5 30.1 36.5 81 115 A E H X S+ 0 0 90 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.912 116.0 41.1 -62.7 -44.6 18.8 32.6 35.6 82 116 A V H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 5,-0.2 0.886 112.5 55.0 -73.4 -35.4 16.2 31.0 37.8 83 117 A S H X>S+ 0 0 0 -4,-2.3 5,-1.6 -5,-0.3 4,-1.4 0.912 112.4 43.2 -61.4 -45.3 18.6 30.4 40.7 84 118 A R H <5S+ 0 0 148 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.919 115.3 47.3 -67.2 -46.7 19.5 34.1 40.8 85 119 A A H <5S+ 0 0 41 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.808 120.9 37.1 -67.4 -32.1 15.9 35.4 40.4 86 120 A A H <5S- 0 0 4 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.651 101.1-132.3 -92.7 -18.9 14.6 33.0 43.1 87 121 A D T <5 + 0 0 82 -4,-1.4 2,-0.4 1,-0.3 -3,-0.2 0.928 62.4 131.6 61.5 47.0 17.6 33.2 45.4 88 122 A V < - 0 0 0 -5,-1.6 -1,-0.3 -6,-0.2 -25,-0.2 -1.000 61.2-117.7-127.3 127.6 17.7 29.4 45.7 89 123 A H E -c 63 0B 28 -27,-2.3 -25,-2.1 -2,-0.4 2,-0.4 -0.406 29.0-163.5 -67.5 136.9 21.1 27.6 45.2 90 124 A I E -c 64 0B 0 -27,-0.2 -84,-2.6 -2,-0.1 2,-0.5 -0.987 7.6-154.5-127.6 123.0 21.0 25.1 42.3 91 125 A V E -c 65 0B 0 -27,-1.9 -25,-2.4 -2,-0.4 -86,-0.2 -0.847 19.0-143.4 -95.5 125.8 23.6 22.4 41.9 92 126 A A - 0 0 0 -2,-0.5 40,-2.5 38,-0.5 41,-0.6 -0.481 12.2-137.4 -87.0 160.5 24.0 21.3 38.3 93 127 A A E -e 133 0D 0 -25,-0.6 2,-0.2 38,-0.2 41,-0.2 -0.827 15.4-169.4-122.2 157.7 24.7 17.8 37.0 94 128 A T E +e 134 0D 0 39,-1.9 41,-2.9 -2,-0.3 2,-0.2 -0.561 46.4 81.9-120.8-171.4 26.8 15.9 34.6 95 129 A G E S-e 135 0D 0 39,-0.3 -25,-0.8 -2,-0.2 2,-0.4 -0.562 74.0 -82.4 104.3-174.8 26.4 12.3 33.6 96 130 A L - 0 0 2 39,-1.0 41,-0.5 -2,-0.2 2,-0.1 -0.999 31.2-163.0-138.5 136.5 24.1 10.5 31.2 97 131 A W - 0 0 31 -2,-0.4 40,-0.2 39,-0.2 -27,-0.0 -0.080 50.0 -71.1 -97.6-161.8 20.4 9.3 31.6 98 132 A F S S+ 0 0 72 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.294 118.6 63.2 -87.3 15.7 18.5 6.8 29.5 99 133 A D + 0 0 12 330,-0.0 -1,-0.2 2,-0.0 331,-0.1 -0.260 64.8 159.7-127.7 47.5 18.1 8.9 26.3 100 134 A P - 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