==== 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 3UR5 . 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 . 650 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22865.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 466 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 9.8 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 . 31 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 220 33.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 4.2 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 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 . 0 4 10 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 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 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 35 A D 0 0 142 0, 0.0 11,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 13.7 21.8 8.8 52.9 2 36 A R E -A 11 0A 134 9,-0.2 2,-0.3 324,-0.1 9,-0.2 -0.859 360.0-175.4-103.5 125.1 23.5 9.3 49.4 3 37 A I E -A 10 0A 7 7,-2.5 7,-2.4 -2,-0.5 2,-0.4 -0.884 25.7-117.7-115.2 148.4 22.3 11.9 46.9 4 38 A N E +A 9 0A 44 -2,-0.3 2,-0.3 5,-0.2 88,-0.2 -0.723 35.3 172.5 -90.4 129.5 23.6 12.4 43.4 5 39 A T E > -A 8 0A 2 3,-1.2 3,-1.6 -2,-0.4 125,-0.4 -0.796 49.9 -97.7-123.7 174.8 25.3 15.7 42.5 6 40 A V T 3 S+ 0 0 2 84,-2.4 85,-0.1 1,-0.3 74,-0.1 0.566 126.4 49.3 -71.2 -8.6 27.2 16.9 39.3 7 41 A R T 3 S- 0 0 63 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.330 125.4 -93.3-107.7 0.2 30.5 16.0 41.1 8 42 A G E < S-A 5 0A 24 -3,-1.6 -3,-1.2 122,-0.1 -1,-0.5 -0.667 70.1 -16.6 116.9-172.9 29.2 12.5 42.1 9 43 A P E +A 4 0A 73 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.463 58.9 179.0 -72.2 132.5 27.6 10.9 45.2 10 44 A I E -A 3 0A 12 -7,-2.4 -7,-2.5 -2,-0.2 2,-0.2 -0.898 29.3-106.3-126.1 160.5 27.7 12.9 48.4 11 45 A T E > -A 2 0A 32 -2,-0.3 3,-1.3 -9,-0.2 4,-0.5 -0.544 30.7-112.1 -86.3 155.3 26.2 12.1 51.9 12 46 A I G >> S+ 0 0 38 -11,-2.1 3,-1.0 1,-0.3 4,-0.5 0.813 114.2 58.2 -53.1 -39.2 23.2 13.9 53.3 13 47 A S G 34 S+ 0 0 105 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.698 98.3 61.1 -67.2 -22.3 25.1 15.7 56.1 14 48 A E G <4 S+ 0 0 89 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.662 88.5 74.0 -79.1 -19.5 27.4 17.3 53.4 15 49 A A T <4 + 0 0 2 -3,-1.0 47,-0.2 -4,-0.5 -1,-0.2 0.894 66.9 158.0 -62.2 -46.2 24.4 19.1 51.8 16 50 A G < + 0 0 19 -4,-0.5 2,-0.4 -3,-0.2 -1,-0.1 -0.226 57.6 19.2 58.8-140.4 23.9 21.8 54.5 17 51 A F S S- 0 0 32 43,-0.4 45,-2.7 303,-0.1 46,-2.1 -0.482 82.9-170.0 -64.9 113.7 22.1 25.0 53.6 18 52 A T E -b 63 0B 3 298,-2.7 2,-0.7 -2,-0.4 246,-0.2 -0.953 24.7-152.4-120.8 128.5 20.3 24.1 50.4 19 53 A L E -b 64 0B 0 44,-2.3 46,-2.4 -2,-0.4 246,-0.2 -0.873 16.5-161.1 -95.4 112.6 18.5 26.3 47.9 20 54 A T E S+ 0 0 6 244,-0.9 2,-0.3 -2,-0.7 245,-0.1 0.551 71.7 37.7 -76.4 -12.5 15.9 23.9 46.3 21 55 A H E S+ 0 0 2 243,-0.1 246,-1.8 45,-0.1 245,-0.4 -0.813 77.4 127.9-145.5 96.7 14.9 25.7 43.1 22 56 A E E -b 66 0B 0 43,-2.3 45,-2.2 -2,-0.3 2,-0.3 -0.853 35.8-149.5-140.8 172.3 17.7 27.5 41.2 23 57 A H - 0 0 6 245,-1.6 3,-0.2 -2,-0.3 248,-0.1 -0.990 15.3-159.7-145.5 144.9 19.2 27.7 37.7 24 58 A I S S+ 0 0 0 1,-0.4 246,-2.4 -2,-0.3 247,-0.5 0.870 94.0 2.8 -86.8 -41.7 22.7 28.4 36.3 25 59 A C E -d 271 0C 9 244,-0.2 2,-0.9 245,-0.2 -1,-0.4 -0.978 62.7-149.1-149.1 125.8 21.1 29.3 33.0 26 60 A G E +d 272 0C 3 245,-2.9 247,-2.9 -2,-0.3 248,-1.1 -0.834 54.3 117.3 -94.6 103.0 17.5 29.4 31.9 27 61 A S - 0 0 0 45,-2.8 2,-0.3 -2,-0.9 46,-0.2 -0.257 59.3 -84.6-136.8-140.1 17.7 28.5 28.2 28 62 A S >> - 0 0 0 45,-0.2 3,-2.1 44,-0.2 4,-0.5 -0.958 56.5 -69.6-144.6 153.4 16.5 25.9 25.6 29 63 A A T 34 S- 0 0 9 -2,-0.3 329,-0.1 1,-0.3 328,-0.1 -0.215 118.1 -3.9 -49.2 122.8 17.8 22.5 24.5 30 64 A G T 3> S+ 0 0 26 44,-0.2 4,-1.9 40,-0.1 -1,-0.3 0.288 101.0 114.4 75.7 -6.3 21.0 22.9 22.6 31 65 A F H <> S+ 0 0 0 -3,-2.1 4,-2.7 2,-0.2 -2,-0.1 0.885 70.9 51.3 -62.5 -49.3 20.9 26.8 22.7 32 66 A L H < S+ 0 0 5 -4,-0.5 -1,-0.2 41,-0.2 7,-0.1 0.898 114.4 45.0 -57.4 -39.5 24.0 27.4 24.9 33 67 A R H 4 S+ 0 0 90 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.857 118.2 42.7 -73.7 -34.9 26.1 25.2 22.6 34 68 A A H < S+ 0 0 0 -4,-1.9 419,-0.4 1,-0.2 -2,-0.2 0.789 131.3 18.0 -83.0 -31.4 24.8 26.7 19.3 35 69 A W >< + 0 0 10 -4,-2.7 3,-1.7 -5,-0.2 4,-0.3 -0.417 63.1 153.7-142.0 66.6 24.7 30.4 20.3 36 70 A P G > + 0 0 16 0, 0.0 3,-1.7 0, 0.0 9,-0.1 0.782 69.5 74.6 -66.4 -21.8 27.0 31.1 23.3 37 71 A E G > S+ 0 0 76 1,-0.3 3,-1.4 2,-0.2 -5,-0.1 0.618 78.1 74.6 -65.5 -14.2 27.4 34.7 22.1 38 72 A F G < S+ 0 0 39 -3,-1.7 -1,-0.3 1,-0.3 -6,-0.1 0.828 103.4 39.2 -65.4 -33.1 23.9 35.4 23.3 39 73 A F G < S- 0 0 29 -3,-1.7 2,-1.4 -4,-0.3 -1,-0.3 0.036 128.6-100.2-102.1 21.7 25.3 35.4 26.8 40 74 A G S < S- 0 0 53 -3,-1.4 2,-0.3 4,-0.1 3,-0.1 -0.538 89.0 -29.0 92.1 -65.9 28.5 37.2 25.6 41 75 A S > - 0 0 46 -2,-1.4 4,-2.0 -5,-0.1 5,-0.2 -0.931 62.1-102.8-169.7 164.7 30.4 33.8 25.6 42 76 A R H > S+ 0 0 64 -2,-0.3 4,-2.4 2,-0.2 5,-0.1 0.880 124.4 53.0 -65.8 -33.9 30.3 30.5 27.4 43 77 A K H > S+ 0 0 140 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.912 107.6 49.8 -66.7 -42.5 33.3 31.7 29.3 44 78 A A H > S+ 0 0 39 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.894 113.2 46.5 -64.1 -40.2 31.6 34.9 30.4 45 79 A L H X S+ 0 0 5 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.908 112.7 49.5 -68.3 -43.6 28.5 33.0 31.6 46 80 A A H X S+ 0 0 7 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.914 112.3 47.7 -62.3 -43.2 30.6 30.4 33.4 47 81 A E H X S+ 0 0 85 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.866 110.7 51.1 -67.6 -35.9 32.6 33.2 35.2 48 82 A K H X S+ 0 0 51 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.891 111.1 49.7 -68.3 -37.1 29.4 35.1 36.1 49 83 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.894 109.8 49.5 -68.0 -40.9 28.0 31.8 37.6 50 84 A V H X S+ 0 0 18 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.917 111.2 49.7 -65.9 -43.1 31.2 31.1 39.6 51 85 A R H X S+ 0 0 128 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.866 113.6 46.6 -63.0 -39.7 31.2 34.7 41.1 52 86 A G H X S+ 0 0 4 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.894 113.4 46.3 -71.1 -42.2 27.5 34.4 42.0 53 87 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.795 111.2 53.7 -71.4 -27.8 27.8 31.0 43.6 54 88 A R H X S+ 0 0 143 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.866 109.1 48.0 -72.4 -37.0 31.0 32.1 45.5 55 89 A R H X S+ 0 0 127 -4,-1.5 4,-0.9 2,-0.2 -2,-0.2 0.827 112.7 49.9 -71.0 -32.6 29.0 35.1 46.9 56 90 A A H <>S+ 0 0 0 -4,-1.6 5,-2.1 2,-0.2 4,-0.3 0.875 109.6 50.4 -73.6 -37.4 26.2 32.7 47.9 57 91 A R H ><5S+ 0 0 80 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.869 106.1 55.2 -68.2 -37.6 28.7 30.3 49.6 58 92 A A H 3<5S+ 0 0 91 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.817 107.5 51.8 -64.6 -30.2 30.2 33.2 51.6 59 93 A A T 3<5S- 0 0 29 -4,-0.9 -1,-0.3 -5,-0.1 -2,-0.2 0.489 134.2 -84.5 -86.3 -6.6 26.7 33.9 52.8 60 94 A G T < 5S+ 0 0 24 -3,-1.2 -43,-0.4 1,-0.3 -3,-0.2 0.163 81.1 134.6 127.7 -21.9 26.0 30.3 54.0 61 95 A V < + 0 0 0 -5,-2.1 -1,-0.3 1,-0.1 -43,-0.2 -0.343 16.1 166.9 -65.2 134.5 24.8 28.3 50.9 62 96 A R + 0 0 89 -45,-2.7 27,-2.3 1,-0.4 2,-0.3 0.568 65.7 26.0-119.4 -23.5 26.4 24.9 50.5 63 97 A T E -bc 18 89B 0 -46,-2.1 -44,-2.3 25,-0.2 -1,-0.4 -0.996 55.9-169.9-145.9 140.3 24.1 23.3 47.9 64 98 A I E -bc 19 90B 0 25,-2.2 27,-2.1 -2,-0.3 2,-0.7 -0.963 19.3-139.0-126.3 145.8 21.8 24.5 45.1 65 99 A V E - c 0 91B 0 -46,-2.4 -43,-2.3 -2,-0.4 2,-1.0 -0.957 14.6-150.5-106.6 111.0 19.4 22.3 43.2 66 100 A D E -b 22 0B 1 25,-2.5 27,-0.3 -2,-0.7 -43,-0.2 -0.778 10.4-170.7 -84.0 105.9 19.5 23.3 39.5 67 101 A V + 0 0 0 -45,-2.2 2,-0.5 -2,-1.0 -44,-0.1 0.104 37.3 134.5 -87.2 23.8 15.9 22.5 38.4 68 102 A S - 0 0 0 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.616 38.7-162.3 -76.7 122.2 16.8 23.1 34.7 69 103 A T > > - 0 0 0 -2,-0.5 5,-2.0 23,-0.1 3,-1.4 -0.353 39.7 -84.0 -93.1-179.2 15.4 20.3 32.6 70 104 A F G > 5S+ 0 0 7 25,-0.7 3,-1.3 1,-0.3 -40,-0.1 0.907 131.7 46.9 -49.9 -49.8 16.3 19.2 29.0 71 105 A D G 3 5S+ 0 0 2 1,-0.3 -1,-0.3 24,-0.3 -42,-0.2 0.489 102.9 61.1 -77.7 -5.7 14.0 21.9 27.6 72 106 A I G < 5S- 0 0 2 -3,-1.4 -45,-2.8 -44,-0.2 -1,-0.3 0.305 122.4-108.2 -95.8 5.1 15.3 24.6 29.9 73 107 A G T < 5 - 0 0 9 -3,-1.3 -45,-0.2 -46,-0.2 -41,-0.2 0.788 45.2-168.6 74.5 28.4 18.6 23.9 28.2 74 108 A R < - 0 0 11 -5,-2.0 2,-0.5 -47,-0.1 -44,-0.2 -0.244 7.3-169.0 -52.1 123.5 20.4 22.2 31.1 75 109 A D >> - 0 0 11 1,-0.1 4,-1.9 -50,-0.1 3,-0.7 -0.912 2.2-171.5-119.7 94.0 24.1 21.9 30.2 76 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.2 5,-0.1 0.761 83.3 61.9 -59.5 -27.3 25.4 19.5 32.9 77 111 A S H 3> S+ 0 0 47 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.880 106.5 45.4 -66.9 -36.5 29.0 20.1 31.8 78 112 A L H <> S+ 0 0 2 -3,-0.7 4,-2.6 2,-0.2 5,-0.3 0.908 111.4 52.8 -71.4 -42.4 28.5 23.8 32.7 79 113 A L H X S+ 0 0 4 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.910 111.3 46.8 -59.1 -41.9 26.9 22.8 36.0 80 114 A A H X S+ 0 0 11 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.919 111.5 51.1 -66.6 -42.8 29.9 20.6 36.8 81 115 A E H X S+ 0 0 102 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.914 115.5 40.1 -62.0 -46.6 32.4 23.3 35.8 82 116 A V H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.801 112.0 56.9 -75.6 -28.5 30.8 26.0 38.0 83 117 A S H X>S+ 0 0 0 -4,-2.0 5,-1.7 -5,-0.3 4,-1.2 0.939 111.8 42.3 -64.9 -48.7 30.1 23.6 40.9 84 118 A R H <5S+ 0 0 154 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.889 114.9 50.0 -66.0 -41.4 33.8 22.7 41.1 85 119 A A H <5S+ 0 0 43 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.798 120.3 34.4 -70.8 -30.3 35.1 26.2 40.7 86 120 A A H <5S- 0 0 5 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.546 102.7-129.4 -99.6 -10.8 32.8 27.7 43.3 87 121 A D T <5 + 0 0 85 -4,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.898 63.2 134.0 58.8 44.4 32.9 24.6 45.6 88 122 A V < - 0 0 0 -5,-1.7 -1,-0.2 -6,-0.2 -25,-0.2 -0.992 59.4-119.5-122.0 130.4 29.1 24.5 45.9 89 123 A H E -c 63 0B 27 -27,-2.3 -25,-2.2 -2,-0.4 2,-0.4 -0.445 28.7-163.8 -70.5 136.8 27.2 21.2 45.4 90 124 A I E -c 64 0B 0 -27,-0.2 -84,-2.4 -2,-0.1 2,-0.5 -0.987 8.2-154.5-127.7 123.1 24.8 21.3 42.5 91 125 A V E -c 65 0B 1 -27,-2.1 -25,-2.5 -2,-0.4 2,-0.2 -0.842 19.3-143.7 -95.1 126.8 22.0 18.7 42.1 92 126 A A - 0 0 0 -2,-0.5 40,-2.5 38,-0.5 41,-0.7 -0.530 12.2-136.6 -88.4 162.8 21.0 18.3 38.5 93 127 A A E -e 133 0D 0 -25,-0.6 41,-0.2 -27,-0.3 2,-0.2 -0.826 15.7-169.9-124.3 155.2 17.4 17.6 37.3 94 128 A T E +e 134 0D 0 39,-2.1 41,-2.9 -2,-0.3 2,-0.2 -0.531 46.6 80.7-118.6-168.6 15.6 15.5 34.8 95 129 A G E S-e 135 0D 0 39,-0.2 -25,-0.7 -2,-0.2 2,-0.4 -0.587 75.9 -81.0 101.0-172.0 11.9 15.9 33.8 96 130 A L - 0 0 1 39,-1.1 41,-0.5 -2,-0.2 2,-0.1 -0.997 30.4-159.8-139.6 135.9 10.3 18.3 31.3 97 131 A W - 0 0 27 -2,-0.4 40,-0.2 39,-0.2 52,-0.0 -0.017 50.8 -71.6 -91.8-159.3 9.2 21.9 31.7 98 132 A F S S+ 0 0 67 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.275 118.2 63.9 -90.3 16.0 6.7 23.8 29.5 99 133 A D + 0 0 11 330,-0.0 -1,-0.2 2,-0.0 331,-0.1 -0.306 64.3 162.2-128.8 51.1 8.7 24.1 26.3 100 134 A P - 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