==== 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 18-NOV-11 3UPM . 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 . 647 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 469 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 2.0 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 . 34 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 4.6 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 1 0 5 4 2 0 4 1 3 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 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 . 2 0 1 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 0 120 0, 0.0 11,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -15.7 33.9 21.6 52.9 2 36 A R E -A 11 0A 140 9,-0.2 2,-0.4 324,-0.1 9,-0.2 -0.934 360.0-171.7-120.5 129.3 33.1 23.2 49.6 3 37 A I E -A 10 0A 5 7,-2.4 7,-2.2 -2,-0.5 2,-0.4 -0.895 24.8-117.9-115.1 145.9 30.6 22.2 46.9 4 38 A N E +A 9 0A 43 -2,-0.4 2,-0.2 5,-0.2 88,-0.2 -0.658 34.5 173.4 -86.7 130.0 30.1 23.6 43.4 5 39 A T E > -A 8 0A 2 3,-1.1 3,-1.1 -2,-0.4 125,-0.4 -0.727 49.4 -96.4-120.9 178.4 26.9 25.3 42.4 6 40 A V T 3 S+ 0 0 2 84,-2.3 85,-0.1 1,-0.3 74,-0.1 0.566 126.6 48.7 -74.9 -9.0 25.7 27.2 39.3 7 41 A R T 3 S- 0 0 68 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.350 125.9 -92.1-107.5 -0.2 26.6 30.5 41.1 8 42 A G E < -A 5 0A 26 -3,-1.1 -3,-1.1 122,-0.1 -1,-0.5 -0.653 70.0 -17.5 117.8-174.3 30.0 29.2 42.1 9 43 A P E +A 4 0A 72 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.381 57.7 179.8 -69.9 137.2 31.6 27.5 45.2 10 44 A I E -A 3 0A 12 -7,-2.2 -7,-2.4 -2,-0.1 2,-0.2 -0.938 29.0-110.5-131.4 157.1 29.6 27.5 48.5 11 45 A T E > -A 2 0A 29 -2,-0.3 3,-1.4 -9,-0.2 4,-0.5 -0.536 30.8-113.9 -84.3 155.2 30.5 26.0 51.9 12 46 A I G >> S+ 0 0 49 -11,-2.0 4,-0.6 1,-0.3 3,-0.5 0.731 114.3 62.7 -62.1 -23.7 28.4 23.1 53.2 13 47 A S G 34 S+ 0 0 104 1,-0.2 -1,-0.3 -12,-0.2 3,-0.1 0.689 99.3 56.2 -73.4 -21.0 26.9 25.1 56.1 14 48 A E G <4 S+ 0 0 97 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.628 91.4 74.3 -83.8 -18.3 25.3 27.4 53.4 15 49 A A T <4 + 0 0 2 -3,-0.5 47,-0.2 -4,-0.5 -2,-0.2 0.887 67.3 157.5 -63.4 -44.4 23.5 24.4 51.8 16 50 A G < + 0 0 21 -4,-0.6 2,-0.4 46,-0.1 -1,-0.1 -0.180 56.9 18.6 56.6-140.9 20.9 23.9 54.5 17 51 A F S S- 0 0 32 43,-0.4 45,-2.7 303,-0.1 46,-2.3 -0.476 83.2-169.8 -64.4 115.8 17.6 22.1 53.6 18 52 A T E -b 63 0B 3 298,-2.8 2,-0.7 -2,-0.4 246,-0.3 -0.947 26.3-153.9-122.8 132.1 18.5 20.3 50.4 19 53 A L E -b 64 0B 0 44,-2.4 46,-2.5 -2,-0.4 246,-0.2 -0.903 16.6-161.8 -99.5 111.4 16.3 18.4 47.9 20 54 A T E S+ 0 0 6 244,-0.9 2,-0.3 -2,-0.7 245,-0.1 0.512 71.6 37.8 -76.2 -9.6 18.7 15.9 46.4 21 55 A H E S+ 0 0 2 243,-0.1 246,-1.8 45,-0.1 245,-0.4 -0.787 77.2 124.8-148.2 96.1 17.0 14.9 43.1 22 56 A E E -b 66 0B 0 43,-2.3 45,-2.1 -2,-0.3 2,-0.3 -0.861 37.4-147.5-142.1 172.1 15.1 17.6 41.2 23 57 A H - 0 0 6 245,-1.6 3,-0.2 -2,-0.3 43,-0.1 -0.992 15.7-156.8-144.3 145.9 15.0 19.1 37.7 24 58 A I S S+ 0 0 0 1,-0.4 246,-2.2 -2,-0.3 247,-0.6 0.861 94.4 1.5 -84.5 -40.4 14.4 22.6 36.4 25 59 A C E -d 271 0C 11 244,-0.2 2,-0.8 245,-0.2 -1,-0.4 -0.979 62.4-147.5-151.1 127.3 13.4 21.0 33.0 26 60 A G E +d 272 0C 2 245,-3.0 247,-3.0 -2,-0.3 248,-1.1 -0.861 55.1 116.1 -95.1 106.4 13.2 17.4 31.9 27 61 A S - 0 0 0 45,-2.6 2,-0.3 -2,-0.8 46,-0.2 -0.283 58.9 -83.5-140.4-139.2 14.2 17.5 28.2 28 62 A S >> - 0 0 1 45,-0.2 3,-2.1 44,-0.2 4,-0.5 -0.962 56.2 -68.9-146.4 154.3 16.8 16.4 25.6 29 63 A A T 34 S- 0 0 9 42,-0.3 328,-0.1 -2,-0.3 327,-0.1 -0.223 118.3 -4.8 -49.1 120.4 20.2 17.7 24.5 30 64 A G T 3> S+ 0 0 26 44,-0.2 4,-1.9 40,-0.2 -1,-0.3 0.323 101.0 116.4 76.7 -5.3 19.8 21.0 22.6 31 65 A F H <> S+ 0 0 0 -3,-2.1 4,-2.7 2,-0.2 -2,-0.1 0.908 70.1 50.1 -62.0 -51.1 15.9 20.8 22.8 32 66 A L H < S+ 0 0 6 -4,-0.5 -1,-0.2 1,-0.2 7,-0.1 0.896 115.0 45.8 -57.3 -39.5 15.2 23.9 24.9 33 67 A R H 4 S+ 0 0 58 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.861 117.6 42.8 -72.1 -36.4 17.4 26.1 22.6 34 68 A A H < S+ 0 0 0 -4,-1.9 418,-0.4 1,-0.2 -2,-0.2 0.786 131.9 17.2 -81.7 -30.0 15.9 24.7 19.4 35 69 A W >< + 0 0 17 -4,-2.7 3,-1.7 -5,-0.2 4,-0.3 -0.388 63.3 153.9-142.5 64.4 12.3 24.7 20.3 36 70 A P G > + 0 0 16 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.801 69.8 74.4 -64.7 -21.9 11.6 26.9 23.4 37 71 A E G > S+ 0 0 74 1,-0.3 3,-1.3 2,-0.2 -5,-0.1 0.601 77.9 75.1 -65.6 -13.2 8.0 27.4 22.1 38 72 A F G < S+ 0 0 42 -3,-1.7 -1,-0.3 1,-0.3 -6,-0.1 0.818 103.3 39.0 -66.2 -32.0 7.3 23.8 23.3 39 73 A F G < S- 0 0 31 -3,-1.9 2,-1.2 -4,-0.3 -1,-0.3 0.041 129.5 -98.2-103.5 20.2 7.3 25.3 26.9 40 74 A G S < S- 0 0 53 -3,-1.3 2,-0.3 4,-0.1 3,-0.1 -0.558 89.6 -31.2 95.4 -65.3 5.5 28.4 25.7 41 75 A S > - 0 0 45 -2,-1.2 4,-1.9 -5,-0.1 5,-0.1 -0.926 63.1-100.0-169.9 168.3 8.8 30.3 25.5 42 76 A R H > S+ 0 0 63 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.922 125.1 52.6 -66.1 -38.8 12.2 30.2 27.4 43 77 A K H > S+ 0 0 139 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.895 107.1 50.8 -62.8 -42.9 10.9 33.3 29.4 44 78 A A H > S+ 0 0 38 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.909 112.7 46.4 -62.6 -41.7 7.7 31.5 30.4 45 79 A L H X S+ 0 0 4 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.920 112.6 50.0 -66.3 -44.8 9.7 28.4 31.6 46 80 A A H X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.924 111.7 48.1 -60.5 -45.4 12.2 30.6 33.5 47 81 A E H X S+ 0 0 89 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.872 111.3 50.2 -65.3 -37.5 9.4 32.5 35.2 48 82 A K H X S+ 0 0 53 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.886 111.5 49.4 -67.5 -39.0 7.6 29.3 36.2 49 83 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.916 110.2 49.8 -66.3 -42.3 10.8 27.9 37.6 50 84 A V H X S+ 0 0 18 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.914 110.6 49.9 -64.4 -43.1 11.5 31.1 39.6 51 85 A R H X S+ 0 0 147 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.910 113.9 46.0 -62.2 -42.1 7.9 31.1 41.1 52 86 A G H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.882 113.7 46.6 -69.0 -41.5 8.3 27.4 42.1 53 87 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.843 111.9 51.9 -70.4 -33.0 11.7 27.7 43.6 54 88 A R H X S+ 0 0 141 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.854 110.4 48.5 -69.1 -36.6 10.6 30.9 45.5 55 89 A R H X S+ 0 0 103 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.880 112.0 49.9 -69.7 -37.7 7.6 29.0 46.9 56 90 A A H <>S+ 0 0 0 -4,-1.9 5,-2.4 1,-0.2 4,-0.4 0.901 110.1 50.4 -68.2 -39.2 10.0 26.1 47.8 57 91 A R H ><5S+ 0 0 82 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.881 106.5 54.3 -66.0 -38.7 12.3 28.7 49.6 58 92 A A H 3<5S+ 0 0 92 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.811 107.9 51.8 -64.1 -31.1 9.4 30.1 51.5 59 93 A A T 3<5S- 0 0 28 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.532 134.2 -87.7 -83.9 -9.6 8.7 26.6 52.7 60 94 A G T < 5S+ 0 0 23 -3,-1.1 -43,-0.4 -4,-0.4 -3,-0.2 0.245 78.8 138.6 123.5 -14.1 12.3 26.1 53.9 61 95 A V < + 0 0 0 -5,-2.4 -1,-0.3 1,-0.1 -43,-0.2 -0.394 15.3 167.7 -68.0 133.7 14.3 24.8 50.9 62 96 A R + 0 0 90 -45,-2.7 27,-2.3 1,-0.4 2,-0.3 0.634 64.6 24.8-115.5 -27.7 17.7 26.3 50.5 63 97 A T E -bc 18 89B 0 -46,-2.3 -44,-2.4 25,-0.2 -1,-0.4 -0.989 54.8-171.1-143.2 142.7 19.3 24.0 47.9 64 98 A I E -bc 19 90B 0 25,-2.2 27,-2.1 -2,-0.3 2,-0.7 -0.976 20.1-138.4-128.8 144.4 18.2 21.7 45.1 65 99 A V E - c 0 91B 0 -46,-2.5 -43,-2.3 -2,-0.4 2,-1.0 -0.938 14.5-150.8-104.6 109.7 20.4 19.3 43.2 66 100 A D E -b 22 0B 0 25,-2.1 27,-0.3 -2,-0.7 -43,-0.2 -0.748 10.7-170.8 -81.5 105.7 19.4 19.4 39.6 67 101 A V + 0 0 0 -45,-2.1 2,-0.5 -2,-1.0 -1,-0.1 0.087 36.6 135.1 -87.6 24.0 20.3 15.9 38.4 68 102 A S - 0 0 1 -46,-0.2 25,-0.6 4,-0.1 2,-0.1 -0.634 39.2-160.1 -77.3 120.3 19.7 16.7 34.7 69 103 A T > > - 0 0 0 -2,-0.5 5,-2.0 23,-0.1 3,-1.3 -0.324 39.0 -86.1 -87.9 178.8 22.5 15.3 32.6 70 104 A F G > 5S+ 0 0 7 25,-0.7 3,-1.2 1,-0.3 -40,-0.2 0.891 130.7 47.8 -51.1 -47.6 23.6 16.4 29.1 71 105 A D G 3 5S+ 0 0 1 1,-0.3 -42,-0.3 24,-0.3 -1,-0.3 0.513 102.2 60.8 -78.1 -7.7 20.9 14.0 27.6 72 106 A I G < 5S- 0 0 3 -3,-1.3 -45,-2.6 -44,-0.2 -1,-0.3 0.279 123.6-108.5 -93.7 5.0 18.1 15.2 29.9 73 107 A G T < 5 - 0 0 11 -3,-1.2 -45,-0.2 -46,-0.2 -41,-0.2 0.793 44.9-167.9 72.2 30.0 18.9 18.5 28.2 74 108 A R < - 0 0 12 -5,-2.0 2,-0.5 -47,-0.1 -44,-0.2 -0.225 6.4-167.6 -49.5 125.0 20.5 20.3 31.1 75 109 A D >> - 0 0 12 1,-0.1 4,-1.9 -50,-0.1 3,-0.6 -0.900 3.2-172.0-121.4 94.9 20.8 24.0 30.3 76 110 A V H 3> S+ 0 0 0 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.790 83.3 60.7 -60.1 -29.1 23.2 25.4 32.9 77 111 A S H 3> S+ 0 0 50 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.888 106.9 46.4 -65.5 -36.9 22.5 29.0 31.8 78 112 A L H <> S+ 0 0 2 -3,-0.6 4,-2.7 2,-0.2 5,-0.2 0.914 111.6 51.6 -69.8 -42.8 18.8 28.5 32.7 79 113 A L H X S+ 0 0 3 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.911 112.3 46.7 -59.9 -42.0 19.8 26.8 36.0 80 114 A A H X S+ 0 0 10 -4,-2.7 4,-2.1 2,-0.2 5,-0.2 0.926 112.0 50.3 -65.9 -45.6 22.0 29.9 36.8 81 115 A E H X S+ 0 0 101 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.931 116.3 40.2 -59.3 -49.1 19.3 32.4 35.8 82 116 A V H X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.794 112.0 56.4 -73.7 -28.0 16.6 30.7 38.0 83 117 A S H X>S+ 0 0 0 -4,-2.0 5,-1.7 -5,-0.2 4,-1.4 0.922 111.8 42.7 -66.8 -47.0 19.0 30.1 40.9 84 118 A R H <5S+ 0 0 148 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.899 114.3 50.3 -66.8 -42.4 19.9 33.7 41.2 85 119 A A H <5S+ 0 0 43 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.809 120.9 33.9 -68.6 -32.2 16.4 35.0 40.7 86 120 A A H <5S- 0 0 5 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.598 101.8-130.4 -97.4 -15.0 14.9 32.7 43.4 87 121 A D T <5 + 0 0 83 -4,-1.4 2,-0.4 1,-0.3 -3,-0.2 0.912 62.6 133.8 60.6 45.5 18.0 32.8 45.6 88 122 A V < - 0 0 0 -5,-1.7 -1,-0.3 -6,-0.2 -25,-0.2 -0.998 59.7-119.5-123.1 127.6 18.1 29.0 45.9 89 123 A H E -c 63 0B 26 -27,-2.3 -25,-2.2 -2,-0.4 2,-0.4 -0.423 28.7-163.2 -67.9 137.4 21.4 27.2 45.5 90 124 A I E -c 64 0B 0 -27,-0.2 -84,-2.3 -2,-0.1 2,-0.5 -0.985 7.6-153.9-127.7 123.4 21.4 24.7 42.5 91 125 A V E -c 65 0B 0 -27,-2.1 -25,-2.1 -2,-0.4 -86,-0.2 -0.834 18.5-143.4 -95.1 126.0 24.0 22.0 42.1 92 126 A A - 0 0 0 -2,-0.5 40,-2.6 38,-0.4 41,-0.7 -0.493 12.4-138.5 -87.3 160.8 24.5 20.9 38.5 93 127 A A E -e 133 0D 0 -25,-0.6 2,-0.2 -27,-0.3 41,-0.2 -0.806 15.0-169.0-121.9 158.2 25.1 17.4 37.3 94 128 A T E +e 134 0D 0 39,-2.0 41,-3.0 -2,-0.3 2,-0.2 -0.579 46.0 83.7-121.2-170.6 27.3 15.5 34.8 95 129 A G E S-e 135 0D 0 39,-0.3 -25,-0.7 -2,-0.2 2,-0.3 -0.611 73.6 -84.4 105.9-173.5 26.9 11.9 33.8 96 130 A L - 0 0 1 39,-1.1 41,-0.5 -2,-0.2 2,-0.1 -0.996 30.9-161.8-140.2 137.7 24.6 10.2 31.2 97 131 A W - 0 0 30 -2,-0.3 40,-0.2 39,-0.2 52,-0.0 -0.036 50.2 -69.3 -98.3-159.2 21.0 9.1 31.6 98 132 A F S S+ 0 0 68 1,-0.2 48,-0.0 38,-0.1 41,-0.0 0.306 118.4 63.6 -88.7 17.9 19.0 6.6 29.3 99 133 A D + 0 0 10 329,-0.0 -1,-0.2 2,-0.0 330,-0.1 -0.293 64.2 162.7-129.0 50.5 18.8 8.7 26.1 100 134 A P - 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