==== 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-OCT-08 3F4C . COMPND 2 MOLECULE: ORGANOPHOSPHORUS HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR R.HAWWA,J.AIKENS,R.J.TURNER,B.SANTARSIERO,A.MESECAR . 648 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24130.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 453 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 2.2 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 2 0.3 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 . 28 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 3.9 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 2 0 5 1 4 2 2 2 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 7 5 2 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 PARALLEL BRIDGES PER LADDER . 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 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 1 101 A K 0 0 191 0, 0.0 11,-2.7 0, 0.0 12,-0.4 0.000 360.0 360.0 360.0 4.3 -4.6 -39.4 20.1 2 102 A T E -A 11 0A 69 9,-0.3 2,-0.3 10,-0.1 0, 0.0 -0.771 360.0-151.1-118.3 168.3 -5.0 -38.5 16.4 3 103 A V E -A 10 0A 14 7,-1.7 7,-2.2 -2,-0.3 2,-0.3 -0.992 29.4-105.3-137.1 142.6 -3.1 -36.1 14.1 4 104 A E E +A 9 0A 44 -2,-0.3 88,-0.3 5,-0.2 2,-0.2 -0.545 41.5 176.9 -71.2 126.6 -4.6 -34.3 11.1 5 105 A T E > -A 8 0A 2 3,-1.7 3,-1.4 -2,-0.3 133,-0.5 -0.575 50.5 -91.4-115.5-177.9 -3.5 -35.7 7.7 6 106 A V T 3 S+ 0 0 1 84,-2.5 85,-0.1 1,-0.3 74,-0.1 0.611 129.3 45.9 -71.3 -8.6 -4.5 -34.6 4.2 7 107 A L T 3 S- 0 0 85 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.119 126.5 -83.5-116.6 16.0 -7.3 -37.3 4.5 8 108 A G E < S-A 5 0A 21 -3,-1.4 -3,-1.7 130,-0.2 -1,-0.5 -0.517 76.1 -20.6 110.6 178.9 -8.6 -36.5 7.9 9 109 A P E -A 4 0A 78 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.318 56.9-167.1 -65.6 141.1 -7.5 -37.4 11.5 10 110 A V E -A 3 0A 18 -7,-2.2 -7,-1.7 -2,-0.0 5,-0.1 -0.997 29.7-107.2-132.0 129.2 -5.3 -40.5 11.8 11 111 A P E > -A 2 0A 33 0, 0.0 3,-2.3 0, 0.0 -9,-0.3 -0.338 26.2-131.8 -56.2 133.1 -4.6 -42.3 15.1 12 112 A V G > S+ 0 0 2 -11,-2.7 3,-1.4 1,-0.3 4,-0.4 0.773 105.1 65.5 -56.6 -30.2 -1.0 -41.5 16.0 13 113 A E G 3 S+ 0 0 128 -12,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.543 98.7 56.4 -72.5 -5.1 -0.4 -45.2 16.8 14 114 A Q G < S+ 0 0 124 -3,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.376 78.0 89.4-107.9 4.9 -1.0 -45.9 13.1 15 115 A L < + 0 0 1 -3,-1.4 47,-0.2 -4,-0.1 74,-0.2 0.867 60.6 166.8 -69.0 -35.3 1.6 -43.6 11.6 16 116 A G + 0 0 32 -4,-0.4 2,-0.3 46,-0.1 -1,-0.1 -0.198 53.6 18.2 56.2-147.2 4.3 -46.3 11.6 17 117 A K S S- 0 0 57 43,-0.4 45,-2.9 301,-0.1 46,-2.0 -0.378 81.7-169.0 -61.2 115.4 7.5 -45.7 9.6 18 118 A T E -b 63 0B 3 296,-2.8 2,-0.7 -2,-0.3 243,-0.3 -0.878 30.2-154.8-119.6 137.4 7.8 -41.9 9.0 19 119 A L E -b 64 0B 0 44,-2.5 46,-2.4 -2,-0.4 3,-0.3 -0.941 20.3-158.6 -99.9 117.0 9.9 -39.5 6.8 20 120 A I S S+ 0 0 1 241,-0.8 2,-0.2 -2,-0.7 242,-0.1 0.536 72.5 30.0 -78.3 -5.9 9.7 -36.3 8.8 21 121 A H + 0 0 0 240,-0.2 243,-1.8 45,-0.1 242,-0.4 -0.570 69.9 128.5-160.3 92.3 10.6 -33.9 6.0 22 122 A E - 0 0 0 43,-2.0 2,-0.5 -3,-0.3 46,-0.3 -0.977 38.8-140.6-140.7 151.2 9.9 -34.4 2.3 23 123 A H E -d 266 0C 3 242,-2.1 244,-2.2 -2,-0.3 245,-0.3 -0.959 12.4-175.2-116.5 121.2 8.3 -32.1 -0.3 24 124 A F E S+ 0 0 0 -2,-0.5 244,-1.2 1,-0.3 2,-0.4 0.968 86.1 12.0 -74.6 -53.4 6.0 -33.5 -3.0 25 125 A L E S+d 268 0C 4 242,-0.2 -1,-0.3 241,-0.1 2,-0.3 -0.931 76.6 170.4-124.5 144.2 5.7 -30.1 -4.6 26 126 A F E +d 269 0C 9 242,-2.3 244,-3.2 -2,-0.4 2,-0.4 -0.959 11.1 178.2-154.2 139.5 7.8 -27.1 -3.9 27 127 A G - 0 0 0 45,-2.0 47,-0.1 -2,-0.3 244,-0.1 -0.999 31.1-122.2-142.2 134.5 8.5 -23.6 -5.3 28 128 A Y > - 0 0 40 -2,-0.4 3,-1.9 242,-0.3 74,-0.1 -0.567 55.2 -84.9 -68.6 138.4 10.7 -20.8 -4.1 29 129 A P T 3 S+ 0 0 0 0, 0.0 402,-2.4 0, 0.0 -1,-0.1 -0.179 119.4 41.1 -50.1 131.2 8.6 -17.6 -3.4 30 130 A G T > S+ 0 0 0 41,-0.2 3,-0.9 400,-0.2 4,-0.5 0.096 76.6 111.2 113.8 -16.9 8.1 -15.7 -6.7 31 131 A F G X + 0 0 30 -3,-1.9 3,-1.4 1,-0.2 7,-0.1 0.821 70.0 67.4 -56.4 -31.5 7.6 -18.8 -8.8 32 132 A Q G > S+ 0 0 48 1,-0.3 3,-1.3 2,-0.1 -1,-0.2 0.908 93.7 57.4 -54.5 -45.3 3.9 -17.6 -9.2 33 133 A G G < S+ 0 0 0 -3,-0.9 3,-0.3 1,-0.3 -1,-0.3 0.652 100.1 58.2 -62.5 -15.5 5.1 -14.6 -11.2 34 134 A D G < + 0 0 0 -3,-1.4 4,-0.4 -4,-0.5 -1,-0.3 -0.085 69.0 123.4-107.0 33.7 6.8 -16.9 -13.8 35 135 A V X + 0 0 51 -3,-1.3 3,-0.6 1,-0.2 -1,-0.2 0.829 61.7 63.7 -63.6 -35.5 3.5 -18.7 -14.6 36 136 A T T 3 S+ 0 0 20 -3,-0.3 3,-0.4 1,-0.2 -1,-0.2 0.941 118.6 25.1 -57.9 -49.6 3.6 -18.1 -18.4 37 137 A R T 3 S+ 0 0 84 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.270 131.2 44.4 -95.9 7.2 6.8 -20.1 -18.9 38 138 A G S < S+ 0 0 10 -3,-0.6 233,-0.5 -4,-0.4 -1,-0.2 -0.288 71.6 165.4-146.8 54.3 6.3 -22.3 -15.8 39 139 A T - 0 0 64 -3,-0.4 2,-0.7 1,-0.1 232,-0.1 -0.219 47.3 -98.8 -67.8 164.3 2.7 -23.5 -15.7 40 140 A F - 0 0 62 230,-0.1 2,-1.7 1,-0.0 -1,-0.1 -0.803 26.0-152.4 -90.9 110.8 1.9 -26.4 -13.3 41 141 A R > - 0 0 107 -2,-0.7 4,-2.1 1,-0.2 5,-0.1 -0.642 22.0-178.1 -83.6 86.0 1.7 -29.7 -15.3 42 142 A E H >> S+ 0 0 65 -2,-1.7 4,-2.9 2,-0.2 3,-1.1 0.952 70.2 45.7 -48.1 -79.1 -0.8 -31.3 -12.9 43 143 A D H 3> S+ 0 0 101 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.814 119.0 46.1 -39.8 -39.5 -1.4 -34.9 -14.1 44 144 A E H 3> S+ 0 0 106 2,-0.2 4,-2.6 1,-0.2 -1,-0.3 0.859 111.0 52.6 -74.1 -35.0 2.4 -35.2 -14.6 45 145 A A H <>S+ 0 0 0 -4,-1.7 5,-1.9 2,-0.2 3,-1.6 0.942 108.9 49.0 -71.6 -48.4 8.8 -44.7 -0.1 57 157 A K H ><5S+ 0 0 75 -4,-2.0 3,-3.2 1,-0.3 -2,-0.2 0.877 100.1 67.3 -54.5 -43.7 6.3 -47.5 0.6 58 158 A R T 3<5S+ 0 0 157 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.755 104.4 45.0 -49.8 -27.4 8.6 -49.9 -1.0 59 159 A H T < 5S- 0 0 46 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.079 130.3 -93.1-107.1 21.4 10.9 -49.2 2.0 60 160 A G T < 5S+ 0 0 44 -3,-3.2 -43,-0.4 1,-0.2 2,-0.3 0.404 72.1 152.8 86.7 -2.2 8.2 -49.5 4.6 61 161 A I < + 0 0 1 -5,-1.9 -1,-0.2 1,-0.2 -43,-0.2 -0.431 11.3 165.0 -66.9 124.5 7.3 -45.8 4.8 62 162 A Q + 0 0 71 -45,-2.9 27,-2.9 -2,-0.3 2,-0.4 0.674 62.8 37.2-110.6 -23.2 3.7 -45.2 5.9 63 163 A T E -bc 18 89B 0 -46,-2.0 -44,-2.5 25,-0.2 2,-0.4 -0.988 55.9-173.0-136.8 138.0 3.8 -41.5 6.7 64 164 A V E -bc 19 90B 0 25,-2.5 27,-2.1 -2,-0.4 2,-0.7 -0.993 17.1-146.2-127.8 133.7 5.5 -38.4 5.3 65 165 A V E - c 0 91B 0 -46,-2.4 -43,-2.0 -2,-0.4 27,-0.2 -0.927 15.4-167.0 -98.5 117.3 5.4 -35.0 6.9 66 166 A D E - c 0 92B 2 25,-2.6 27,-0.5 -2,-0.7 -43,-0.2 -0.889 6.6-177.9-106.3 99.7 5.4 -32.5 3.9 67 167 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 0.112 15.8 159.6 -89.8 28.4 6.2 -29.1 5.5 68 168 A T - 0 0 5 -46,-0.3 25,-0.4 -43,-0.1 27,-0.1 -0.248 43.0-120.1 -51.5 121.3 6.0 -27.0 2.4 69 169 A P > > - 0 0 0 0, 0.0 3,-2.2 0, 0.0 5,-1.1 -0.254 19.9-107.9 -65.2 155.8 5.4 -23.4 3.7 70 170 A N G > 5S+ 0 0 12 25,-3.1 3,-0.6 1,-0.3 4,-0.2 0.849 120.6 46.2 -49.2 -46.8 2.2 -21.4 2.8 71 171 A D G 3 5S+ 0 0 1 24,-0.4 -1,-0.3 1,-0.2 -41,-0.2 0.367 101.3 69.8 -81.9 6.0 4.2 -19.1 0.4 72 172 A C G < 5S- 0 0 0 -3,-2.2 -45,-2.0 -43,-0.1 -1,-0.2 0.027 124.5 -79.8-113.1 28.1 6.2 -22.0 -1.2 73 173 A G T < 5 + 0 0 14 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.623 61.4 179.6 90.4 11.2 3.4 -23.7 -3.2 74 174 A R < - 0 0 30 -5,-1.1 -1,-0.2 -4,-0.2 -48,-0.1 -0.237 1.9-178.3 -47.7 129.0 1.7 -25.7 -0.4 75 175 A N > + 0 0 56 -50,-0.1 4,-2.2 1,-0.1 5,-0.2 -0.721 14.0 179.4-139.2 83.1 -1.2 -27.5 -2.1 76 176 A P H > S+ 0 0 11 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.859 84.1 53.4 -51.8 -44.0 -3.4 -29.6 0.3 77 177 A A H > S+ 0 0 46 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.940 110.3 47.1 -61.2 -45.0 -5.8 -30.8 -2.4 78 178 A F H > S+ 0 0 3 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.911 111.7 50.3 -63.7 -40.7 -3.0 -32.0 -4.5 79 179 A L H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 3,-0.3 0.888 105.7 58.0 -63.5 -38.5 -1.4 -33.8 -1.5 80 180 A R H X S+ 0 0 74 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.888 103.7 52.0 -58.8 -38.5 -4.8 -35.4 -0.8 81 181 A R H X S+ 0 0 97 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.816 107.9 51.5 -69.4 -29.0 -4.8 -36.9 -4.3 82 182 A V H X S+ 0 0 0 -4,-1.3 4,-1.2 -3,-0.3 6,-0.3 0.915 112.0 47.3 -71.2 -40.8 -1.3 -38.4 -3.7 83 183 A A H X S+ 0 0 0 -4,-2.2 4,-3.7 2,-0.2 5,-0.4 0.914 110.9 49.3 -65.4 -46.7 -2.5 -39.9 -0.5 84 184 A E H < S+ 0 0 127 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.920 113.0 49.2 -59.2 -42.7 -5.8 -41.4 -2.0 85 185 A E H < S+ 0 0 134 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.743 126.8 23.9 -69.2 -24.6 -3.7 -42.9 -4.8 86 186 A T H < S- 0 0 14 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.597 91.5-125.1-120.1 -14.4 -1.1 -44.4 -2.5 87 187 A G < + 0 0 46 -4,-3.7 2,-0.2 1,-0.3 -3,-0.1 0.553 62.5 145.2 77.8 5.0 -2.7 -45.0 0.9 88 188 A L - 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