==== 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 3F4D . 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) . 24391.0 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 . 66 10.2 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 . 0 0.0 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 . 1 0.2 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 . 208 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 3.7 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 3 2 7 2 1 1 0 2 2 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 6 7 1 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 3 A K 0 0 166 0, 0.0 11,-2.2 0, 0.0 12,-0.5 0.000 360.0 360.0 360.0 -34.5 -4.4 -40.4 20.0 2 4 A T E -A 11 0A 73 9,-0.3 2,-0.3 10,-0.1 0, 0.0 -0.922 360.0-158.7-127.3 159.0 -4.9 -39.1 16.5 3 5 A V E -A 10 0A 13 7,-2.1 7,-2.0 -2,-0.3 2,-0.3 -0.986 30.5-106.7-132.6 143.9 -3.0 -36.7 14.2 4 6 A E E +A 9 0A 43 -2,-0.3 2,-0.2 5,-0.2 88,-0.2 -0.559 41.3 175.2 -74.9 129.5 -4.4 -34.8 11.2 5 7 A T E > -A 8 0A 1 3,-1.1 3,-2.1 -2,-0.3 133,-0.5 -0.727 49.8 -92.7-123.2 174.2 -3.3 -36.0 7.8 6 8 A V T 3 S+ 0 0 2 84,-2.7 74,-0.1 1,-0.3 85,-0.1 0.658 129.8 46.2 -64.4 -12.8 -4.3 -35.0 4.2 7 9 A L T 3 S- 0 0 89 1,-0.5 -1,-0.3 83,-0.2 84,-0.1 0.341 126.3 -93.7-108.2 4.2 -7.0 -37.7 4.4 8 10 A G E < S-A 5 0A 19 -3,-2.1 -3,-1.1 130,-0.2 -1,-0.5 -0.589 73.3 -10.1 112.9-177.0 -8.2 -36.7 7.8 9 11 A P E -A 4 0A 80 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.230 57.6-172.7 -59.4 139.2 -7.4 -37.9 11.4 10 12 A V E -A 3 0A 18 -7,-2.0 -7,-2.1 79,-0.0 2,-0.2 -0.999 32.6-104.1-136.0 133.0 -5.3 -41.0 11.9 11 13 A P E > -A 2 0A 28 0, 0.0 3,-2.9 0, 0.0 -9,-0.3 -0.397 24.1-137.5 -58.9 125.9 -4.5 -42.9 15.1 12 14 A V G > S+ 0 0 3 -11,-2.2 3,-1.4 1,-0.3 4,-0.4 0.780 104.0 68.0 -51.6 -31.0 -0.9 -42.0 16.2 13 15 A E G 3 S+ 0 0 120 -12,-0.5 -1,-0.3 1,-0.3 -11,-0.1 0.635 101.1 50.8 -66.1 -12.6 -0.5 -45.7 17.0 14 16 A Q G < S+ 0 0 118 -3,-2.9 -1,-0.3 1,-0.1 -2,-0.2 0.346 76.9 94.2-108.0 2.6 -0.8 -46.3 13.3 15 17 A L < + 0 0 1 -3,-1.4 47,-0.2 -4,-0.2 74,-0.2 0.951 60.8 166.7 -60.1 -44.8 1.8 -43.9 11.9 16 18 A G + 0 0 29 -4,-0.4 2,-0.2 299,-0.1 -1,-0.1 -0.339 49.8 17.3 67.2-151.1 4.3 -46.7 11.8 17 19 A K S S- 0 0 59 43,-0.4 45,-2.6 301,-0.1 46,-2.0 -0.366 82.4-167.7 -59.6 120.2 7.6 -46.2 9.9 18 20 A T E -b 63 0B 3 296,-3.0 2,-0.7 -2,-0.2 243,-0.3 -0.940 31.5-155.1-127.6 132.9 8.0 -42.5 9.3 19 21 A L E -b 64 0B 0 44,-2.2 46,-2.1 -2,-0.4 3,-0.2 -0.902 21.4-159.0 -95.4 115.7 10.2 -40.2 7.2 20 22 A I S S+ 0 0 3 241,-1.0 2,-0.2 -2,-0.7 242,-0.1 0.567 71.1 29.0 -76.4 -12.5 10.0 -36.9 9.2 21 23 A H S S+ 0 0 0 240,-0.2 243,-2.0 45,-0.1 242,-0.5 -0.686 70.7 129.5-158.1 99.4 11.0 -34.4 6.5 22 24 A E - 0 0 1 43,-1.8 2,-0.5 -2,-0.2 46,-0.3 -0.980 38.2-141.4-145.6 149.8 10.3 -34.8 2.8 23 25 A H E -d 266 0C 4 242,-2.2 244,-2.6 -2,-0.3 245,-0.2 -0.955 12.6-175.7-118.8 119.5 8.8 -32.5 0.1 24 26 A F E S+ 0 0 1 -2,-0.5 244,-1.3 1,-0.3 2,-0.4 0.932 85.3 16.7 -74.3 -42.5 6.5 -33.8 -2.6 25 27 A L E S+d 268 0C 5 242,-0.2 2,-0.3 241,-0.1 -1,-0.3 -0.943 73.7 169.6-127.1 147.3 6.3 -30.3 -4.1 26 28 A F E +d 269 0C 8 242,-1.8 244,-3.8 -2,-0.4 2,-0.3 -0.948 7.9 174.6-160.9 139.0 8.5 -27.3 -3.5 27 29 A G - 0 0 0 45,-2.2 244,-0.1 -2,-0.3 47,-0.1 -0.995 33.1-117.9-145.3 138.5 9.1 -23.9 -4.9 28 30 A Y > - 0 0 48 -2,-0.3 3,-2.0 242,-0.3 4,-0.2 -0.568 53.5 -90.0 -71.6 133.8 11.3 -21.0 -3.9 29 31 A P T 3 S+ 0 0 0 0, 0.0 402,-2.2 0, 0.0 -1,-0.1 -0.192 118.2 43.3 -44.8 126.6 9.1 -17.9 -3.2 30 32 A G T > S+ 0 0 0 400,-0.2 3,-1.0 401,-0.1 4,-0.3 0.153 77.1 103.8 117.9 -17.4 8.8 -16.1 -6.5 31 33 A F G X S+ 0 0 30 -3,-2.0 3,-1.6 1,-0.2 7,-0.1 0.786 71.7 69.7 -65.2 -26.6 8.1 -19.1 -8.7 32 34 A Q G > S+ 0 0 53 1,-0.3 3,-0.9 -4,-0.2 -1,-0.2 0.847 93.9 56.2 -60.0 -32.0 4.5 -18.1 -8.8 33 35 A G G < S+ 0 0 0 -3,-1.0 3,-0.3 1,-0.3 -1,-0.3 0.591 98.4 61.1 -76.5 -9.6 5.5 -15.1 -10.9 34 36 A D G <> + 0 0 0 -3,-1.6 4,-2.1 -4,-0.3 3,-0.3 -0.066 66.5 127.7-105.7 30.5 7.1 -17.3 -13.5 35 37 A V T <4 + 0 0 50 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.868 62.1 60.3 -55.6 -42.7 3.8 -19.1 -14.3 36 38 A T T 4 S+ 0 0 12 -3,-0.3 3,-0.3 1,-0.2 -1,-0.2 0.907 123.0 19.3 -58.1 -45.3 3.9 -18.5 -18.1 37 39 A R T 4 S+ 0 0 79 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.529 128.6 50.9-103.4 -4.9 7.2 -20.4 -18.6 38 40 A G S < S+ 0 0 7 -4,-2.1 233,-0.5 234,-0.2 -1,-0.2 -0.319 76.4 166.3-127.1 49.5 7.2 -22.4 -15.4 39 41 A T - 0 0 73 -3,-0.3 2,-0.7 1,-0.1 -3,-0.1 -0.227 41.0-110.7 -64.9 154.3 3.7 -24.0 -15.4 40 42 A F - 0 0 68 230,-0.1 2,-1.6 1,-0.0 3,-0.1 -0.772 20.9-151.2 -90.5 111.8 2.7 -26.8 -13.0 41 43 A R > - 0 0 171 -2,-0.7 4,-2.8 1,-0.2 3,-0.4 -0.646 14.2-167.4 -87.9 86.0 2.2 -30.0 -15.0 42 44 A E H > S+ 0 0 69 -2,-1.6 4,-2.6 1,-0.2 5,-0.2 0.865 78.5 42.9 -34.5 -71.1 -0.3 -31.6 -12.7 43 45 A D H > S+ 0 0 106 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.839 116.3 47.6 -53.8 -40.4 -0.4 -35.2 -14.0 44 46 A E H > S+ 0 0 95 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.941 111.0 50.5 -69.7 -44.0 3.3 -35.4 -14.4 45 47 A A H X S+ 0 0 6 -4,-2.8 4,-3.4 1,-0.2 -2,-0.2 0.939 112.5 47.9 -55.6 -47.9 4.0 -34.0 -10.9 46 48 A L H X S+ 0 0 23 -4,-2.6 4,-3.1 -5,-0.3 -1,-0.2 0.840 108.9 53.8 -62.5 -34.1 1.6 -36.6 -9.5 47 49 A R H X S+ 0 0 171 -4,-1.7 4,-2.0 -5,-0.2 -1,-0.2 0.956 114.2 41.8 -64.6 -48.0 3.2 -39.4 -11.5 48 50 A V H X S+ 0 0 54 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.895 114.8 51.4 -64.3 -43.1 6.5 -38.4 -10.0 49 51 A A H X S+ 0 0 0 -4,-3.4 4,-2.8 -5,-0.2 5,-0.2 0.984 111.2 47.9 -56.3 -58.9 5.0 -37.9 -6.6 50 52 A V H X S+ 0 0 31 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.802 109.4 51.7 -53.5 -38.6 3.4 -41.3 -6.7 51 53 A E H X S+ 0 0 94 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.956 110.6 49.1 -66.0 -46.6 6.5 -43.1 -7.8 52 54 A A H X S+ 0 0 7 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.946 111.0 50.0 -55.2 -49.9 8.4 -41.5 -4.9 53 55 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.898 110.3 50.6 -55.8 -42.0 5.7 -42.6 -2.5 54 56 A E H X S+ 0 0 48 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.850 106.3 55.0 -67.3 -32.4 5.8 -46.1 -3.9 55 57 A K H < S+ 0 0 75 -4,-2.3 -1,-0.2 -3,-0.2 4,-0.2 0.834 109.1 48.5 -69.6 -28.4 9.6 -46.1 -3.4 56 58 A M H ><>S+ 0 0 0 -4,-1.7 5,-2.0 -5,-0.2 3,-2.0 0.930 108.5 51.4 -76.3 -44.7 9.1 -45.3 0.2 57 59 A K H ><5S+ 0 0 84 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.785 99.8 66.9 -61.2 -25.8 6.5 -48.0 0.8 58 60 A R T 3<5S+ 0 0 149 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.668 104.6 43.6 -68.4 -17.4 8.9 -50.4 -0.7 59 61 A H T < 5S- 0 0 46 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.164 130.5 -91.3-113.0 15.3 11.1 -49.8 2.3 60 62 A G T < 5S+ 0 0 42 -3,-1.5 -43,-0.4 1,-0.3 -3,-0.2 0.350 73.3 151.7 95.5 -8.0 8.4 -50.0 4.9 61 63 A I < + 0 0 3 -5,-2.0 -1,-0.3 1,-0.2 -43,-0.2 -0.363 10.4 163.6 -62.6 133.0 7.5 -46.3 5.0 62 64 A Q + 0 0 90 -45,-2.6 27,-3.2 1,-0.3 2,-0.4 0.576 61.6 39.3-121.3 -25.2 3.9 -45.7 5.9 63 65 A T E -bc 18 89B 0 -46,-2.0 -44,-2.2 25,-0.2 2,-0.4 -0.984 55.8-173.2-137.2 141.9 4.0 -42.0 6.9 64 66 A V E -bc 19 90B 0 25,-2.6 27,-2.5 -2,-0.4 2,-0.7 -0.999 16.3-147.6-135.1 134.8 5.6 -38.9 5.6 65 67 A V E - c 0 91B 0 -46,-2.1 -43,-1.8 -2,-0.4 27,-0.2 -0.926 13.7-167.1-101.7 117.2 5.7 -35.5 7.1 66 68 A D - 0 0 3 25,-2.9 27,-0.5 -2,-0.7 -43,-0.2 -0.883 5.6-177.1-106.3 94.7 5.8 -32.9 4.3 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 0.028 18.0 158.8 -86.0 29.1 6.7 -29.6 6.0 68 70 A T - 0 0 4 -46,-0.3 25,-0.4 1,-0.1 5,-0.1 -0.351 43.3-116.4 -56.0 119.4 6.5 -27.5 2.9 69 71 A P > > - 0 0 0 0, 0.0 3,-2.2 0, 0.0 5,-0.9 -0.098 18.0-111.2 -57.9 151.9 5.9 -23.8 4.0 70 72 A N G > 5S+ 0 0 12 25,-3.6 3,-0.6 1,-0.3 4,-0.2 0.840 120.0 45.9 -52.2 -38.0 2.8 -21.8 3.1 71 73 A D G 3 5S+ 0 0 1 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.306 102.7 66.4 -91.9 10.3 4.9 -19.6 0.9 72 74 A C G < 5S- 0 0 0 -3,-2.2 -45,-2.2 -43,-0.1 -1,-0.2 0.120 125.0 -75.4-117.6 18.5 6.8 -22.4 -0.9 73 75 A G T < 5 + 0 0 13 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.720 60.9 179.4 97.6 23.3 4.0 -24.1 -2.8 74 76 A R < + 0 0 31 -5,-0.9 -1,-0.2 -4,-0.2 -48,-0.1 -0.360 2.7 176.8 -57.5 134.7 2.1 -26.1 -0.1 75 77 A N > + 0 0 62 1,-0.1 4,-2.3 -50,-0.1 3,-0.4 -0.632 14.2 174.8-146.6 80.5 -0.7 -27.9 -1.8 76 78 A P H > S+ 0 0 13 0, 0.0 4,-3.6 0, 0.0 5,-0.2 0.916 83.0 57.8 -53.9 -47.2 -2.8 -30.1 0.5 77 79 A A H > S+ 0 0 41 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.903 109.8 44.8 -52.3 -43.4 -5.3 -30.9 -2.2 78 80 A F H > S+ 0 0 3 -3,-0.4 4,-1.6 2,-0.2 -1,-0.2 0.894 111.8 52.2 -69.2 -37.7 -2.4 -32.3 -4.3 79 81 A L H X S+ 0 0 6 -4,-2.3 4,-2.4 1,-0.2 3,-0.4 0.942 106.1 55.3 -62.2 -44.3 -1.0 -34.1 -1.4 80 82 A R H X S+ 0 0 73 -4,-3.6 4,-3.0 1,-0.3 -1,-0.2 0.887 103.7 54.4 -54.8 -43.3 -4.4 -35.7 -0.8 81 83 A R H X S+ 0 0 99 -4,-1.6 4,-1.7 -5,-0.2 -1,-0.3 0.890 109.8 47.0 -59.4 -38.1 -4.4 -37.0 -4.3 82 84 A V H X S+ 0 0 0 -4,-1.6 4,-0.9 -3,-0.4 6,-0.4 0.880 113.8 47.5 -70.5 -37.9 -1.1 -38.7 -3.7 83 85 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 3,-0.4 0.869 109.3 53.6 -68.9 -39.6 -2.3 -40.2 -0.4 84 86 A E H < S+ 0 0 121 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.915 113.0 44.2 -63.5 -39.6 -5.5 -41.4 -2.0 85 87 A E H < S+ 0 0 142 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.602 125.1 28.8 -82.9 -11.6 -3.5 -43.2 -4.7 86 88 A T H < S- 0 0 8 -4,-0.9 -2,-0.2 -3,-0.4 -3,-0.2 0.601 90.7-125.6-122.7 -17.8 -0.9 -44.8 -2.4 87 89 A G < + 0 0 48 -4,-2.4 2,-0.2 1,-0.3 -4,-0.1 0.523 61.3 146.1 82.0 3.1 -2.4 -45.3 1.0 88 90 A L - 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