==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-SEP-12 4HA0 . COMPND 2 MOLECULE: PHOSPHOTRIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR B.XUE,J.Y.CHOW,W.S.YEW,R.C.ROBINSON . 646 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 454 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 9.9 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 . 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 . 30 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 205 31.7 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 1 2 3 4 4 2 0 2 0 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 4 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 3 A E 0 0 158 0, 0.0 11,-3.1 0, 0.0 12,-0.4 0.000 360.0 360.0 360.0 -69.6 16.8 -42.6 27.3 2 4 A M E -A 11 0A 98 9,-0.3 2,-0.3 10,-0.1 0, 0.0 -0.800 360.0-173.2-114.6 150.0 13.3 -44.1 28.2 3 5 A V E -A 10 0A 11 7,-1.9 7,-1.9 -2,-0.3 2,-0.4 -0.998 26.9-121.0-137.3 136.5 9.7 -43.0 27.9 4 6 A E E +A 9 0A 47 -2,-0.3 2,-0.2 5,-0.2 88,-0.2 -0.611 35.0 178.4 -71.0 125.3 6.5 -44.6 29.3 5 7 A T E > -A 8 0A 1 3,-2.0 3,-1.8 -2,-0.4 133,-0.5 -0.607 50.2 -90.5-113.1-177.3 4.0 -45.5 26.6 6 8 A V T 3 S+ 0 0 2 84,-3.0 85,-0.1 1,-0.3 74,-0.1 0.625 132.2 46.7 -71.4 -10.1 0.6 -47.2 27.0 7 9 A C T 3 S- 0 0 71 1,-0.5 -1,-0.3 83,-0.3 84,-0.1 0.243 124.8 -96.6-111.8 11.4 2.5 -50.4 26.5 8 10 A G E < S-A 5 0A 17 -3,-1.8 -3,-2.0 130,-0.2 -1,-0.5 -0.579 72.7 -7.3 105.3-169.4 5.3 -49.6 29.0 9 11 A P E +A 4 0A 81 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.344 57.8 178.6 -68.6 139.7 8.8 -48.2 28.7 10 12 A V E -A 3 0A 21 -7,-1.9 -7,-1.9 -2,-0.1 5,-0.1 -0.991 34.7-108.0-140.5 130.8 10.2 -47.7 25.2 11 13 A P E > -A 2 0A 54 0, 0.0 3,-1.9 0, 0.0 -9,-0.3 -0.365 24.0-129.8 -58.6 139.2 13.7 -46.2 24.4 12 14 A V G > S+ 0 0 7 -11,-3.1 3,-1.8 1,-0.3 4,-0.5 0.804 104.3 72.8 -57.6 -31.6 13.3 -42.7 22.9 13 15 A E G 3 S+ 0 0 177 -12,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.665 97.8 46.2 -56.2 -23.8 15.6 -44.0 20.1 14 16 A Q G < S+ 0 0 128 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.276 80.7 93.4-111.7 8.8 12.8 -46.1 18.7 15 17 A L < + 0 0 2 -3,-1.8 47,-0.3 1,-0.1 -1,-0.2 0.862 62.8 167.2 -65.2 -34.1 10.0 -43.5 18.8 16 18 A G + 0 0 16 -4,-0.5 2,-0.3 -3,-0.2 -1,-0.1 -0.198 50.4 15.3 54.1-141.9 10.9 -42.7 15.2 17 19 A K S S- 0 0 57 43,-0.3 45,-3.3 -3,-0.1 46,-1.8 -0.449 82.9-172.0 -72.4 127.3 8.5 -40.6 13.2 18 20 A T E -b 63 0B 4 296,-2.3 2,-0.6 -2,-0.3 243,-0.2 -0.938 34.2-150.1-132.6 136.2 6.0 -39.0 15.5 19 21 A L E -b 64 0B 0 44,-2.0 46,-2.3 -2,-0.4 3,-0.2 -0.935 21.0-158.6 -98.5 118.0 2.7 -37.0 15.6 20 22 A I S S+ 0 0 2 241,-0.8 2,-0.2 -2,-0.6 242,-0.1 0.475 72.6 30.6 -80.9 -3.1 3.0 -34.9 18.8 21 23 A H + 0 0 0 240,-0.2 243,-2.4 45,-0.1 242,-0.5 -0.638 69.7 124.7-162.7 97.1 -0.7 -34.2 19.2 22 24 A E - 0 0 2 43,-1.7 2,-0.5 242,-0.2 46,-0.2 -0.973 40.4-137.2-144.8 154.0 -3.8 -36.3 18.2 23 25 A H E -d 266 0C 2 242,-2.5 244,-2.0 -2,-0.3 245,-0.3 -0.968 13.2-175.3-115.9 121.6 -6.8 -37.7 20.1 24 26 A F E S+ 0 0 2 -2,-0.5 244,-1.3 1,-0.2 2,-0.3 0.950 88.1 15.8 -70.4 -49.1 -8.1 -41.3 19.5 25 27 A L E S+d 268 0C 6 242,-0.2 2,-0.3 241,-0.1 -1,-0.2 -0.914 73.0 167.0-116.5 151.0 -11.0 -40.4 21.9 26 28 A F E +d 269 0C 8 242,-1.5 244,-2.3 -2,-0.3 2,-0.4 -0.878 6.3 178.1-159.9 133.1 -12.2 -37.0 23.1 27 29 A G - 0 0 0 45,-1.8 47,-0.1 -2,-0.3 244,-0.1 -0.999 30.2-123.1-131.9 139.6 -15.3 -35.8 24.9 28 30 A Y > - 0 0 40 -2,-0.4 3,-1.6 242,-0.3 4,-0.1 -0.606 52.1 -90.8 -69.5 132.4 -16.4 -32.3 26.1 29 31 A P T 3 S+ 0 0 0 0, 0.0 401,-2.1 0, 0.0 -1,-0.1 -0.193 117.8 46.8 -46.4 127.0 -17.1 -32.5 29.8 30 32 A G T > S+ 0 0 0 399,-0.2 3,-1.6 400,-0.1 4,-0.3 0.144 75.9 110.2 117.4 -11.3 -20.8 -33.3 30.3 31 33 A F G X + 0 0 35 -3,-1.6 3,-1.4 1,-0.3 7,-0.1 0.831 68.6 67.8 -62.6 -29.0 -20.7 -36.0 27.7 32 34 A Q G > S+ 0 0 48 1,-0.3 3,-0.7 -4,-0.1 -1,-0.3 0.774 92.8 57.2 -58.7 -33.9 -21.1 -38.3 30.6 33 35 A G G < S+ 0 0 1 -3,-1.6 3,-0.3 1,-0.2 -1,-0.3 0.575 97.3 62.2 -74.7 -14.0 -24.7 -37.0 31.2 34 36 A D G <> + 0 0 0 -3,-1.4 4,-1.0 -4,-0.3 3,-0.4 -0.079 65.4 124.5-100.9 25.9 -25.8 -37.9 27.6 35 37 A V T <4 + 0 0 46 -3,-0.7 3,-0.4 1,-0.2 4,-0.4 0.864 63.0 60.9 -60.6 -38.7 -25.2 -41.6 28.1 36 38 A T T 4 S+ 0 0 25 -3,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.917 122.5 23.4 -59.9 -44.6 -28.7 -42.7 27.1 37 39 A R T 4 S+ 0 0 91 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.372 134.3 41.6 -97.0 -1.2 -28.4 -41.2 23.7 38 40 A G < + 0 0 8 -4,-1.0 233,-0.6 -3,-0.4 -2,-0.2 -0.163 69.7 162.9-141.2 43.2 -24.6 -41.3 23.6 39 41 A T - 0 0 71 -4,-0.4 2,-0.4 -3,-0.3 -3,-0.0 -0.324 46.5-104.7 -69.6 150.8 -23.2 -44.5 25.1 40 42 A F - 0 0 72 1,-0.1 2,-1.1 230,-0.1 3,-0.1 -0.639 26.4-142.7 -77.4 126.0 -19.6 -45.4 24.4 41 43 A R > - 0 0 181 -2,-0.4 4,-2.4 1,-0.2 5,-0.3 -0.728 15.1-166.1 -96.4 99.1 -19.4 -48.2 21.8 42 44 A E H > S+ 0 0 77 -2,-1.1 4,-0.9 1,-0.2 -1,-0.2 0.746 77.7 33.2 -61.6 -40.5 -16.5 -50.2 23.0 43 45 A D H > S+ 0 0 98 2,-0.2 4,-2.2 3,-0.1 -1,-0.2 0.878 119.1 45.0 -91.6 -37.6 -15.8 -52.4 20.1 44 46 A E H > S+ 0 0 83 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.875 111.9 56.9 -69.1 -36.0 -16.7 -50.2 17.0 45 47 A S H X S+ 0 0 11 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.917 108.2 46.9 -55.8 -44.3 -14.8 -47.4 18.7 46 48 A L H X S+ 0 0 20 -4,-0.9 4,-3.5 -5,-0.3 5,-0.3 0.905 109.3 52.7 -66.0 -43.6 -11.8 -49.7 18.8 47 49 A R H X S+ 0 0 169 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.932 114.0 45.1 -54.8 -43.6 -12.3 -50.7 15.2 48 50 A V H X S+ 0 0 48 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.904 115.0 45.9 -68.3 -42.8 -12.3 -46.9 14.4 49 51 A A H X S+ 0 0 0 -4,-2.9 4,-1.9 2,-0.2 -2,-0.2 0.871 113.3 50.0 -67.1 -40.0 -9.3 -46.2 16.6 50 52 A V H X S+ 0 0 15 -4,-3.5 4,-2.7 2,-0.2 5,-0.2 0.935 110.1 50.2 -63.4 -46.8 -7.3 -49.1 15.2 51 53 A E H X S+ 0 0 88 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.883 107.3 54.8 -61.2 -37.3 -8.1 -48.0 11.7 52 54 A A H X S+ 0 0 6 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.923 110.2 46.0 -59.6 -46.0 -6.9 -44.5 12.5 53 55 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.947 109.1 54.2 -60.4 -50.4 -3.6 -45.9 13.7 54 56 A E H X S+ 0 0 45 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.836 106.7 55.0 -55.8 -34.3 -3.2 -48.2 10.7 55 57 A K H >< S+ 0 0 74 -4,-1.9 3,-1.1 -5,-0.2 -1,-0.2 0.945 107.5 45.9 -60.9 -51.8 -3.7 -45.0 8.5 56 58 A M H ><>S+ 0 0 1 -4,-1.7 5,-1.5 1,-0.3 3,-1.5 0.823 106.4 61.6 -65.5 -29.9 -0.9 -43.1 10.2 57 59 A K H ><5S+ 0 0 80 -4,-2.1 3,-1.0 1,-0.3 -1,-0.3 0.767 94.3 63.3 -66.2 -24.4 1.3 -46.2 9.9 58 60 A R T <<5S+ 0 0 172 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.505 103.9 47.7 -77.7 -4.7 0.9 -45.9 6.1 59 61 A H T < 5S- 0 0 51 -3,-1.5 -1,-0.2 -4,-0.2 -2,-0.2 0.232 127.5 -95.9-119.2 10.9 2.7 -42.6 6.1 60 62 A G T < 5S+ 0 0 35 -3,-1.0 -43,-0.3 1,-0.3 -3,-0.2 0.111 71.0 150.0 102.8 -19.7 5.5 -43.8 8.3 61 63 A I < + 0 0 3 -5,-1.5 -1,-0.3 1,-0.2 -43,-0.2 -0.193 13.7 169.8 -56.2 130.2 4.3 -42.7 11.8 62 64 A Q + 0 0 83 -45,-3.3 27,-2.3 -47,-0.3 2,-0.4 0.559 63.4 37.3-110.2 -20.3 5.6 -45.0 14.5 63 65 A T E -bc 18 89B 0 -46,-1.8 -44,-2.0 25,-0.2 2,-0.4 -0.998 57.1-168.9-143.8 138.0 4.5 -43.0 17.6 64 66 A V E -bc 19 90B 0 25,-2.4 27,-2.1 -2,-0.4 2,-0.6 -0.997 14.6-147.0-128.7 129.2 1.6 -40.8 18.6 65 67 A V E - c 0 91B 0 -46,-2.3 -43,-1.7 -2,-0.4 27,-0.2 -0.873 15.5-168.1 -91.2 121.2 1.3 -38.5 21.6 66 68 A D E + c 0 92B 3 25,-3.1 27,-0.7 -2,-0.6 -43,-0.1 -0.900 9.6 178.3-114.3 101.3 -2.3 -38.5 22.8 67 69 A P + 0 0 0 0, 0.0 -44,-0.1 0, 0.0 25,-0.1 -0.134 15.0 160.9 -99.4 37.2 -2.7 -35.7 25.4 68 70 A T - 0 0 4 -46,-0.2 25,-0.3 1,-0.1 27,-0.1 -0.423 44.9-114.8 -55.6 122.8 -6.4 -36.1 26.0 69 71 A P > > - 0 0 0 0, 0.0 3,-2.0 0, 0.0 5,-1.3 -0.292 15.2-117.3 -61.2 149.2 -7.1 -34.4 29.4 70 72 A N G > 5S+ 0 0 9 25,-3.5 3,-0.6 1,-0.3 26,-0.2 0.799 117.8 47.8 -54.6 -34.4 -8.2 -36.4 32.4 71 73 A D G 3 5S+ 0 0 3 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.323 101.9 66.3 -93.6 7.1 -11.5 -34.5 32.5 72 74 A C G < 5S- 0 0 0 -3,-2.0 -45,-1.8 -44,-0.1 -1,-0.2 -0.102 126.4 -80.8-119.4 34.0 -12.1 -34.9 28.7 73 75 A G T < 5 - 0 0 17 -3,-0.6 -3,-0.2 1,-0.2 -2,-0.1 0.642 61.0-179.1 83.3 15.7 -12.6 -38.7 28.6 74 76 A R < - 0 0 29 -5,-1.3 -1,-0.2 -47,-0.1 -48,-0.1 -0.211 2.2-176.1 -43.8 132.4 -9.0 -39.9 28.7 75 77 A N > + 0 0 55 1,-0.1 4,-2.1 -50,-0.1 3,-0.3 -0.737 12.4 177.7-142.0 87.4 -9.0 -43.7 28.5 76 78 A P H > S+ 0 0 9 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.859 82.4 55.6 -65.3 -36.3 -5.5 -45.3 28.8 77 79 A A H > S+ 0 0 33 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.878 108.1 49.2 -61.4 -39.9 -6.7 -48.9 28.7 78 80 A F H > S+ 0 0 3 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.921 109.4 51.9 -65.4 -44.7 -8.5 -48.2 25.4 79 81 A L H X S+ 0 0 5 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.932 107.9 53.0 -52.0 -47.7 -5.3 -46.6 24.1 80 82 A R H X S+ 0 0 71 -4,-2.6 4,-3.0 1,-0.2 -1,-0.2 0.863 104.5 54.3 -59.5 -38.7 -3.4 -49.7 25.1 81 83 A R H X S+ 0 0 90 -4,-1.8 4,-0.7 2,-0.2 -1,-0.2 0.943 109.5 49.0 -59.0 -44.7 -5.9 -51.9 23.2 82 84 A V H < S+ 0 0 0 -4,-2.1 3,-0.5 1,-0.2 4,-0.4 0.918 115.2 43.9 -57.3 -46.0 -5.1 -49.7 20.1 83 85 A A H >X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 3,-0.9 0.887 107.0 56.8 -71.7 -41.6 -1.4 -50.1 20.6 84 86 A E H 3< S+ 0 0 144 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.609 116.2 39.6 -66.1 -12.7 -1.4 -53.9 21.4 85 87 A E T 3< S+ 0 0 115 -4,-0.7 -1,-0.2 -3,-0.5 -2,-0.2 0.379 124.3 34.4-117.7 3.4 -3.1 -54.4 18.0 86 88 A T T <4 S- 0 0 10 -3,-0.9 -2,-0.2 -4,-0.4 -3,-0.2 0.577 90.7-130.7-121.9 -21.6 -1.2 -51.9 15.8 87 89 A G < + 0 0 61 -4,-2.8 -4,-0.1 1,-0.3 -3,-0.1 0.432 61.3 145.1 76.6 -0.4 2.3 -52.0 17.3 88 90 A L - 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