==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-FEB-11 3QU9 . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR Y.PATSKOVSKY,H.HUANG,R.TORO,J.A.GERLT,S.K.BURLEY,D.DUNAWAY-M . 225 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10448.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.4 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 . 9 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 37.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.2 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 1 1 2 0 0 1 3 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 3 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 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 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 -1 A S > 0 0 96 0, 0.0 4,-0.7 0, 0.0 223,-0.0 0.000 360.0 360.0 360.0 -37.1 -9.7 16.0 -20.9 2 0 A H H > + 0 0 178 1,-0.2 4,-0.5 2,-0.1 3,-0.4 0.898 360.0 48.2 -65.7 -45.0 -11.5 17.9 -23.6 3 1 A M H > S+ 0 0 89 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.570 96.7 70.0 -80.0 -14.5 -14.1 19.1 -21.0 4 2 A R H >4 S+ 0 0 35 1,-0.2 3,-0.6 2,-0.2 -1,-0.2 0.918 98.5 49.4 -67.1 -43.9 -11.5 20.2 -18.4 5 3 A K H 3< S+ 0 0 178 -4,-0.7 -1,-0.2 -3,-0.4 -2,-0.2 0.745 106.0 60.2 -65.0 -24.8 -10.4 23.1 -20.6 6 4 A K H 3< S+ 0 0 99 -4,-0.5 -1,-0.2 161,-0.1 -2,-0.2 0.820 80.6 112.7 -68.7 -34.3 -14.1 24.0 -21.0 7 5 A L << + 0 0 16 -4,-0.9 162,-0.2 -3,-0.6 161,-0.1 -0.067 26.0 157.2 -51.1 131.8 -14.6 24.5 -17.2 8 6 A K + 0 0 112 160,-3.4 102,-2.1 1,-0.3 2,-0.3 0.526 61.6 25.6-126.3 -20.1 -15.3 28.0 -16.0 9 7 A A E -ab 110 169A 1 159,-1.5 161,-1.6 100,-0.3 2,-0.5 -0.999 54.3-144.1-153.9 146.3 -17.0 27.5 -12.6 10 8 A V E -ab 111 170A 0 100,-2.5 102,-2.3 -2,-0.3 2,-0.7 -0.972 19.8-153.4-117.1 125.6 -17.3 25.1 -9.6 11 9 A L E -ab 112 171A 0 159,-3.4 161,-2.8 -2,-0.5 2,-0.4 -0.872 14.5-166.7-109.5 106.9 -20.8 24.9 -8.0 12 10 A F E -ab 113 172A 0 100,-2.9 102,-3.1 -2,-0.7 2,-0.2 -0.751 18.3-139.9 -98.8 136.8 -20.8 23.9 -4.4 13 11 A D - 0 0 4 159,-2.0 5,-0.4 -2,-0.4 102,-0.2 -0.528 19.5-144.9 -72.8 157.7 -23.7 22.8 -2.1 14 12 A M S >>>S+ 0 0 0 -2,-0.2 4,-2.2 3,-0.2 3,-1.9 0.919 75.3 63.8 -90.5 -66.9 -23.2 24.4 1.4 15 13 A N B 345S+f 19 0B 13 1,-0.3 159,-0.2 2,-0.2 5,-0.2 -0.390 120.1 6.5 -62.3 119.1 -24.5 21.9 4.0 16 14 A G T 345S+ 0 0 0 3,-2.8 -1,-0.3 -2,-0.2 178,-0.2 0.427 134.1 51.1 91.5 0.4 -22.3 18.7 3.9 17 15 A V T <45S+ 0 0 0 -3,-1.9 -2,-0.2 2,-0.3 -3,-0.2 0.582 124.0 16.2-130.2 -58.1 -19.8 20.2 1.5 18 16 A L T <5S+ 0 0 0 -4,-2.2 76,-2.8 -5,-0.4 2,-0.4 0.897 132.9 32.8 -87.0 -48.8 -18.7 23.6 2.7 19 17 A F B + 0 0 0 -2,-1.7 4,-2.0 70,-0.1 3,-0.4 0.505 34.9 91.0-113.8 -12.4 -23.7 21.1 9.4 22 20 A M H > S+ 0 0 12 -3,-0.4 4,-3.2 1,-0.2 5,-0.3 0.840 80.1 58.4 -66.8 -35.2 -25.7 18.1 8.5 23 21 A P H > S+ 0 0 58 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.914 113.6 43.7 -55.6 -36.5 -25.6 16.3 12.0 24 22 A Y H > S+ 0 0 63 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.875 112.3 50.2 -72.0 -42.4 -27.1 19.4 13.3 25 23 A H H X S+ 0 0 6 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.933 113.3 46.2 -65.7 -44.2 -29.7 19.8 10.5 26 24 A S H X S+ 0 0 5 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.894 112.9 49.6 -62.9 -42.2 -30.9 16.2 10.9 27 25 A E H X S+ 0 0 55 -4,-1.6 4,-2.6 -5,-0.3 5,-0.2 0.951 112.0 49.4 -60.3 -49.3 -31.0 16.5 14.7 28 26 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.860 109.9 48.6 -61.6 -42.6 -33.0 19.7 14.4 29 27 A W H X S+ 0 0 21 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.938 113.4 48.9 -58.0 -51.1 -35.6 18.3 11.9 30 28 A H H X S+ 0 0 20 -4,-2.3 4,-2.3 2,-0.2 10,-0.3 0.896 114.9 43.8 -54.6 -47.6 -36.1 15.2 14.1 31 29 A Q H X S+ 0 0 53 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.920 113.6 48.0 -69.3 -45.8 -36.6 17.2 17.3 32 30 A V H X S+ 0 0 6 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.872 114.4 48.1 -65.5 -36.8 -38.9 19.9 15.9 33 31 A M H X>S+ 0 0 0 -4,-2.3 5,-2.8 -5,-0.2 4,-1.0 0.923 109.6 51.8 -66.9 -47.1 -41.0 17.2 14.2 34 32 A K H ><5S+ 0 0 121 -4,-2.3 3,-0.9 3,-0.2 -2,-0.2 0.923 109.9 51.0 -49.6 -48.9 -41.1 15.2 17.5 35 33 A T H 3<5S+ 0 0 119 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.844 109.2 50.4 -62.1 -34.6 -42.3 18.4 19.3 36 34 A H H 3<5S- 0 0 83 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.653 125.7-101.3 -77.4 -15.3 -45.0 18.9 16.6 37 35 A G T <<5S+ 0 0 62 -4,-1.0 2,-0.3 -3,-0.9 -3,-0.2 0.735 83.1 117.4 98.7 29.7 -46.2 15.4 17.1 38 36 A L < - 0 0 13 -5,-2.8 2,-0.7 -8,-0.1 -1,-0.3 -0.976 60.5-127.4-131.0 145.1 -44.6 13.8 14.0 39 37 A D + 0 0 111 -2,-0.3 2,-0.4 21,-0.1 -9,-0.1 -0.806 36.6 156.8 -92.0 114.5 -42.0 11.0 13.5 40 38 A L - 0 0 3 -2,-0.7 -6,-0.2 -10,-0.3 -7,-0.1 -0.912 31.1-144.4-135.1 108.7 -39.1 12.0 11.3 41 39 A S > - 0 0 48 -2,-0.4 4,-2.0 1,-0.1 5,-0.1 -0.291 21.4-117.0 -69.7 157.1 -36.0 10.0 11.9 42 40 A R H > S+ 0 0 105 2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.863 117.2 53.9 -55.9 -42.7 -32.5 11.5 11.7 43 41 A E H > S+ 0 0 137 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.887 109.1 47.8 -59.7 -42.4 -31.7 9.2 8.7 44 42 A E H > S+ 0 0 57 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.843 105.7 57.5 -69.6 -36.7 -34.8 10.3 6.8 45 43 A A H < S+ 0 0 2 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.880 105.6 52.4 -55.3 -39.4 -33.9 14.0 7.5 46 44 A Y H >< S+ 0 0 30 -4,-1.5 3,-1.1 1,-0.2 -2,-0.2 0.841 104.6 55.3 -66.7 -31.9 -30.7 13.1 5.7 47 45 A M H 3< S+ 0 0 71 -4,-1.1 130,-0.2 1,-0.3 -1,-0.2 0.799 105.9 52.1 -72.4 -29.2 -32.7 11.7 2.8 48 46 A H T >< S+ 0 0 5 -4,-1.6 3,-1.9 -3,-0.2 -1,-0.3 0.345 77.8 133.2 -82.4 3.3 -34.5 15.1 2.5 49 47 A E T < + 0 0 15 -3,-1.1 128,-0.5 1,-0.2 129,-0.3 -0.378 68.4 31.5 -62.2 129.8 -31.2 17.0 2.4 50 48 A G T 3 S+ 0 0 12 1,-0.5 99,-0.5 127,-0.1 -1,-0.2 -0.186 92.5 111.0 112.9 -40.2 -31.6 19.5 -0.5 51 49 A R S < S- 0 0 47 -3,-1.9 -1,-0.5 97,-0.1 97,-0.1 -0.262 76.8-100.5 -63.5 155.2 -35.3 20.1 -0.3 52 50 A T > - 0 0 23 95,-0.4 4,-3.1 97,-0.3 5,-0.2 -0.375 32.3-114.3 -62.2 152.1 -36.7 23.5 0.8 53 51 A G H > S+ 0 0 10 63,-0.3 4,-2.9 1,-0.2 5,-0.2 0.936 120.8 53.4 -51.6 -46.4 -37.9 23.5 4.4 54 52 A A H > S+ 0 0 46 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 111.2 44.6 -59.1 -41.7 -41.4 24.0 3.0 55 53 A S H > S+ 0 0 32 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.951 113.0 50.2 -67.5 -52.5 -41.0 20.9 0.8 56 54 A T H X S+ 0 0 2 -4,-3.1 4,-2.5 2,-0.2 5,-0.2 0.944 113.7 46.5 -45.9 -54.9 -39.5 18.7 3.5 57 55 A I H X S+ 0 0 0 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.939 112.5 48.1 -60.8 -51.7 -42.3 19.7 5.9 58 56 A N H X S+ 0 0 28 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.931 112.0 49.8 -53.9 -48.8 -45.1 19.1 3.4 59 57 A I H X S+ 0 0 25 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.925 111.7 48.3 -56.7 -46.9 -43.7 15.7 2.4 60 58 A V H X S+ 0 0 4 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.875 109.7 53.1 -64.6 -37.6 -43.4 14.6 6.0 61 59 A F H X>S+ 0 0 1 -4,-2.5 4,-2.4 -5,-0.2 6,-0.9 0.903 111.5 46.2 -61.9 -42.5 -47.0 15.8 6.7 62 60 A Q H X5S+ 0 0 87 -4,-2.2 4,-1.6 4,-0.2 -2,-0.2 0.971 114.7 45.3 -63.8 -55.3 -48.3 13.7 3.8 63 61 A R H <5S+ 0 0 148 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.855 124.4 33.2 -57.6 -37.7 -46.4 10.5 4.6 64 62 A E H <5S+ 0 0 99 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.800 135.8 16.2 -93.1 -32.7 -47.2 10.7 8.4 65 63 A L H <5S- 0 0 92 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.572 92.4-119.9-120.6 -16.1 -50.7 12.2 8.6 66 64 A G S < - 0 0 56 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.423 23.4-107.8 -81.4 164.5 -50.7 24.6 6.3 71 69 A Q H > S+ 0 0 113 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.875 122.3 51.1 -60.3 -36.1 -48.6 27.7 5.6 72 70 A E H > S+ 0 0 131 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.925 109.2 49.2 -69.2 -42.1 -48.7 28.5 9.3 73 71 A E H > S+ 0 0 43 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.920 113.2 49.6 -58.7 -42.6 -47.5 25.0 10.3 74 72 A I H X S+ 0 0 14 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.955 112.5 44.2 -62.1 -52.2 -44.8 25.4 7.7 75 73 A E H X S+ 0 0 117 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.875 116.7 47.6 -63.3 -35.9 -43.5 28.8 8.9 76 74 A S H X S+ 0 0 72 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.946 114.0 44.4 -72.8 -48.4 -43.7 27.7 12.5 77 75 A I H X S+ 0 0 2 -4,-2.8 4,-2.5 -5,-0.2 -2,-0.2 0.927 115.7 48.6 -59.3 -44.6 -41.9 24.4 12.1 78 76 A Y H X S+ 0 0 67 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.899 110.9 49.4 -66.3 -43.1 -39.2 26.0 9.9 79 77 A H H X S+ 0 0 118 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.942 113.2 47.7 -61.4 -43.6 -38.6 28.9 12.3 80 78 A E H X S+ 0 0 93 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.875 108.0 54.4 -63.7 -37.9 -38.3 26.5 15.2 81 79 A K H X S+ 0 0 6 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.896 109.8 48.7 -64.4 -36.3 -35.9 24.2 13.2 82 80 A S H X S+ 0 0 26 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.908 110.3 49.5 -68.5 -43.5 -33.7 27.3 12.6 83 81 A I H X S+ 0 0 80 -4,-2.2 4,-0.7 2,-0.2 -2,-0.2 0.946 113.7 47.8 -57.1 -51.0 -33.8 28.3 16.3 84 82 A L H >< S+ 0 0 41 -4,-2.8 3,-0.7 1,-0.2 4,-0.5 0.877 110.4 50.2 -60.9 -41.3 -32.8 24.8 17.2 85 83 A F H >< S+ 0 0 7 -4,-2.4 3,-1.1 1,-0.2 -1,-0.2 0.888 109.5 52.3 -62.5 -39.3 -30.0 24.6 14.7 86 84 A N H 3< S+ 0 0 78 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.639 96.0 70.4 -76.5 -8.1 -28.7 27.9 15.9 87 85 A S T << S+ 0 0 77 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.2 0.682 84.6 83.6 -78.9 -17.7 -28.6 26.5 19.5 88 86 A Y S < S- 0 0 49 -3,-1.1 3,-0.1 -4,-0.5 2,-0.1 -0.463 103.3 -80.5 -85.1 154.0 -25.7 24.1 18.8 89 87 A P S S- 0 0 103 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.395 73.7 -84.3 -51.9 128.3 -22.0 25.2 18.9 90 88 A E - 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