==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-SEP-11 3TR4 . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COXIELLA BURNETII; . AUTHOR J.CHEUNG,M.FRANKLIN,M.RUDOLPH,M.CASSIDY,E.GARY,F.BURSHTEYN,J . 1017 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41126.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 709 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 282 27.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 73 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 0 0 0 0 0 0 0 0 0 6 2 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 6 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 . 5 9 6 12 0 16 1 0 0 1 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 0 0 0 0 0 0 0 1 5 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 5 A V 0 0 70 0, 0.0 373,-0.0 0, 0.0 10,-0.0 0.000 360.0 360.0 360.0 121.1 18.5 -8.9 -7.4 2 6 A S - 0 0 75 1,-0.1 53,-0.1 53,-0.0 3,-0.1 -0.214 360.0-117.7 -71.1 161.2 18.1 -12.6 -6.6 3 7 A A - 0 0 7 1,-0.3 8,-2.6 52,-0.3 2,-0.3 0.637 59.9-120.9 -71.7 -13.8 17.0 -14.0 -3.3 4 8 A G E -A 10 0A 30 6,-0.3 -1,-0.3 1,-0.2 6,-0.2 -0.725 42.1 -46.1 106.4-158.0 20.4 -15.7 -3.1 5 9 A K E S- 0 0 160 4,-2.0 2,-0.3 1,-0.3 5,-0.2 0.950 94.9 -64.8 -84.5 -53.2 21.3 -19.4 -2.8 6 10 A G E > -A 9 0A 14 3,-1.5 3,-1.8 -3,-0.2 -1,-0.3 -0.948 68.4 -49.3-174.7-166.0 19.0 -20.7 -0.0 7 11 A I T 3 S+ 0 0 9 1,-0.3 77,-2.6 -2,-0.3 3,-0.2 0.679 131.6 51.2 -60.4 -18.0 18.0 -20.6 3.6 8 12 A D T 3 S+ 0 0 95 1,-0.3 -1,-0.3 75,-0.2 2,-0.1 0.485 126.2 18.3 -99.2 -5.6 21.7 -21.0 4.5 9 13 A D E < S+A 6 0A 30 -3,-1.8 -4,-2.0 96,-0.1 -3,-1.5 -0.538 82.8 148.2-165.8 87.6 23.0 -18.2 2.3 10 14 A F E -AB 4 82A 0 72,-2.7 72,-2.8 -3,-0.2 2,-0.3 -0.870 43.3-102.8-129.6 164.1 20.5 -15.6 1.1 11 15 A N E - B 0 81A 18 -8,-2.6 2,-0.4 -2,-0.3 70,-0.2 -0.663 31.0-178.3 -91.3 134.7 20.3 -11.9 0.3 12 16 A V E - B 0 80A 0 68,-2.4 68,-2.6 -2,-0.3 2,-0.6 -0.998 17.4-151.8-130.1 133.5 18.9 -9.2 2.5 13 17 A I E -CB 52 79A 3 39,-2.5 39,-1.7 -2,-0.4 2,-0.3 -0.933 26.6-132.9-100.5 119.6 18.6 -5.5 1.8 14 18 A I E +C 51 0A 0 64,-2.5 63,-3.1 -2,-0.6 37,-0.3 -0.553 32.6 168.3 -77.4 133.5 18.7 -3.6 5.1 15 19 A E E + 0 0 16 35,-3.2 10,-0.3 1,-0.3 36,-0.2 0.717 69.0 30.2-110.2 -37.9 16.0 -1.0 5.7 16 20 A I E S-C 50 0A 0 34,-2.4 34,-3.0 8,-0.1 -1,-0.3 -0.991 77.5-133.9-130.6 128.4 16.3 -0.2 9.4 17 21 A P > - 0 0 27 0, 0.0 3,-2.4 0, 0.0 29,-0.3 -0.446 36.4 -90.1 -79.7 150.6 19.5 -0.4 11.4 18 22 A A T 3 S+ 0 0 13 1,-0.3 31,-0.1 29,-0.1 3,-0.1 -0.357 119.2 21.5 -52.9 136.6 19.7 -2.1 14.8 19 23 A N T 3 S+ 0 0 77 27,-3.4 -1,-0.3 1,-0.2 2,-0.1 0.475 110.4 97.2 77.0 2.9 18.9 0.7 17.4 20 24 A G < + 0 0 15 -3,-2.4 26,-2.5 28,-0.2 -1,-0.2 -0.083 22.9 115.3 -97.0-156.5 17.2 2.8 14.8 21 25 A G + 0 0 3 2,-0.6 19,-0.4 24,-0.2 -1,-0.1 0.122 44.5 105.0 118.5 -22.1 13.5 3.0 14.1 22 26 A E S S+ 0 0 64 1,-0.2 18,-2.2 17,-0.1 2,-0.5 0.887 96.2 36.3 -58.0 -38.3 12.6 6.6 14.9 23 27 A V E S-K 39 0B 11 16,-0.2 2,-0.8 221,-0.1 -2,-0.6 -0.984 89.5-147.9-109.6 122.8 12.5 7.0 11.2 24 28 A K E -K 38 0B 27 14,-3.1 13,-3.2 -2,-0.5 14,-1.0 -0.824 16.3-162.1 -93.6 109.5 11.1 3.9 9.5 25 29 A Y E -K 36 0B 19 -2,-0.8 2,-0.3 -10,-0.3 11,-0.2 -0.561 8.0-170.9 -86.9 156.4 12.7 3.5 6.1 26 30 A E E -K 35 0B 76 9,-2.8 9,-2.5 -2,-0.2 2,-0.5 -0.977 24.0-122.6-146.6 131.8 11.3 1.3 3.3 27 31 A Y E -K 34 0B 47 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.651 18.7-149.8 -81.8 124.2 13.0 0.4 0.1 28 32 A D E >> -K 33 0B 50 5,-2.9 4,-2.0 -2,-0.5 5,-1.2 -0.812 9.6-170.8 -96.6 103.7 11.1 1.3 -3.1 29 33 A K T 45S+ 0 0 99 -2,-0.9 -1,-0.2 1,-0.2 5,-0.0 0.836 83.9 57.5 -61.9 -36.2 11.9 -1.1 -5.9 30 34 A E T 45S+ 0 0 165 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.949 118.2 29.1 -58.1 -51.9 10.1 1.0 -8.5 31 35 A L T 45S- 0 0 42 2,-0.2 -2,-0.2 -3,-0.1 -1,-0.2 0.644 100.5-127.8 -88.5 -17.0 12.2 4.1 -7.9 32 36 A G T <5 + 0 0 40 -4,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.813 69.8 116.7 71.5 31.1 15.4 2.4 -6.8 33 37 A F E - 0 0 0 11,-1.9 3,-0.6 -2,-0.3 11,-0.5 -0.854 37.0-131.1 -94.0 117.6 14.7 -10.7 0.8 54 58 A P T 3 S+ 0 0 2 0, 0.0 -43,-0.2 0, 0.0 3,-0.1 -0.276 87.9 28.8 -63.3 153.4 14.6 -9.4 -2.8 55 59 A S T 3 S+ 0 0 28 1,-0.3 2,-0.3 -53,-0.1 -52,-0.3 0.836 99.8 108.0 61.3 34.6 12.8 -11.5 -5.4 56 60 A T < - 0 0 3 -3,-0.6 2,-0.3 111,-0.1 -1,-0.3 -0.912 51.9-157.0-130.5 165.2 10.4 -13.0 -2.8 57 61 A L - 0 0 58 106,-1.4 109,-0.2 -2,-0.3 110,-0.2 -0.867 7.3-166.8-147.5 108.0 6.7 -12.4 -2.0 58 62 A A > - 0 0 10 4,-3.0 3,-1.3 -2,-0.3 39,-0.1 -0.255 42.3 -94.4 -83.0 179.0 5.1 -13.1 1.3 59 63 A Q T 3 S+ 0 0 111 1,-0.3 38,-0.1 37,-0.2 -1,-0.1 0.837 119.2 66.0 -67.0 -34.0 1.4 -13.2 1.9 60 64 A D T 3 S- 0 0 46 36,-0.3 -1,-0.3 2,-0.1 37,-0.1 0.588 119.3-106.1 -66.6 -8.8 1.0 -9.6 2.9 61 65 A G S < S+ 0 0 45 -3,-1.3 -2,-0.1 1,-0.4 -1,-0.1 0.365 90.2 96.7 100.6 -3.2 2.0 -8.7 -0.7 62 66 A D S S- 0 0 69 1,-0.2 -4,-3.0 -5,-0.0 -1,-0.4 -0.700 85.2 -80.0-111.6 165.8 5.6 -7.5 0.2 63 67 A P - 0 0 30 0, 0.0 -6,-0.2 0, 0.0 -1,-0.2 -0.198 67.3 -74.7 -59.9 158.9 8.9 -9.3 0.1 64 68 A L - 0 0 1 -11,-0.5 -11,-1.9 1,-0.1 2,-0.2 -0.320 51.6-123.6 -59.4 131.5 9.8 -11.6 3.0 65 69 A D E -De 52 99A 11 33,-0.6 35,-2.1 -13,-0.2 2,-0.4 -0.552 28.4-166.5 -79.8 141.6 10.7 -9.8 6.2 66 70 A V E -De 51 100A 0 -15,-3.2 -15,-2.4 -2,-0.2 2,-0.5 -0.989 16.8-157.5-133.2 137.5 14.1 -10.5 7.8 67 71 A L E -De 50 101A 0 33,-3.5 35,-3.1 -2,-0.4 2,-0.5 -0.956 18.4-164.2-106.7 125.4 15.6 -9.7 11.2 68 72 A V E -De 49 102A 0 -19,-2.3 -19,-1.8 -2,-0.5 2,-0.5 -0.941 8.6-152.1-119.1 119.1 19.4 -9.8 11.1 69 73 A L + 0 0 13 33,-2.6 -21,-0.1 -2,-0.5 3,-0.0 -0.754 26.4 167.6 -85.9 128.3 21.5 -9.9 14.3 70 74 A T - 0 0 19 -2,-0.5 4,-0.0 33,-0.1 39,-0.0 -0.943 48.3-115.7-138.5 156.8 24.9 -8.3 13.8 71 75 A P S S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 295,-0.1 0.848 104.9 12.3 -60.7 -35.1 27.8 -7.2 16.1 72 76 A V S S- 0 0 26 293,-0.1 -54,-0.1 -3,-0.0 0, 0.0 -0.968 99.5 -82.3-140.0 157.3 27.2 -3.6 15.1 73 77 A P - 0 0 62 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 -0.185 41.5-131.8 -60.4 149.2 24.4 -1.9 13.2 74 78 A V - 0 0 1 -58,-0.1 -56,-0.1 4,-0.0 3,-0.1 -0.847 25.0-104.6-105.8 138.1 24.4 -2.0 9.4 75 79 A Q > - 0 0 36 -2,-0.4 3,-1.4 1,-0.1 -61,-0.2 -0.374 43.0-105.8 -60.5 132.6 23.9 1.1 7.3 76 80 A P T 3 S+ 0 0 10 0, 0.0 -61,-0.2 0, 0.0 -1,-0.1 -0.332 103.2 33.4 -60.2 137.5 20.4 1.2 5.7 77 81 A G T 3 S+ 0 0 20 -63,-3.1 2,-0.3 1,-0.3 300,-0.3 0.326 88.5 122.7 100.0 -7.3 20.3 0.4 2.0 78 82 A V < - 0 0 2 -3,-1.4 -64,-2.5 -64,-0.1 -1,-0.3 -0.695 55.3-133.6 -96.2 146.4 23.1 -2.1 2.1 79 83 A L E +Bf 13 378A 6 298,-2.3 300,-1.7 -2,-0.3 2,-0.3 -0.718 27.6 177.5 -94.5 139.6 22.8 -5.7 0.9 80 84 A X E -B 12 0A 3 -68,-2.6 -68,-2.4 -2,-0.3 2,-0.5 -0.980 29.5-120.6-143.3 157.2 24.2 -8.5 2.9 81 85 A R E +B 11 0A 107 -2,-0.3 24,-2.0 298,-0.3 2,-0.3 -0.864 41.2 170.8-100.4 126.2 24.4 -12.3 2.8 82 86 A V E -BG 10 104A 0 -72,-2.8 -72,-2.7 -2,-0.5 2,-0.4 -0.800 28.0-137.9-132.7 169.9 22.8 -14.1 5.8 83 87 A R E - G 0 103A 17 20,-3.0 20,-2.1 -2,-0.3 -75,-0.2 -0.998 29.2-115.1-134.1 135.8 21.8 -17.5 7.1 84 88 A A E + G 0 102A 2 -77,-2.6 18,-0.3 -2,-0.4 3,-0.1 -0.402 26.8 176.1 -77.6 142.3 18.5 -18.3 8.9 85 89 A L E - 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