==== 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 15-MAY-08 3D53 . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RICKETTSIA PROWAZEKII; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 1016 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42793.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 661 65.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 253 24.9 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 . 6 0.6 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-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 . 79 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 5 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 PARALLEL BRIDGES PER LADDER . 0 0 6 10 8 6 0 0 1 5 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 6 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 2 A F >> 0 0 81 0, 0.0 3,-1.8 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 -31.6 15.4 -10.4 -47.8 2 3 A I G >4 + 0 0 10 1,-0.3 3,-0.7 2,-0.2 57,-0.1 0.849 360.0 50.8 -58.6 -39.7 19.2 -9.8 -47.6 3 4 A K G 34 S+ 0 0 162 1,-0.2 -1,-0.3 55,-0.1 30,-0.0 0.260 109.3 54.6 -86.2 13.1 19.9 -11.0 -51.1 4 5 A K G <4 S+ 0 0 126 -3,-1.8 2,-0.4 373,-0.1 -1,-0.2 0.439 86.2 90.8-121.7 -8.9 17.2 -8.7 -52.5 5 6 A I S << S- 0 0 7 -3,-0.7 2,-0.2 -4,-0.6 12,-0.0 -0.767 73.6-127.5 -92.6 134.6 18.3 -5.4 -51.1 6 7 A K - 0 0 130 -2,-0.4 9,-0.2 1,-0.1 3,-0.1 -0.519 8.9-132.4 -75.9 146.5 20.6 -3.2 -53.2 7 8 A A S S+ 0 0 3 1,-0.2 8,-2.7 -2,-0.2 2,-0.4 0.872 94.3 24.4 -60.6 -40.5 23.9 -1.9 -51.8 8 9 A K - 0 0 56 6,-0.3 -1,-0.2 1,-0.1 6,-0.2 -0.996 52.4-169.4-136.8 132.8 23.0 1.6 -53.2 9 10 A A S S- 0 0 38 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.844 81.7 -10.6 -83.2 -41.8 19.7 3.3 -54.0 10 11 A N S > S- 0 0 94 3,-0.4 3,-1.4 1,-0.0 -1,-0.2 -0.861 85.1 -80.7-142.9-177.0 21.4 6.2 -55.8 11 12 A N T 3 S+ 0 0 158 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.823 128.1 41.4 -52.3 -36.2 24.8 7.8 -56.3 12 13 A N T 3 S+ 0 0 106 75,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.347 107.7 72.9 -99.2 5.3 24.6 9.5 -52.9 13 14 A E < - 0 0 3 -3,-1.4 -3,-0.4 74,-0.1 2,-0.3 -0.935 49.4-166.6-135.4 141.7 23.1 6.7 -50.8 14 15 A I E -A 86 0A 3 72,-3.1 72,-3.2 -2,-0.3 2,-0.5 -0.964 21.5-133.5-121.4 143.7 24.0 3.3 -49.2 15 16 A N E -A 85 0A 6 -8,-2.7 2,-0.5 -2,-0.3 70,-0.2 -0.865 23.4-168.5 -93.2 125.5 21.5 0.8 -47.8 16 17 A V E -A 84 0A 0 68,-2.2 68,-2.7 -2,-0.5 2,-0.6 -0.964 12.4-151.2-121.8 115.1 22.6 -0.6 -44.4 17 18 A I E -AB 83 56A 0 39,-2.6 39,-2.0 -2,-0.5 2,-0.3 -0.757 25.6-130.2 -83.2 120.2 21.0 -3.6 -42.7 18 19 A I E + B 0 55A 0 64,-2.8 63,-3.6 -2,-0.6 37,-0.3 -0.550 35.2 166.9 -81.0 127.2 21.2 -3.2 -39.0 19 20 A E E S+ 0 0 5 35,-2.9 36,-0.2 -2,-0.3 -1,-0.2 0.772 74.7 28.2 -99.0 -43.6 22.5 -6.1 -36.9 20 21 A I E S- B 0 54A 6 34,-2.6 34,-3.4 8,-0.1 -1,-0.3 -0.965 76.0-142.1-128.2 116.6 23.2 -4.3 -33.5 21 22 A P > - 0 0 9 0, 0.0 3,-0.9 0, 0.0 29,-0.3 -0.396 36.8 -91.5 -72.4 149.9 21.2 -1.2 -32.4 22 23 A M T 3 S- 0 0 25 1,-0.2 31,-0.1 54,-0.2 28,-0.1 -0.317 104.0 -0.2 -61.4 144.7 23.0 1.5 -30.5 23 24 A N T 3 S+ 0 0 78 27,-3.7 -1,-0.2 1,-0.1 30,-0.1 0.808 88.2 138.2 47.3 46.1 23.0 1.2 -26.8 24 25 A S < - 0 0 59 -3,-0.9 3,-0.4 1,-0.3 -1,-0.1 -0.053 60.1-104.8-117.3 36.1 21.0 -2.0 -26.7 25 26 A G - 0 0 30 1,-0.2 25,-0.4 22,-0.1 -1,-0.3 -0.385 61.3 -35.0 84.5-160.3 22.7 -4.1 -24.1 26 27 A P S S+ 0 0 26 0, 0.0 18,-2.4 0, 0.0 2,-0.4 0.627 92.4 112.0 -78.9 -16.0 25.1 -7.1 -24.2 27 28 A I E -I 43 0B 11 -3,-0.4 2,-0.6 16,-0.2 16,-0.2 -0.465 45.0-167.7 -76.4 120.8 23.7 -8.9 -27.3 28 29 A K E -I 42 0B 26 14,-2.6 13,-2.9 -2,-0.4 14,-1.4 -0.931 13.7-166.8-103.7 112.4 26.0 -9.0 -30.3 29 30 A Y E -I 40 0B 18 -2,-0.6 2,-0.3 11,-0.2 11,-0.2 -0.721 10.0-175.1-100.1 153.1 24.0 -10.2 -33.4 30 31 A E E -I 39 0B 76 9,-2.9 9,-3.1 -2,-0.3 2,-0.3 -0.980 24.0-125.5-145.2 135.7 25.3 -11.3 -36.8 31 32 A F E -I 38 0B 11 -2,-0.3 2,-0.7 7,-0.2 7,-0.2 -0.610 19.0-137.9 -72.2 133.3 23.5 -12.2 -40.0 32 33 A D > - 0 0 54 5,-3.0 4,-3.1 -2,-0.3 5,-0.4 -0.874 12.0-161.0 -89.1 115.6 24.4 -15.6 -41.4 33 34 A K T 4 S+ 0 0 44 -2,-0.7 -1,-0.2 1,-0.2 -30,-0.1 0.806 86.0 61.8 -75.0 -23.9 24.7 -14.9 -45.1 34 35 A E T 4 S+ 0 0 145 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.0 0.865 124.4 15.6 -61.9 -40.2 24.3 -18.6 -46.0 35 36 A S T 4 S- 0 0 25 -3,-0.3 -2,-0.2 2,-0.2 -1,-0.1 0.670 94.5-125.8-109.1 -24.4 20.8 -18.8 -44.4 36 37 A G < + 0 0 29 -4,-3.1 2,-0.2 1,-0.3 -3,-0.1 0.463 65.4 134.6 86.7 3.3 19.7 -15.2 -44.0 37 38 A A - 0 0 14 -5,-0.4 -5,-3.0 -6,-0.0 2,-0.7 -0.505 60.7-119.4 -85.5 152.5 19.0 -15.7 -40.3 38 39 A L E -Ij 31 765B 16 726,-0.5 728,-2.3 -7,-0.2 2,-0.3 -0.842 35.5-166.0 -91.7 112.3 20.1 -13.4 -37.5 39 40 A F E -Ij 30 766B 22 -9,-3.1 -9,-2.9 -2,-0.7 2,-0.6 -0.770 24.8-119.7 -99.4 145.2 22.4 -15.3 -35.1 40 41 A V E -I 29 0B 0 726,-2.7 728,-0.4 -2,-0.3 -11,-0.2 -0.754 30.0-178.8 -73.5 121.2 23.5 -14.4 -31.6 41 42 A D E - 0 0 45 -13,-2.9 2,-0.3 -2,-0.6 -12,-0.2 0.777 61.2 -10.6 -89.7 -33.1 27.3 -14.2 -31.9 42 43 A R E -I 28 0B 27 -14,-1.4 -14,-2.6 -16,-0.0 2,-0.8 -0.964 45.8-134.2-169.7 139.3 28.0 -13.3 -28.3 43 44 A F E -I 27 0B 2 752,-3.3 -16,-0.2 -2,-0.3 754,-0.2 -0.940 47.9-130.2 -95.0 103.5 26.5 -12.3 -25.0 44 45 A M - 0 0 11 -18,-2.4 97,-0.1 -2,-0.8 -17,-0.0 -0.206 14.2-154.4 -61.5 145.9 29.1 -9.5 -24.2 45 46 A Q + 0 0 13 95,-0.2 -1,-0.1 257,-0.0 2,-0.1 0.481 68.9 77.2-104.8 -5.6 30.7 -9.7 -20.7 46 47 A T S S- 0 0 10 94,-0.2 257,-0.1 2,-0.1 258,-0.1 -0.294 90.4-111.8 -87.6-178.8 31.5 -6.0 -20.3 47 48 A T S S+ 0 0 12 256,-0.2 173,-0.1 -2,-0.1 -22,-0.1 0.344 82.8 114.8 -91.7 5.2 29.0 -3.2 -19.3 48 49 A M - 0 0 2 171,-0.2 2,-0.3 91,-0.1 171,-0.2 -0.342 42.7-175.2 -80.8 151.3 29.5 -1.8 -22.8 49 50 A S - 0 0 15 169,-0.2 -27,-0.1 -2,-0.1 -21,-0.0 -0.955 42.8 -74.0-139.2 162.8 27.0 -1.5 -25.7 50 51 A Y - 0 0 5 -25,-0.4 -27,-3.7 -29,-0.3 -26,-0.1 -0.252 31.1-151.6 -60.3 136.6 27.3 -0.3 -29.3 51 52 A P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.565 79.6 28.2 -85.1 -9.3 27.7 3.5 -29.6 52 53 A C S S- 0 0 1 21,-0.1 2,-0.4 -31,-0.1 21,-0.2 -0.918 98.9 -85.6-136.8 163.8 26.1 3.5 -33.1 53 54 A N E - C 0 72A 0 19,-1.9 19,-3.5 -2,-0.3 2,-0.4 -0.648 55.7-154.3 -67.2 125.0 23.6 1.4 -35.1 54 55 A Y E +BC 20 71A 16 -34,-3.4 -35,-2.9 -2,-0.4 -34,-2.6 -0.905 33.9 101.9-117.9 134.1 25.8 -1.3 -36.5 55 56 A G E -BC 18 70A 0 15,-2.4 15,-2.8 -2,-0.4 2,-0.3 -0.836 50.9 -83.1-171.8-149.5 25.4 -3.4 -39.6 56 57 A F E -BC 17 69A 2 -39,-2.0 -39,-2.6 13,-0.3 13,-0.2 -0.934 27.1-108.3-142.7 161.6 26.4 -4.0 -43.2 57 58 A I > - 0 0 0 11,-2.3 3,-0.5 -2,-0.3 11,-0.5 -0.848 43.3-130.3 -88.3 116.8 25.8 -3.0 -46.8 58 59 A P T 3 S+ 0 0 1 0, 0.0 -43,-0.2 0, 0.0 3,-0.1 -0.232 87.0 30.3 -65.1 155.9 24.0 -5.9 -48.6 59 60 A D T 3 S+ 0 0 122 1,-0.2 2,-0.3 -57,-0.1 -52,-0.2 0.832 96.2 120.9 64.1 33.2 25.4 -7.2 -52.0 60 61 A T < - 0 0 14 -3,-0.5 2,-0.4 110,-0.1 -1,-0.2 -0.927 46.4-160.1-127.2 153.9 29.0 -6.2 -51.0 61 62 A L - 0 0 74 106,-1.9 109,-0.2 -2,-0.3 2,-0.1 -0.963 9.1-161.0-138.2 114.7 32.2 -8.2 -50.7 62 63 A S > - 0 0 29 4,-3.3 3,-1.3 -2,-0.4 6,-0.1 -0.247 41.2 -94.7 -78.1 175.7 35.2 -7.0 -48.7 63 64 A N T 3 S+ 0 0 132 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.809 125.4 54.2 -58.5 -32.9 38.7 -8.2 -49.0 64 65 A D T 3 S- 0 0 110 2,-0.2 -1,-0.2 3,-0.1 -3,-0.0 0.324 121.0-102.6 -91.0 7.5 38.1 -10.6 -46.1 65 66 A G S < S+ 0 0 47 -3,-1.3 -2,-0.1 1,-0.3 -1,-0.0 0.316 89.1 104.8 92.1 -9.7 35.0 -12.3 -47.6 66 67 A D S S- 0 0 64 1,-0.1 -4,-3.3 -5,-0.1 -1,-0.3 -0.626 78.5 -93.7 -95.9 158.8 32.4 -10.4 -45.5 67 68 A P - 0 0 11 0, 0.0 2,-0.3 0, 0.0 -6,-0.1 -0.267 56.5 -82.0 -60.7 158.0 30.1 -7.5 -46.5 68 69 A V - 0 0 11 -11,-0.5 -11,-2.3 96,-0.1 2,-0.3 -0.533 50.8-136.1 -65.6 124.4 31.3 -4.0 -45.9 69 70 A D E -C 56 0A 29 33,-0.5 35,-2.9 -2,-0.3 2,-0.4 -0.661 21.5-164.9 -88.7 143.5 30.5 -3.1 -42.2 70 71 A V E -Cd 55 104A 0 -15,-2.8 -15,-2.4 -2,-0.3 2,-0.6 -0.985 20.9-153.2-135.1 136.8 29.0 0.2 -41.2 71 72 A L E -Cd 54 105A 0 33,-3.3 35,-2.4 -2,-0.4 2,-0.8 -0.963 21.9-154.9-102.8 111.8 28.5 2.2 -38.1 72 73 A V E -Cd 53 106A 0 -19,-3.5 -19,-1.9 -2,-0.6 2,-0.3 -0.824 6.8-144.5 -90.5 109.8 25.5 4.5 -38.6 73 74 A V + 0 0 9 33,-2.8 2,-0.3 -2,-0.8 -21,-0.1 -0.568 39.9 153.4 -65.8 127.9 25.6 7.5 -36.4 74 75 A A - 0 0 9 -2,-0.3 39,-0.0 33,-0.1 33,-0.0 -0.954 54.5-122.5-151.8 169.1 22.0 8.1 -35.4 75 76 A H S S+ 0 0 102 -2,-0.3 -2,-0.0 1,-0.1 -1,-0.0 0.594 93.6 25.3 -92.1 -12.7 19.9 9.7 -32.7 76 77 A H S S- 0 0 64 292,-0.0 -54,-0.2 291,-0.0 -23,-0.1 -0.976 83.2-101.2-146.7 153.6 18.0 6.6 -31.8 77 78 A P - 0 0 61 0, 0.0 2,-0.3 0, 0.0 292,-0.1 -0.347 31.5-152.9 -71.1 166.5 18.3 2.8 -32.0 78 79 A V - 0 0 5 -2,-0.1 3,-0.1 4,-0.1 6,-0.0 -0.909 29.3 -89.2-140.0 148.3 16.5 0.8 -34.7 79 80 A V > - 0 0 43 -2,-0.3 3,-1.7 1,-0.1 -61,-0.2 -0.400 50.1 -99.7 -63.3 142.2 15.2 -2.9 -34.7 80 81 A P T 3 S+ 0 0 29 0, 0.0 -61,-0.2 0, 0.0 3,-0.1 -0.389 110.4 30.7 -56.0 139.6 17.7 -5.5 -35.8 81 82 A G T 3 S+ 0 0 17 -63,-3.6 299,-0.5 1,-0.4 2,-0.2 0.324 92.4 120.6 90.3 -8.0 17.1 -6.6 -39.4 82 83 A S < - 0 0 0 -3,-1.7 -64,-2.8 -64,-0.2 2,-0.5 -0.573 60.2-127.0 -86.8 154.1 15.7 -3.1 -40.4 83 84 A V E -Ae 17 381A 0 297,-2.6 299,-3.0 -66,-0.2 2,-0.5 -0.898 15.9-161.4-108.6 127.2 17.4 -1.1 -43.1 84 85 A I E -A 16 0A 0 -68,-2.7 -68,-2.2 -2,-0.5 2,-0.6 -0.906 16.4-137.0-103.9 130.4 18.6 2.5 -42.8 85 86 A K E +A 15 0A 77 -2,-0.5 24,-2.5 297,-0.3 2,-0.2 -0.781 42.2 162.6 -87.7 120.4 19.3 4.6 -45.9 86 87 A C E -AF 14 108A 0 -72,-3.2 -72,-3.1 -2,-0.6 2,-0.4 -0.714 39.4-130.3-131.3 170.7 22.5 6.4 -45.3 87 88 A R E - F 0 107A 14 20,-2.2 20,-2.0 -74,-0.2 2,-0.2 -0.995 31.1-122.2-125.0 138.3 25.4 8.3 -46.8 88 89 A A E + F 0 106A 11 -2,-0.4 18,-0.3 18,-0.2 3,-0.1 -0.542 30.8 171.5 -75.0 139.6 29.0 7.5 -46.0 89 90 A I E - 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