==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-JUL-11 3SW5 . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BARTONELLA HENSELAE; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE . 1033 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39129.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 684 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 261 25.3 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 . 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 . 83 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 101 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 15.7 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 6 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 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 . 3 0 6 12 6 3 3 0 0 6 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 N > 0 0 97 0, 0.0 3,-1.8 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 86.3 -1.8 32.6 -6.2 2 3 A I G > + 0 0 45 1,-0.3 3,-2.8 2,-0.2 380,-0.0 0.804 360.0 75.3 -53.6 -33.1 -4.4 35.2 -7.3 3 4 A K G 3 S+ 0 0 87 1,-0.3 -1,-0.3 379,-0.1 379,-0.1 0.761 97.7 47.3 -54.8 -28.2 -4.0 37.1 -4.0 4 5 A E G < S+ 0 0 122 -3,-1.8 2,-0.5 378,-0.1 -1,-0.3 0.343 91.3 97.2 -97.0 5.0 -0.7 38.4 -5.2 5 6 A I S < S- 0 0 10 -3,-2.8 2,-0.1 -4,-0.2 11,-0.0 -0.840 72.8-131.9 -93.7 131.4 -2.0 39.5 -8.7 6 7 A A - 0 0 55 -2,-0.5 10,-0.2 1,-0.1 3,-0.1 -0.467 13.2-124.5 -83.5 150.2 -2.9 43.2 -8.9 7 8 A V S S- 0 0 22 1,-0.3 9,-3.0 -2,-0.1 2,-0.3 0.884 81.2 -64.9 -56.9 -40.3 -6.3 44.5 -10.3 8 9 A G - 0 0 13 7,-0.3 -1,-0.3 1,-0.1 7,-0.1 -0.954 46.9 -89.6 176.2-168.6 -4.0 46.5 -12.6 9 10 A K S S+ 0 0 188 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 0.928 118.3 6.1 -85.7 -53.7 -1.5 49.3 -12.5 10 11 A N S >> S- 0 0 100 -3,-0.1 3,-1.4 4,-0.1 4,-0.7 -0.568 102.7-135.3-125.8 59.9 -3.8 52.3 -12.9 11 12 A P T 34 S+ 0 0 52 0, 0.0 4,-0.1 0, 0.0 -3,-0.1 -0.380 77.4 20.7 -72.3 150.0 -7.3 50.8 -12.7 12 13 A P T 34 S+ 0 0 32 0, 0.0 3,-0.1 0, 0.0 153,-0.1 -0.975 121.1 60.3 -88.8 8.6 -9.8 51.1 -14.2 13 14 A E T <4 S+ 0 0 103 -3,-1.4 2,-0.4 1,-0.2 149,-0.0 0.901 124.6 13.5 -61.1 -43.8 -7.8 52.6 -17.2 14 15 A D S < S- 0 0 8 -4,-0.7 2,-0.3 74,-0.2 74,-0.2 -0.970 76.0-176.9-125.1 149.6 -5.9 49.3 -17.3 15 16 A V E -A 87 0A 0 72,-2.5 72,-3.0 -2,-0.4 2,-0.4 -0.984 26.6-118.8-140.1 156.6 -6.8 46.1 -15.7 16 17 A N E -A 86 0A 13 -9,-3.0 2,-0.5 -2,-0.3 70,-0.2 -0.762 27.3-159.8 -91.3 133.3 -5.2 42.6 -15.5 17 18 A V E -A 85 0A 0 68,-2.3 68,-2.5 -2,-0.4 2,-0.7 -0.978 12.0-145.5-119.6 124.8 -7.3 39.8 -17.0 18 19 A I E -AB 84 57A 4 39,-3.0 39,-2.1 -2,-0.5 2,-0.2 -0.836 31.0-129.9 -86.2 117.0 -6.7 36.2 -16.0 19 20 A V E + B 0 56A 0 64,-2.5 63,-3.7 -2,-0.7 37,-0.3 -0.513 37.0 166.4 -76.7 133.1 -7.5 34.4 -19.2 20 21 A E E + 0 0 12 35,-3.0 10,-0.4 1,-0.3 2,-0.4 0.711 66.7 30.2-113.1 -37.6 -9.9 31.4 -19.1 21 22 A V E S- B 0 55A 3 34,-2.4 34,-2.9 8,-0.1 -1,-0.3 -0.997 73.4-133.3-131.7 134.6 -10.7 30.7 -22.8 22 23 A S - 0 0 30 -2,-0.4 29,-0.3 6,-0.2 6,-0.1 -0.513 33.1-100.3 -81.1 147.0 -8.6 31.3 -25.9 23 24 A L S S- 0 0 23 -2,-0.2 31,-0.1 54,-0.2 -1,-0.1 -0.394 87.0 -20.1 -58.5 138.3 -9.9 33.0 -29.0 24 25 A G S S+ 0 0 13 27,-2.5 27,-0.4 29,-0.2 -2,-0.1 -0.223 100.3 90.7 65.7-143.8 -10.9 30.5 -31.7 25 26 A G S S+ 0 0 65 173,-0.1 173,-0.1 25,-0.1 -1,-0.1 -0.260 89.9 7.1 61.1-135.2 -9.3 27.0 -31.4 26 27 A Q S S- 0 0 78 -3,-0.1 2,-2.7 1,-0.1 -4,-0.1 -0.603 71.3-122.5 -91.9 139.6 -11.2 24.4 -29.4 27 28 A P + 0 0 13 0, 0.0 18,-2.2 0, 0.0 2,-0.6 -0.348 63.6 139.3 -80.6 65.3 -14.7 25.1 -28.2 28 29 A I E -I 44 0B 3 -2,-2.7 2,-1.4 16,-0.2 16,-0.2 -0.929 43.3-153.7-118.9 113.2 -13.7 24.4 -24.6 29 30 A K E -I 43 0B 16 14,-2.6 13,-2.1 -2,-0.6 14,-1.0 -0.659 16.7-175.1 -91.6 87.2 -15.0 26.7 -21.9 30 31 A Y E -I 41 0B 17 -2,-1.4 2,-0.4 -10,-0.4 11,-0.2 -0.494 2.0-169.5 -68.5 149.9 -12.6 26.6 -19.1 31 32 A E E -I 40 0B 83 9,-2.3 9,-2.7 -2,-0.2 2,-0.4 -0.994 23.4-120.0-141.7 135.3 -13.5 28.5 -15.9 32 33 A M E -I 39 0B 42 -2,-0.4 2,-0.5 7,-0.2 7,-0.2 -0.639 26.8-128.2 -79.6 131.7 -11.2 29.2 -13.0 33 34 A D > - 0 0 52 5,-2.8 4,-2.6 -2,-0.4 5,-0.2 -0.691 6.5-147.8 -83.2 119.9 -12.3 27.7 -9.7 34 35 A K T 4 S+ 0 0 106 -2,-0.5 -1,-0.2 1,-0.2 -2,-0.0 0.956 95.6 47.9 -41.7 -58.5 -12.4 30.2 -6.8 35 36 A K T 4 S+ 0 0 67 1,-0.2 -1,-0.2 2,-0.1 835,-0.1 0.864 128.0 17.9 -63.3 -44.0 -11.5 27.6 -4.2 36 37 A S T 4 S- 0 0 36 2,-0.2 -1,-0.2 833,-0.1 -2,-0.2 0.657 86.8-128.7-103.1 -19.9 -8.5 25.8 -5.9 37 38 A G < + 0 0 41 -4,-2.6 2,-0.2 1,-0.3 -3,-0.1 0.436 65.1 136.5 72.5 -0.2 -7.3 28.2 -8.6 38 39 A A - 0 0 18 -5,-0.2 -5,-2.8 -6,-0.1 2,-0.7 -0.534 61.6-117.7 -78.5 148.4 -7.5 25.3 -11.1 39 40 A L E -I 32 0B 19 908,-0.3 910,-2.7 -7,-0.2 2,-0.3 -0.783 35.4-166.7 -82.2 113.1 -9.0 25.6 -14.6 40 41 A F E -Ij 31 949B 43 -9,-2.7 -9,-2.3 -2,-0.7 2,-0.9 -0.755 27.9-115.1 -96.9 146.8 -12.0 23.3 -14.7 41 42 A V E -I 30 0B 9 908,-2.5 910,-0.4 -2,-0.3 -11,-0.2 -0.776 31.5-177.8 -75.3 106.8 -13.8 22.4 -17.9 42 43 A D E - 0 0 59 -13,-2.1 2,-0.3 -2,-0.9 -1,-0.2 0.911 61.6 -50.6 -73.1 -42.1 -17.2 24.0 -17.3 43 44 A R E -I 29 0B 26 -14,-1.0 -14,-2.6 -3,-0.2 2,-0.4 -0.961 46.4 -99.7-175.4 166.3 -18.4 22.6 -20.7 44 45 A F E -I 28 0B 12 934,-2.7 -16,-0.2 -2,-0.3 2,-0.1 -0.779 61.5 -94.6 -85.9 145.9 -17.8 22.1 -24.3 45 46 A L - 0 0 7 -18,-2.2 97,-0.1 -2,-0.4 -1,-0.1 -0.396 25.7-143.2 -63.3 142.3 -19.8 24.6 -26.2 46 47 A Y S S+ 0 0 17 95,-0.4 2,-0.3 933,-0.1 -1,-0.1 0.570 82.0 58.0 -83.4 -11.6 -23.2 23.2 -27.3 47 48 A T S S- 0 0 3 94,-0.5 2,-1.7 2,-0.1 259,-0.1 -0.763 95.9-105.5-113.3 164.3 -23.1 25.1 -30.6 48 49 A S S S+ 0 0 16 258,-0.3 175,-2.1 -2,-0.3 2,-0.3 -0.455 82.9 112.4 -89.4 62.8 -20.6 25.1 -33.5 49 50 A M B -Q 222 0C 1 -2,-1.7 2,-0.3 173,-0.3 173,-0.3 -0.807 52.1-150.0-124.6 166.6 -19.2 28.5 -32.5 50 51 A V - 0 0 14 171,-1.9 -25,-0.1 -2,-0.3 -27,-0.1 -0.977 36.8 -86.7-139.1 152.0 -15.9 29.6 -31.1 51 52 A Y - 0 0 4 -27,-0.4 -27,-2.5 -29,-0.3 83,-0.1 -0.355 29.9-147.3 -58.2 133.3 -15.0 32.6 -28.8 52 53 A P S S+ 0 0 25 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.359 79.6 11.1 -87.6 0.8 -14.4 35.7 -30.9 53 54 A G S S- 0 0 0 -31,-0.1 2,-0.3 21,-0.1 21,-0.2 -0.932 97.9 -75.2-156.3 178.0 -11.8 37.0 -28.5 54 55 A N E - C 0 73A 0 19,-2.2 19,-3.3 -2,-0.3 2,-0.4 -0.701 54.2-154.4 -82.2 141.3 -9.8 35.8 -25.5 55 56 A Y E +BC 21 72A 8 -34,-2.9 -35,-3.0 -2,-0.3 -34,-2.4 -0.948 30.3 111.3-131.0 136.0 -12.0 35.7 -22.5 56 57 A G E -BC 19 71A 0 15,-2.3 15,-2.8 -2,-0.4 2,-0.3 -0.878 46.4 -85.6-169.5-157.0 -11.4 35.9 -18.8 57 58 A F E -BC 18 70A 26 -39,-2.1 -39,-3.0 -2,-0.2 13,-0.2 -0.937 23.6-116.7-137.0 159.2 -11.9 37.9 -15.6 58 59 A V > - 0 0 0 11,-2.5 3,-0.6 -2,-0.3 11,-0.5 -0.822 37.8-128.5 -91.0 120.1 -10.3 40.7 -13.5 59 60 A P T 3 S+ 0 0 5 0, 0.0 -43,-0.1 0, 0.0 3,-0.1 -0.241 85.9 26.8 -68.0 159.7 -9.2 39.4 -10.0 60 61 A H T 3 S+ 0 0 63 1,-0.2 2,-0.3 112,-0.1 112,-0.2 0.837 94.7 115.8 59.9 35.6 -10.3 41.2 -6.8 61 62 A T < - 0 0 5 -3,-0.6 2,-0.3 111,-0.1 -1,-0.2 -0.947 44.2-167.4-126.9 153.9 -13.5 42.5 -8.4 62 63 A L - 0 0 57 106,-1.2 109,-0.2 -2,-0.3 110,-0.1 -0.939 7.2-153.3-147.1 116.3 -17.1 41.7 -7.5 63 64 A S > - 0 0 34 4,-3.3 3,-2.3 -2,-0.3 6,-0.0 -0.359 42.5 -95.1 -74.0 167.3 -20.3 42.5 -9.4 64 65 A E T 3 S+ 0 0 93 1,-0.3 -1,-0.1 2,-0.1 104,-0.0 0.844 127.2 54.9 -53.7 -34.9 -23.7 42.9 -7.6 65 66 A D T 3 S- 0 0 82 2,-0.1 -1,-0.3 36,-0.1 -3,-0.0 0.358 122.9-102.9 -82.4 2.9 -24.4 39.1 -8.4 66 67 A G S < S+ 0 0 45 -3,-2.3 -2,-0.1 1,-0.3 -1,-0.0 0.529 83.4 115.0 90.7 6.0 -21.1 37.9 -6.7 67 68 A D - 0 0 95 1,-0.1 -4,-3.3 3,-0.0 -1,-0.3 -0.786 67.4-106.9-106.7 155.1 -19.0 37.2 -9.8 68 69 A P - 0 0 50 0, 0.0 2,-0.2 0, 0.0 -6,-0.2 -0.262 52.3 -76.6 -71.2 164.9 -15.7 39.0 -10.8 69 70 A I - 0 0 8 -11,-0.5 -11,-2.5 96,-0.1 2,-0.3 -0.485 49.1-140.0 -62.9 129.7 -15.7 41.4 -13.8 70 71 A D E -C 57 0A 28 33,-0.5 35,-2.2 -13,-0.2 2,-0.4 -0.737 19.0-167.1 -90.4 140.1 -15.8 39.5 -17.1 71 72 A V E -Cd 56 105A 0 -15,-2.8 -15,-2.3 -2,-0.3 2,-0.6 -0.995 17.7-159.2-138.3 131.3 -13.6 40.7 -20.1 72 73 A L E -Cd 55 106A 0 33,-3.3 35,-2.5 -2,-0.4 2,-0.6 -0.945 16.9-153.9-104.2 113.0 -13.5 39.9 -23.8 73 74 A I E -Cd 54 107A 0 -19,-3.3 -19,-2.2 -2,-0.6 2,-0.9 -0.825 2.9-154.5 -88.5 118.2 -10.1 40.9 -25.2 74 75 A C + 0 0 11 33,-2.6 2,-0.1 -2,-0.6 -21,-0.1 -0.362 47.7 124.1 -99.9 56.7 -10.6 41.6 -28.9 75 76 A N - 0 0 8 -2,-0.9 -21,-0.1 2,-0.1 32,-0.0 -0.371 64.2-122.8 -93.4-177.6 -7.1 40.9 -30.1 76 77 A T S S+ 0 0 65 -2,-0.1 -1,-0.0 -23,-0.1 -2,-0.0 0.582 81.3 79.0-108.5 -11.3 -6.4 38.3 -32.9 77 78 A R S S- 0 0 65 296,-0.0 -54,-0.2 -53,-0.0 -2,-0.1 -0.831 80.0-114.9-106.7 138.2 -4.0 35.9 -31.3 78 79 A P - 0 0 48 0, 0.0 2,-0.3 0, 0.0 -56,-0.1 -0.429 27.9-150.7 -69.7 138.5 -5.0 33.1 -28.8 79 80 A L - 0 0 2 -2,-0.1 3,-0.0 -58,-0.1 6,-0.0 -0.762 25.7 -98.0-108.8 151.3 -3.6 33.4 -25.3 80 81 A L > - 0 0 30 -2,-0.3 3,-1.9 1,-0.1 -61,-0.2 -0.522 42.1-109.3 -68.3 129.3 -2.9 30.5 -23.0 81 82 A P T 3 S+ 0 0 15 0, 0.0 -61,-0.2 0, 0.0 -1,-0.1 -0.392 106.0 26.6 -57.7 131.9 -5.7 29.7 -20.5 82 83 A G T 3 S+ 0 0 27 -63,-3.7 303,-0.4 1,-0.4 -62,-0.1 0.271 92.6 119.4 95.1 -10.1 -4.4 30.8 -17.0 83 84 A C < - 0 0 0 -3,-1.9 -64,-2.5 301,-0.1 2,-0.4 -0.350 60.2-127.2 -73.5 166.8 -2.0 33.5 -18.2 84 85 A V E -Ae 18 386A 0 301,-2.1 303,-2.6 -66,-0.2 2,-0.4 -0.980 24.5-173.6-120.9 134.7 -2.5 37.1 -17.2 85 86 A I E -A 17 0A 0 -68,-2.5 -68,-2.3 -2,-0.4 2,-0.4 -0.992 21.8-131.8-136.1 133.6 -2.6 40.0 -19.6 86 87 A N E +A 16 0A 34 -2,-0.4 24,-1.5 301,-0.4 2,-0.3 -0.678 38.3 171.2 -83.7 126.4 -2.8 43.8 -19.0 87 88 A V E -AF 15 109A 0 -72,-3.0 -72,-2.5 -2,-0.4 -14,-0.0 -0.919 35.3-122.2-136.8 156.5 -5.5 45.4 -21.1 88 89 A Y E - F 0 108A 77 20,-3.0 20,-1.8 -2,-0.3 2,-0.2 -0.907 28.2-134.0 -93.0 116.0 -7.4 48.8 -21.6 89 90 A P E + F 0 107A 1 0, 0.0 18,-0.2 0, 0.0 3,-0.1 -0.561 30.1 171.7 -61.3 135.6 -11.1 48.5 -21.2 90 91 A I E - 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