==== 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 29-APR-03 1UDE . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR B.LIU,R.GAO,W.ZHOU,M.BARTLAM,Z.RAO . 502 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 357 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 23.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 69 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 1 0 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 . 5 1 4 6 4 2 1 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 1 0 0 0 2 0 1 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 4 A F 0 0 115 0, 0.0 3,-0.1 0, 0.0 34,-0.1 0.000 360.0 360.0 360.0 33.3 48.0 15.2 16.2 2 5 A H + 0 0 48 1,-0.1 33,-0.0 55,-0.1 56,-0.0 -0.295 360.0 104.1-132.1 49.6 46.5 15.3 12.7 3 6 A D + 0 0 152 2,-0.1 2,-0.1 200,-0.0 -1,-0.1 0.402 65.6 97.0-102.8 -5.3 46.1 19.0 12.0 4 7 A L S S- 0 0 30 -3,-0.1 199,-0.0 1,-0.1 11,-0.0 -0.460 78.6-111.8 -82.4 157.5 49.2 18.6 9.8 5 8 A E - 0 0 122 -2,-0.1 10,-0.1 1,-0.1 53,-0.1 -0.341 31.7 -96.6 -88.6 168.6 49.0 18.1 6.0 6 9 A P S S- 0 0 5 0, 0.0 9,-1.9 0, 0.0 -1,-0.1 0.608 82.4 -91.3 -58.9 -11.7 49.8 15.0 3.9 7 10 A G > - 0 0 11 7,-0.3 3,-0.5 49,-0.1 7,-0.2 -0.817 57.6 -37.6 132.6-172.2 53.2 16.6 3.3 8 11 A P T 3 S- 0 0 48 0, 0.0 2,-2.3 0, 0.0 7,-0.1 0.660 123.5 -2.9 -61.8-128.4 55.1 19.0 0.8 9 12 A N T 3> S- 0 0 100 1,-0.2 4,-1.6 5,-0.1 3,-0.1 -0.373 88.2-138.2 -70.7 91.3 54.1 18.5 -2.8 10 13 A V T <4 S+ 0 0 34 -2,-2.3 -1,-0.2 -3,-0.5 150,-0.0 0.546 88.5 43.2 -14.5 -56.7 51.8 15.6 -2.0 11 14 A P T 4 S+ 0 0 52 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.967 122.3 31.3 -62.5 -77.6 52.6 13.3 -4.8 12 15 A E T 4 S+ 0 0 97 1,-0.1 2,-0.3 -3,-0.1 -2,-0.2 0.617 130.9 21.0 -51.0 -27.1 56.4 13.3 -5.0 13 16 A V < + 0 0 25 -4,-1.6 2,-0.2 73,-0.1 73,-0.2 -0.931 66.6 172.5-151.8 127.1 57.0 14.0 -1.3 14 17 A V E -A 85 0A 0 71,-2.5 71,-1.8 -2,-0.3 2,-0.4 -0.686 34.0-103.4-123.6 178.9 54.9 13.4 1.8 15 18 A Y E -A 84 0A 33 -9,-1.9 2,-0.5 69,-0.2 69,-0.2 -0.827 26.0-159.6 -99.6 141.5 55.3 13.5 5.6 16 19 A A E -A 83 0A 0 67,-2.2 67,-1.1 -2,-0.4 2,-0.8 -0.964 2.5-158.7-124.4 114.9 55.6 10.3 7.5 17 20 A L E -AB 82 55A 5 38,-2.4 38,-2.6 -2,-0.5 65,-0.2 -0.864 24.9-135.9 -94.1 115.0 54.7 10.5 11.2 18 21 A I E + B 0 54A 0 63,-2.2 62,-1.9 -2,-0.8 36,-0.3 -0.359 36.0 168.0 -76.9 151.3 56.5 7.6 12.7 19 22 A E E S+ 0 0 14 34,-2.9 35,-0.2 60,-0.2 -1,-0.2 0.512 73.4 41.4-125.3 -37.9 54.9 5.3 15.2 20 23 A I E S- B 0 53A 1 33,-3.2 33,-2.0 58,-0.1 -1,-0.2 -0.901 73.6-144.6-123.7 109.2 57.4 2.4 15.2 21 24 A P > - 0 0 2 0, 0.0 3,-1.1 0, 0.0 28,-0.2 -0.459 39.3 -93.0 -68.5 140.0 61.2 3.0 15.1 22 25 A K T 3 S+ 0 0 67 1,-0.2 30,-0.1 -2,-0.1 3,-0.1 -0.119 111.2 31.9 -46.4 147.4 63.1 0.4 13.1 23 26 A G T 3 S+ 0 0 40 26,-3.3 2,-0.3 1,-0.2 -1,-0.2 0.539 88.8 132.9 77.3 13.0 64.4 -2.4 15.3 24 27 A S < - 0 0 5 -3,-1.1 25,-2.1 25,-0.2 -1,-0.2 -0.721 40.5-171.4 -99.5 145.8 61.5 -2.4 17.7 25 28 A R + 0 0 36 -2,-0.3 18,-1.8 23,-0.2 2,-0.4 0.582 69.8 84.7-103.9 -16.2 59.5 -5.4 19.0 26 29 A N E S-J 42 0B 2 16,-0.2 2,-0.7 387,-0.2 16,-0.2 -0.761 78.3-137.9 -83.8 134.9 56.9 -3.3 20.8 27 30 A K E -J 41 0B 28 14,-3.9 13,-1.9 -2,-0.4 14,-1.7 -0.857 22.6-168.7-100.0 114.9 54.1 -2.3 18.3 28 31 A Y E -J 39 0B 1 -2,-0.7 2,-0.3 11,-0.2 11,-0.2 -0.897 4.7-169.4-110.6 136.5 53.1 1.3 18.8 29 32 A E E -J 38 0B 72 9,-2.3 9,-1.9 -2,-0.4 2,-1.0 -0.789 31.8-106.9-117.6 161.4 50.1 3.0 17.2 30 33 A L E -J 37 0B 24 -2,-0.3 7,-0.2 7,-0.2 6,-0.1 -0.790 44.1-122.9 -92.3 101.2 49.0 6.6 17.1 31 34 A D - 0 0 31 5,-1.6 4,-0.1 -2,-1.0 -1,-0.1 0.026 12.3-131.6 -42.3 142.6 46.1 6.9 19.5 32 35 A K S S+ 0 0 176 2,-0.1 -1,-0.1 3,-0.1 -2,-0.0 0.980 94.8 15.7 -61.2 -84.1 42.8 8.2 18.1 33 36 A E S S+ 0 0 135 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.980 131.2 43.6 -55.5 -70.3 41.7 10.9 20.5 34 37 A T S S- 0 0 46 1,-0.2 -1,-0.2 -33,-0.0 -2,-0.1 0.874 82.1-150.1 -45.5 -53.4 44.8 11.6 22.6 35 38 A G + 0 0 0 1,-0.4 -1,-0.2 -4,-0.1 -4,-0.1 -0.033 58.6 121.1 98.4 -29.1 47.3 11.6 19.6 36 39 A L S S- 0 0 30 1,-0.1 -5,-1.6 -6,-0.1 -1,-0.4 0.016 75.0 -73.0 -64.9 170.3 49.8 10.3 22.1 37 40 A L E -Jk 30 418B 5 380,-0.8 382,-3.2 -7,-0.2 2,-0.4 -0.403 46.4-164.0 -67.5 140.1 51.8 7.0 21.8 38 41 A K E -Jk 29 419B 26 -9,-1.9 -9,-2.3 380,-0.2 2,-1.4 -0.984 23.9-130.6-131.9 125.4 50.0 3.8 22.4 39 42 A L E -J 28 0B 4 380,-2.9 382,-0.4 -2,-0.4 -11,-0.2 -0.600 29.1-179.5 -70.7 96.2 51.5 0.4 23.1 40 43 A D E - 0 0 32 -13,-1.9 2,-0.3 -2,-1.4 -12,-0.2 0.897 56.4 -54.2 -65.3 -43.6 49.4 -1.5 20.5 41 44 A R E -J 27 0B 33 -14,-1.7 -14,-3.9 -3,-0.2 2,-0.7 -0.919 43.6 -98.3 171.8 165.4 51.1 -4.8 21.4 42 45 A V E -J 26 0B 3 404,-3.6 -16,-0.2 -2,-0.3 -17,-0.0 -0.891 52.0-112.1-102.9 108.6 54.2 -6.9 21.9 43 46 A L - 0 0 0 -18,-1.8 95,-0.1 -2,-0.7 94,-0.0 -0.060 18.5-131.9 -43.0 137.2 54.8 -9.0 18.8 44 47 A Y S S+ 0 0 71 93,-0.4 -1,-0.2 2,-0.1 94,-0.1 0.463 86.6 47.6 -71.2 -6.0 54.2 -12.7 19.6 45 48 A T S S- 0 0 42 92,-0.2 2,-3.8 -20,-0.1 -2,-0.0 -0.971 100.5 -92.3-137.9 151.5 57.5 -13.6 17.8 46 49 A P S S+ 0 0 103 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.089 77.0 131.5 -59.6 49.1 61.2 -12.4 17.9 47 50 A F - 0 0 56 -2,-3.8 2,-0.4 -22,-0.1 -2,-0.1 -0.744 39.3-163.2-100.7 153.2 60.7 -10.0 14.9 48 51 A H - 0 0 97 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.978 37.1 -96.3-133.1 137.5 61.8 -6.4 15.0 49 52 A Y - 0 0 3 -25,-2.1 -26,-3.3 -2,-0.4 -25,-0.2 -0.299 27.9-150.6 -58.0 140.4 60.4 -3.9 12.5 50 53 A P S S+ 0 0 14 0, 0.0 2,-0.3 0, 0.0 23,-0.2 0.276 74.5 27.2 -97.6 9.2 62.8 -3.5 9.5 51 54 A V S S- 0 0 1 21,-0.1 2,-0.9 -31,-0.1 21,-0.2 -0.885 96.9 -83.9-150.4 179.6 61.8 -0.0 8.7 52 55 A D E - C 0 71A 0 19,-2.8 19,-2.7 -2,-0.3 2,-0.4 -0.856 52.8-158.8 -92.6 111.1 60.5 3.1 10.4 53 56 A Y E +BC 20 70A 17 -33,-2.0 -33,-3.2 -2,-0.9 -34,-2.9 -0.759 30.1 117.7 -94.7 139.8 56.7 2.4 10.3 54 57 A G E -BC 18 69A 0 15,-2.2 15,-2.0 -2,-0.4 2,-0.3 -0.798 49.8 -77.5-164.9-152.1 54.1 5.2 10.6 55 58 A I E -BC 17 68A 3 -38,-2.6 -38,-2.4 13,-0.3 13,-0.2 -0.966 25.5-121.2-136.7 154.5 51.2 7.1 8.9 56 59 A I - 0 0 0 11,-2.2 3,-0.5 -2,-0.3 11,-0.5 -0.818 43.8-114.5 -90.9 120.0 50.6 9.7 6.3 57 60 A P S S+ 0 0 3 0, 0.0 -42,-0.1 0, 0.0 3,-0.1 -0.220 92.4 13.9 -55.8 140.8 48.7 12.7 7.9 58 61 A R S S+ 0 0 87 1,-0.2 2,-0.4 -53,-0.1 109,-0.3 0.925 98.6 124.0 61.6 47.0 45.2 13.4 6.7 59 62 A T - 0 0 1 -3,-0.5 2,-0.4 108,-0.1 105,-0.2 -0.994 39.5-169.0-140.2 148.4 44.7 10.1 4.8 60 63 A W - 0 0 107 103,-2.1 106,-0.3 -2,-0.4 2,-0.2 -0.997 10.4-161.7-139.1 128.2 42.2 7.3 5.0 61 64 A Y B >> -Q 65 0C 10 4,-2.5 3,-0.6 -2,-0.4 4,-0.6 -0.651 38.8 -83.0-109.6 168.4 42.5 3.9 3.3 62 65 A E T 34 S+ 0 0 91 1,-0.2 38,-0.1 -2,-0.2 5,-0.0 0.777 122.5 48.9 -28.9 -65.8 40.1 1.1 2.4 63 66 A D T 34 S- 0 0 67 36,-0.6 -1,-0.2 1,-0.1 37,-0.1 0.922 120.9-100.0 -47.7 -54.6 40.0 -0.7 5.7 64 67 A G T <4 S+ 0 0 23 -3,-0.6 -2,-0.1 1,-0.5 -1,-0.1 0.589 86.8 95.3 125.3 61.6 39.3 2.5 7.7 65 68 A D B < S-Q 61 0C 86 -4,-0.6 -4,-2.5 3,-0.0 -1,-0.5 -0.912 83.3 -67.9-165.5 157.9 42.6 3.6 9.2 66 69 A P - 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