==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-MAR-07 2UXS . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR R.E.COLE,M.CIANCI,J.F.HALL,T.MATSUDA,T.KIGAWA,S.YOKOYAMA, . 480 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21358.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 325 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 26.2 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 . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 33 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 15.6 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 3 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 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 . 3 0 0 12 3 0 0 0 0 3 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 3 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 7 A G 0 0 104 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -88.7 54.1 27.4 6.5 2 8 A V + 0 0 41 75,-0.0 2,-0.3 74,-0.0 146,-0.0 -0.176 360.0 161.1 -76.1 143.9 55.8 24.6 8.6 3 9 A Q + 0 0 114 73,-0.2 2,-0.3 95,-0.0 73,-0.2 -0.974 6.4 165.1-153.4 151.7 57.6 25.0 11.9 4 10 A F E -A 75 0A 22 71,-2.5 71,-3.1 -2,-0.3 2,-0.4 -0.896 37.4 -87.1-153.4 174.8 58.6 22.6 14.7 5 11 A D E -A 74 0A 44 42,-0.3 42,-2.6 -2,-0.3 2,-0.4 -0.842 33.6-162.0 -98.2 136.2 60.7 21.9 17.8 6 12 A V E -AB 73 46A 0 67,-2.5 67,-2.7 -2,-0.4 2,-0.7 -0.929 10.3-147.2-112.9 137.4 64.2 20.6 17.5 7 13 A T E -AB 72 45A 1 38,-2.5 38,-1.5 -2,-0.4 2,-0.4 -0.941 19.5-139.3-102.6 113.0 66.0 19.0 20.3 8 14 A I E + B 0 44A 0 63,-2.2 62,-3.4 -2,-0.7 63,-0.3 -0.572 26.9 173.3 -69.6 123.9 69.7 19.7 19.9 9 15 A E E + 0 0 10 34,-3.1 35,-0.2 -2,-0.4 -1,-0.2 0.762 69.4 30.0 -96.2 -35.2 71.7 16.7 20.8 10 16 A I E S- B 0 43A 0 33,-2.8 33,-3.2 58,-0.1 -1,-0.3 -0.978 75.2-135.6-138.4 118.6 75.1 18.0 19.7 11 17 A P > - 0 0 4 0, 0.0 3,-2.1 0, 0.0 28,-0.2 -0.403 38.1 -92.9 -67.7 142.0 76.4 21.6 19.7 12 18 A K T 3 S+ 0 0 90 1,-0.2 30,-0.1 -2,-0.1 27,-0.1 -0.231 114.4 30.4 -42.7 138.6 78.4 23.1 16.8 13 19 A G T 3 S+ 0 0 56 26,-2.2 -1,-0.2 1,-0.3 2,-0.2 0.223 91.0 127.2 91.1 -14.1 82.1 22.6 17.4 14 20 A Q < - 0 0 51 -3,-2.1 25,-2.1 25,-0.2 -1,-0.3 -0.547 39.6-173.9 -83.6 143.0 81.7 19.3 19.5 15 21 A R + 0 0 61 -2,-0.2 18,-2.3 23,-0.2 2,-0.4 0.487 64.5 95.4-108.6 -16.1 83.6 16.1 18.7 16 22 A N E S-J 32 0B 2 16,-0.2 2,-1.1 372,-0.1 16,-0.2 -0.682 74.7-138.8 -70.1 126.8 81.7 14.2 21.4 17 23 A K E -J 31 0B 16 14,-3.0 13,-2.3 -2,-0.4 14,-0.9 -0.741 27.3-177.5 -94.1 89.6 78.7 12.4 19.8 18 24 A Y E -J 29 0B 1 -2,-1.1 2,-0.3 11,-0.2 11,-0.2 -0.529 2.0-176.8 -78.1 151.0 75.8 12.9 22.2 19 25 A E E -J 28 0B 63 9,-2.0 9,-2.6 -2,-0.2 2,-0.5 -0.989 24.9-122.6-145.8 151.1 72.4 11.3 21.5 20 26 A V E -J 27 0B 16 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.794 23.0-130.5 -90.4 130.6 69.1 11.4 23.3 21 27 A D > - 0 0 44 5,-2.8 4,-1.6 -2,-0.5 -2,-0.0 -0.771 21.1-143.4 -76.6 127.5 67.6 8.1 24.3 22 28 A H T 4 S+ 0 0 85 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.616 88.8 35.1 -85.3 -12.8 64.1 8.4 23.0 23 29 A E T 4 S+ 0 0 164 3,-0.1 -1,-0.2 1,-0.0 -2,-0.0 0.853 123.4 38.9 -92.8 -51.3 62.1 6.6 25.7 24 30 A T T 4 S- 0 0 87 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.683 93.3-137.2 -75.6 -18.7 64.1 7.6 28.8 25 31 A G < + 0 0 52 -4,-1.6 -3,-0.1 1,-0.3 -1,-0.1 0.257 57.6 136.2 80.5 -12.3 64.7 11.2 27.7 26 32 A R - 0 0 67 -6,-0.1 -5,-2.8 1,-0.1 2,-0.3 -0.269 54.8-121.4 -75.1 151.4 68.3 10.9 29.0 27 33 A V E -J 20 0B 30 365,-0.4 367,-3.0 -7,-0.2 2,-0.4 -0.741 29.7-165.5 -96.6 144.7 71.3 12.2 27.2 28 34 A R E -Jk 19 394B 49 -9,-2.6 -9,-2.0 -2,-0.3 2,-1.2 -0.973 27.7-130.5-136.3 134.4 74.1 9.7 26.2 29 35 A L E +J 18 0B 19 365,-2.9 367,-0.4 -2,-0.4 -11,-0.2 -0.775 30.3 179.0 -83.0 98.1 77.7 9.9 25.1 30 36 A D E - 0 0 69 -13,-2.3 2,-0.3 -2,-1.2 -1,-0.2 0.990 58.0 -41.2 -63.6 -64.5 77.5 7.5 22.1 31 37 A R E -J 17 0B 41 -14,-0.9 -14,-3.0 -3,-0.2 2,-0.5 -0.976 48.9-107.9-157.1 166.7 81.1 7.9 21.0 32 38 A Y E -J 16 0B 32 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.0 -0.908 55.6-100.3 -96.4 126.6 84.0 10.3 20.5 33 39 A L - 0 0 0 -18,-2.3 95,-0.1 -2,-0.5 -1,-0.0 -0.109 19.3-145.4 -56.5 140.1 84.6 10.8 16.7 34 40 A Y S S+ 0 0 55 93,-0.3 -1,-0.1 2,-0.1 94,-0.1 0.648 83.0 66.5 -78.6 -14.5 87.4 8.8 15.2 35 41 A T S S- 0 0 8 92,-0.5 2,-2.1 -20,-0.1 92,-0.0 -0.754 95.9-110.6-105.8 150.7 88.2 11.6 12.8 36 42 A P S S+ 0 0 117 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.321 80.9 116.2 -77.4 56.7 89.6 15.1 13.8 37 43 A M - 0 0 40 -2,-2.1 2,-0.3 90,-0.1 -4,-0.1 -0.713 50.2-153.4-118.5 169.7 86.3 16.7 12.8 38 44 A A - 0 0 42 -2,-0.2 -23,-0.2 -23,-0.0 -24,-0.1 -0.986 40.5 -80.1-148.9 137.5 83.6 18.6 14.7 39 45 A Y - 0 0 1 -25,-2.1 -26,-2.2 -2,-0.3 -25,-0.2 -0.034 36.0-145.4 -43.0 121.2 79.8 19.0 14.1 40 46 A P S S+ 0 0 23 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.696 78.0 4.2 -71.5 -21.5 79.4 21.8 11.4 41 47 A T S S- 0 0 4 -31,-0.1 2,-0.2 79,-0.1 21,-0.1 -0.932 101.1 -68.5-146.1 169.0 76.2 23.1 13.0 42 48 A D E - C 0 61A 2 19,-0.9 19,-2.8 -2,-0.3 2,-0.4 -0.446 60.0-157.6 -61.4 131.9 74.1 22.4 16.0 43 49 A Y E +BC 10 60A 10 -33,-3.2 -34,-3.1 17,-0.2 -33,-2.8 -0.928 30.4 111.8-127.2 138.7 72.6 18.9 15.4 44 50 A G E -BC 8 59A 0 15,-2.6 15,-2.0 -2,-0.4 2,-0.3 -0.691 51.5 -78.1-165.6-140.4 69.5 17.1 16.8 45 51 A F E -BC 7 58A 9 -38,-1.5 -38,-2.5 13,-0.3 2,-0.6 -0.989 38.3 -97.9-147.6 154.7 66.1 15.7 15.8 46 52 A I E > -B 6 0A 2 11,-3.2 3,-1.0 -2,-0.3 11,-0.3 -0.644 43.3-122.9 -77.5 118.1 62.6 17.0 15.1 47 53 A E T 3 S+ 0 0 63 -42,-2.6 -42,-0.3 -2,-0.6 3,-0.1 -0.367 92.7 16.3 -56.8 132.9 60.5 16.4 18.2 48 54 A D T 3 S+ 0 0 92 1,-0.2 2,-0.3 -44,-0.1 -1,-0.2 0.801 97.8 118.0 68.6 34.5 57.4 14.3 17.5 49 55 A T < - 0 0 3 -3,-1.0 2,-0.4 109,-0.1 -1,-0.2 -0.887 46.3-156.1-120.7 158.9 58.5 12.8 14.1 50 56 A L - 0 0 56 104,-1.5 107,-0.2 -2,-0.3 108,-0.1 -0.951 9.4-161.4-140.1 119.4 59.2 9.2 13.1 51 57 A G > - 0 0 6 4,-2.8 3,-1.0 -2,-0.4 6,-0.1 -0.005 44.6 -80.4 -84.2-166.6 61.5 8.3 10.3 52 58 A D T 3 S+ 0 0 126 1,-0.3 -1,-0.0 2,-0.1 38,-0.0 0.687 126.6 48.6 -69.8 -19.3 61.7 5.0 8.3 53 59 A D T 3 S- 0 0 91 2,-0.3 -1,-0.3 3,-0.0 -2,-0.0 -0.054 121.6 -93.9-119.7 24.4 63.7 3.3 11.1 54 60 A G S < S+ 0 0 49 -3,-1.0 -2,-0.1 1,-0.2 0, 0.0 0.642 94.0 115.4 67.2 15.6 61.7 4.1 14.3 55 61 A D S S- 0 0 83 1,-0.0 -4,-2.8 3,-0.0 -2,-0.3 -0.946 72.4-106.7-117.7 139.7 64.0 7.2 14.8 56 62 A P - 0 0 15 0, 0.0 -6,-0.2 0, 0.0 -9,-0.1 -0.227 50.0 -85.6 -61.5 153.1 62.9 10.8 14.7 57 63 A L - 0 0 11 -11,-0.3 -11,-3.2 1,-0.1 35,-0.1 -0.355 47.5-117.5 -65.5 132.2 63.8 12.9 11.7 58 64 A D E -Cd 45 92A 23 33,-0.9 35,-2.6 -13,-0.3 2,-0.4 -0.391 31.9-164.5 -72.4 149.4 67.3 14.4 12.0 59 65 A A E -Cd 44 93A 0 -15,-2.0 -15,-2.6 33,-0.3 2,-0.4 -0.993 18.1-156.9-137.9 142.9 67.8 18.2 12.0 60 66 A L E -Cd 43 94A 0 33,-3.4 35,-2.8 -2,-0.4 2,-0.5 -0.968 18.1-162.0-109.8 134.0 70.6 20.7 11.5 61 67 A V E -Cd 42 95A 0 -19,-2.8 -19,-0.9 -2,-0.4 2,-0.5 -0.973 11.7-142.1-121.8 123.2 70.0 24.1 13.1 62 68 A L + 0 0 18 33,-2.4 -21,-0.1 -2,-0.5 3,-0.1 -0.705 33.9 165.6 -80.9 123.2 71.9 27.3 12.1 63 69 A L - 0 0 18 -2,-0.5 -21,-0.1 33,-0.1 -2,-0.0 -0.952 45.3-132.6-138.1 149.3 72.5 29.4 15.2 64 70 A P S S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.875 99.8 21.1 -64.2 -39.2 74.8 32.3 16.1 65 71 A Q S S- 0 0 79 -3,-0.1 -53,-0.0 111,-0.0 0, 0.0 -0.997 92.4-108.0-134.7 131.8 76.0 30.7 19.3 66 72 A P - 0 0 48 0, 0.0 111,-0.1 0, 0.0 2,-0.1 -0.247 30.8-145.5 -61.4 146.9 75.9 26.9 20.1 67 73 A V - 0 0 5 1,-0.1 3,-0.0 -57,-0.1 -4,-0.0 -0.240 24.3 -91.3 -95.3-171.5 73.3 25.6 22.7 68 74 A F > - 0 0 40 -2,-0.1 3,-2.1 -58,-0.1 -60,-0.2 -0.769 49.4 -89.2 -99.4 151.5 73.6 22.7 25.2 69 75 A P T 3 S+ 0 0 20 0, 0.0 -60,-0.2 0, 0.0 3,-0.1 -0.352 116.3 30.2 -56.1 136.5 72.6 19.1 24.5 70 76 A G T 3 S+ 0 0 13 -62,-3.4 118,-0.4 1,-0.3 2,-0.2 0.245 86.4 135.5 100.3 -13.9 68.9 18.6 25.4 71 77 A V < - 0 0 2 -3,-2.1 -63,-2.2 -63,-0.3 2,-0.4 -0.509 50.5-134.1 -73.3 131.7 68.0 22.3 24.6 72 78 A L E -Ae 7 189A 8 116,-3.2 118,-3.0 -2,-0.2 2,-0.4 -0.713 22.1-174.5 -81.3 135.4 64.7 22.8 22.6 73 79 A V E -A 6 0A 2 -67,-2.7 -67,-2.5 -2,-0.4 2,-0.4 -0.988 23.0-134.6-130.2 128.9 64.8 25.3 19.8 74 80 A A E +A 5 0A 29 116,-0.5 24,-2.4 -2,-0.4 2,-0.3 -0.657 43.3 169.7 -76.5 124.1 61.7 26.3 17.7 75 81 A A E -AF 4 97A 0 -71,-3.1 -71,-2.5 -2,-0.4 -14,-0.0 -0.870 31.0-143.1-139.3 164.1 62.8 26.1 14.1 76 82 A R E - F 0 96A 29 20,-2.9 20,-2.1 -2,-0.3 2,-0.2 -0.976 29.1-109.4-134.3 150.2 61.7 26.2 10.5 77 83 A P E + F 0 95A 1 0, 0.0 18,-0.3 0, 0.0 3,-0.1 -0.510 32.2 167.1 -86.4 141.3 63.0 24.3 7.4 78 84 A V E S- 0 0 0 16,-3.2 66,-0.9 1,-0.4 31,-0.5 0.464 70.0 -33.7-122.7 -10.1 64.9 25.8 4.6 79 85 A G E -GF 143 94A 0 15,-1.1 15,-2.5 64,-0.3 -1,-0.4 -0.956 59.7-110.9 174.4-169.0 66.1 22.6 2.8 80 86 A M E -GF 142 93A 2 62,-1.9 62,-2.2 13,-0.3 2,-0.7 -0.992 11.0-133.9-154.4 136.5 67.2 19.0 3.5 81 87 A F E -GF 141 92A 0 11,-3.2 11,-2.0 -2,-0.3 2,-0.6 -0.840 22.9-157.7 -93.1 114.3 70.4 17.0 3.3 82 88 A R E +GF 140 91A 96 58,-2.8 58,-2.8 -2,-0.7 2,-0.3 -0.867 21.4 166.1 -95.9 122.5 69.8 13.6 1.6 83 89 A M E - F 0 90A 2 7,-1.5 7,-2.9 -2,-0.6 2,-0.5 -0.989 27.3-157.4-140.4 141.2 72.3 11.0 2.5 84 90 A V E + F 0 89A 55 -2,-0.3 53,-3.0 5,-0.3 54,-0.8 -0.968 27.6 163.3-118.4 113.2 72.6 7.2 2.1 85 91 A D E > -HF 136 88A 16 3,-2.5 3,-1.1 -2,-0.5 51,-0.2 -0.075 57.5 -64.8-109.7-150.7 75.0 5.5 4.5 86 92 A E T 3 S+ 0 0 47 49,-0.6 3,-0.1 1,-0.3 50,-0.1 0.739 135.1 49.8 -77.4 -24.8 75.6 1.9 5.7 87 93 A H T 3 S- 0 0 156 1,-0.4 -1,-0.3 3,-0.0 2,-0.1 0.177 120.7-115.9 -90.1 16.4 72.2 1.7 7.3 88 94 A G E < S+ F 0 85A 27 -3,-1.1 -3,-2.5 2,-0.0 -1,-0.4 -0.465 71.6 14.4 81.0-158.0 70.7 3.0 4.0 89 95 A G E + F 0 84A 48 -5,-0.3 -5,-0.3 -2,-0.1 2,-0.3 -0.062 59.3 168.4 -53.0 145.4 68.9 6.3 3.6 90 96 A D E - 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