==== 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 31-MAR-04 1SXV . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.BENINI,K.S.WILSON . 159 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 102 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 23.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 11 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 16.4 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 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 2 0 3 0 2 0 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 . 1 0 0 0 0 0 1 0 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 0 A H 0 0 174 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -26.5 26.5 100.5 2.9 2 1 A M + 0 0 54 75,-0.1 2,-0.3 74,-0.0 146,-0.0 -0.410 360.0 158.4 -66.2 131.0 22.8 99.5 2.2 3 2 A Q + 0 0 119 73,-0.2 2,-0.3 -2,-0.1 73,-0.2 -0.966 8.4 168.5-144.5 162.7 20.2 102.2 3.0 4 3 A F E -A 75 0A 25 71,-2.2 71,-3.1 -2,-0.3 2,-0.5 -0.966 38.3 -90.6-161.1 164.3 16.7 102.9 1.9 5 4 A D E -A 74 0A 75 -2,-0.3 42,-2.6 69,-0.2 2,-0.5 -0.797 33.4-162.1 -88.8 129.0 13.7 105.0 2.7 6 5 A V E -AB 73 46A 0 67,-2.6 67,-2.5 -2,-0.5 2,-0.7 -0.938 9.8-147.4-103.6 130.7 11.1 103.6 5.1 7 6 A T E -AB 72 45A 8 38,-2.7 38,-2.0 -2,-0.5 2,-0.5 -0.894 18.8-141.2 -90.3 117.9 7.6 105.1 5.3 8 7 A I E + B 0 44A 0 63,-2.9 62,-3.1 -2,-0.7 63,-0.5 -0.716 27.4 171.6 -78.7 123.3 6.5 104.8 8.9 9 8 A E E + 0 0 13 34,-2.3 35,-0.2 -2,-0.5 -1,-0.2 0.759 69.1 34.4 -92.0 -39.2 2.8 103.9 9.0 10 9 A I E S- B 0 43A 0 33,-2.7 33,-2.3 58,-0.1 -1,-0.2 -0.943 75.2-141.6-130.8 109.7 2.5 103.2 12.7 11 10 A P > - 0 0 11 0, 0.0 3,-1.6 0, 0.0 28,-0.2 -0.347 41.6 -85.3 -64.4 148.3 4.4 105.0 15.4 12 11 A K T 3 S+ 0 0 116 1,-0.2 30,-0.1 28,-0.1 27,-0.1 -0.256 115.6 32.8 -48.1 135.4 5.6 103.1 18.4 13 12 A G T 3 S+ 0 0 53 26,-2.8 2,-0.3 1,-0.3 -1,-0.2 0.381 87.3 137.6 95.1 0.9 2.9 102.8 21.1 14 13 A Q < + 0 0 59 -3,-1.6 25,-2.3 25,-0.2 -1,-0.3 -0.618 36.7 179.7 -87.8 139.9 -0.1 102.7 18.7 15 14 A R + 0 0 70 -2,-0.3 18,-2.7 23,-0.2 2,-0.6 0.452 68.9 91.2-103.3 -10.8 -3.1 100.4 18.9 16 15 A N E S-H 32 0B 43 16,-0.2 2,-1.2 14,-0.0 16,-0.2 -0.788 75.7-143.6 -82.8 121.5 -4.5 102.1 15.8 17 16 A K E H 31 0B 38 14,-2.7 13,-2.5 -2,-0.6 14,-1.0 -0.707 360.0 360.0 -91.1 91.9 -3.3 100.0 12.9 18 17 A Y 0 0 57 -2,-1.2 11,-0.2 11,-0.2 -9,-0.1 -0.567 360.0 360.0 -81.8 360.0 -2.6 102.5 10.1 19 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 20 19 A V 0 0 25 0, 0.0 2,-0.9 0, 0.0 7,-0.2 0.000 360.0 360.0 360.0 134.2 -0.8 103.2 3.4 21 20 A D >> - 0 0 53 5,-2.7 4,-2.7 1,-0.2 3,-1.2 -0.773 360.0-154.3 -74.9 105.4 -3.0 102.6 0.3 22 21 A H T 34 S+ 0 0 100 -2,-0.9 -1,-0.2 1,-0.3 0, 0.0 0.730 86.1 62.2 -67.2 -18.8 -0.1 101.9 -2.0 23 22 A E T 34 S+ 0 0 132 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.811 124.4 14.6 -71.1 -29.8 -2.0 103.0 -5.2 24 23 A T T <4 S- 0 0 96 -3,-1.2 -2,-0.2 2,-0.2 -1,-0.1 0.586 93.6-121.5-119.3 -20.3 -2.5 106.6 -3.8 25 24 A G < + 0 0 51 -4,-2.7 -3,-0.1 1,-0.3 2,-0.1 0.456 62.5 145.3 83.2 0.6 -0.1 107.1 -0.9 26 25 A R - 0 0 176 -5,-0.5 -5,-2.7 -6,-0.1 2,-0.5 -0.420 50.4-124.1 -70.8 146.5 -3.1 107.9 1.4 27 26 A V - 0 0 60 -7,-0.2 2,-0.3 -2,-0.1 -1,-0.1 -0.811 32.7-172.8 -90.2 133.2 -2.9 106.8 5.1 28 27 A R - 0 0 136 -2,-0.5 2,-0.9 3,-0.0 3,-0.2 -0.941 29.2-124.4-125.8 143.3 -5.8 104.6 6.2 29 28 A L - 0 0 86 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.814 26.0-176.4 -81.4 110.6 -6.9 103.3 9.5 30 29 A D - 0 0 95 -13,-2.5 2,-0.3 -2,-0.9 -1,-0.2 0.972 59.4 -48.0 -68.3 -54.4 -7.1 99.5 8.8 31 30 A R E -H 17 0B 46 -14,-1.0 -14,-2.7 -3,-0.2 2,-0.4 -0.963 47.7 -99.9-170.0 159.5 -8.5 98.8 12.3 32 31 A Y E -H 16 0B 132 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.0 -0.775 58.8-103.8 -80.5 132.4 -8.1 99.3 16.0 33 32 A L - 0 0 1 -18,-2.7 95,-0.1 -2,-0.4 -1,-0.1 -0.240 17.4-141.5 -62.3 151.6 -6.3 96.2 17.4 34 33 A Y S S+ 0 0 135 93,-0.4 -1,-0.1 2,-0.1 94,-0.1 0.495 82.6 65.7 -89.8 -9.5 -8.5 93.6 19.2 35 34 A T S S- 0 0 7 92,-0.4 2,-2.1 -20,-0.1 92,-0.1 -0.818 94.8-108.8-111.0 156.8 -5.8 93.0 21.8 36 35 A P S S+ 0 0 117 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.392 80.3 117.9 -82.7 60.2 -4.4 95.4 24.4 37 36 A M - 0 0 38 -2,-2.1 2,-0.3 90,-0.1 -4,-0.1 -0.803 48.3-155.2-126.0 163.5 -1.2 95.7 22.6 38 37 A A - 0 0 43 -2,-0.3 -23,-0.2 -23,-0.1 -26,-0.1 -0.999 38.0 -87.1-146.7 142.0 0.8 98.5 21.0 39 38 A Y - 0 0 2 -25,-2.3 -26,-2.8 -2,-0.3 -25,-0.2 -0.206 33.6-146.9 -55.6 130.4 3.4 98.5 18.2 40 39 A P S S+ 0 0 22 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.665 76.3 9.6 -77.8 -19.5 6.8 98.0 19.8 41 40 A T S S- 0 0 8 -31,-0.1 -28,-0.2 -30,-0.1 21,-0.1 -0.932 101.5 -71.6-143.6 167.6 8.7 100.1 17.4 42 41 A D E - C 0 61A 3 19,-1.0 19,-2.4 -2,-0.3 2,-0.4 -0.452 61.6-161.0 -61.1 138.7 7.8 102.5 14.6 43 42 A Y E +BC 10 60A 7 -33,-2.3 -33,-2.7 17,-0.2 -34,-2.3 -0.976 29.8 106.2-134.5 139.2 6.5 100.3 11.8 44 43 A G E -BC 8 59A 0 15,-2.8 15,-2.3 -2,-0.4 2,-0.3 -0.748 53.9 -71.5-173.5-136.8 6.0 100.6 8.1 45 44 A F E -BC 7 58A 8 -38,-2.0 -38,-2.7 13,-0.3 2,-0.5 -0.970 35.4-103.1-146.9 157.6 7.5 99.5 4.8 46 45 A I E > -B 6 0A 1 11,-2.9 3,-0.7 -2,-0.3 11,-0.4 -0.712 42.6-119.2 -84.5 125.6 10.4 100.1 2.5 47 46 A E T 3 S+ 0 0 67 -42,-2.6 -42,-0.2 -2,-0.5 -1,-0.1 -0.295 91.4 18.7 -61.2 146.5 9.7 102.3 -0.4 48 47 A D T 3 S+ 0 0 96 1,-0.2 2,-0.4 110,-0.1 -1,-0.2 0.859 94.8 129.1 61.1 40.5 10.1 100.9 -3.9 49 48 A T < - 0 0 5 -3,-0.7 2,-0.5 109,-0.1 -1,-0.2 -0.966 44.2-165.9-124.4 147.4 10.0 97.2 -2.8 50 49 A L - 0 0 65 104,-1.9 107,-0.3 -2,-0.4 108,-0.2 -0.955 32.3-160.9-126.3 103.2 8.0 94.3 -4.0 51 50 A G > - 0 0 3 4,-2.7 3,-1.6 -2,-0.5 6,-0.1 0.058 33.9 -81.3 -83.3-170.4 8.4 91.7 -1.3 52 51 A D T 3 S+ 0 0 66 1,-0.3 37,-0.2 2,-0.1 38,-0.1 0.623 128.1 47.4 -67.4 -24.7 8.1 87.9 -0.9 53 52 A D T 3 S- 0 0 49 2,-0.3 -1,-0.3 35,-0.1 -2,-0.0 0.218 121.7-103.3 -97.5 4.9 4.3 88.1 -0.4 54 53 A G S < S+ 0 0 48 -3,-1.6 -2,-0.1 1,-0.3 3,-0.1 0.525 94.1 102.3 80.6 6.6 3.8 90.4 -3.3 55 54 A D S S- 0 0 75 1,-0.1 -4,-2.7 -5,-0.1 -2,-0.3 -0.748 88.2 -75.6-111.7 164.0 3.4 93.4 -0.9 56 55 A P - 0 0 26 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.264 60.5 -98.4 -54.0 146.6 5.9 96.1 0.0 57 56 A L - 0 0 5 -11,-0.4 -11,-2.9 94,-0.1 35,-0.1 -0.592 41.0-126.4 -75.9 122.1 8.6 94.8 2.4 58 57 A D E -Cd 45 92A 24 33,-0.7 35,-2.7 -2,-0.4 2,-0.3 -0.309 26.9-165.6 -70.2 152.4 7.7 95.7 6.0 59 58 A A E -Cd 44 93A 0 -15,-2.3 -15,-2.8 33,-0.3 2,-0.4 -0.988 17.7-154.6-142.1 146.4 10.2 97.5 8.3 60 59 A L E -Cd 43 94A 0 33,-2.9 35,-2.8 -2,-0.3 2,-0.5 -0.981 18.3-159.9-113.4 131.7 10.7 98.2 12.0 61 60 A V E -Cd 42 95A 1 -19,-2.4 -19,-1.0 -2,-0.4 2,-0.4 -0.964 10.4-142.8-121.4 120.6 12.8 101.3 12.8 62 61 A L + 0 0 15 33,-2.7 -21,-0.1 -2,-0.5 3,-0.0 -0.686 34.7 165.8 -75.7 128.8 14.4 101.9 16.1 63 62 A L - 0 0 41 -2,-0.4 -21,-0.1 33,-0.1 -2,-0.0 -0.985 48.3-129.9-144.1 152.7 14.2 105.6 17.1 64 63 A P S S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.721 102.6 17.0 -74.0 -22.5 14.7 107.8 20.1 65 64 A Q S S- 0 0 152 -3,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.966 88.7-113.0-149.8 134.4 11.3 109.4 19.4 66 65 A P - 0 0 54 0, 0.0 2,-0.1 0, 0.0 -4,-0.0 -0.189 25.5-142.5 -65.0 161.9 8.4 108.2 17.3 67 66 A V - 0 0 38 4,-0.1 6,-0.0 1,-0.1 -4,-0.0 -0.080 25.3 -92.3-101.8-159.1 7.3 109.9 14.1 68 67 A F > - 0 0 158 -2,-0.1 3,-1.9 -60,-0.1 -60,-0.2 -0.838 52.5 -78.6-114.8 156.7 3.8 110.4 12.6 69 68 A P T 3 S+ 0 0 43 0, 0.0 -60,-0.2 0, 0.0 -59,-0.1 -0.345 118.0 25.0 -57.6 134.4 2.0 108.2 10.1 70 69 A G T 3 S+ 0 0 35 -62,-3.1 2,-0.3 1,-0.3 -61,-0.2 0.295 86.6 137.1 94.9 -5.5 3.3 108.7 6.6 71 70 A V < - 0 0 55 -3,-1.9 -63,-2.9 -63,-0.5 2,-0.3 -0.554 47.3-133.6 -80.3 136.5 6.8 110.1 7.5 72 71 A L E -A 7 0A 96 -2,-0.3 2,-0.4 -65,-0.2 -65,-0.2 -0.669 20.8-175.2 -82.5 140.5 9.9 108.9 5.6 73 72 A V E -A 6 0A 24 -67,-2.5 -67,-2.6 -2,-0.3 2,-0.4 -0.985 25.8-130.9-136.3 124.7 13.0 107.9 7.4 74 73 A A E +A 5 0A 36 -2,-0.4 24,-2.3 -69,-0.2 2,-0.3 -0.635 44.9 175.2 -69.8 124.7 16.3 107.0 5.7 75 74 A A E -AE 4 97A 0 -71,-3.1 -71,-2.2 -2,-0.4 -14,-0.0 -0.868 29.6-147.8-136.1 160.5 17.2 103.7 7.4 76 75 A R E - 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0 0 15 -9,-0.1 -33,-0.7 -11,-0.0 2,-0.5 -0.361 18.7-154.3 -78.1 150.2 9.0 89.4 7.2 92 91 A K E -dE 58 81A 0 -11,-2.4 -11,-2.9 -35,-0.1 2,-0.4 -0.967 11.5-141.2-126.4 115.5 9.9 92.7 9.0 93 92 A V E -dE 59 80A 0 -35,-2.7 -33,-2.9 -2,-0.5 2,-0.5 -0.611 17.0-138.0 -76.5 126.3 13.3 94.2 8.3 94 93 A L E +dE 60 79A 0 -15,-2.2 -16,-3.2 -2,-0.4 -15,-1.0 -0.781 33.5 174.9 -90.7 127.7 14.8 95.7 11.6 95 94 A C E -dE 61 77A 0 -35,-2.8 -33,-2.7 -2,-0.5 -20,-0.0 -0.851 27.6-156.3-134.6 162.0 16.4 99.1 10.9 96 95 A V E - E 0 76A 0 -20,-2.1 -20,-2.5 -2,-0.3 -33,-0.1 -0.897 49.2 -75.9-128.9 161.0 18.1 102.1 12.5 97 96 A P E > - E 0 75A 13 0, 0.0 3,-0.8 0, 0.0 -22,-0.3 -0.386 49.9-126.3 -60.8 133.2 18.4 105.6 11.1 98 97 A A T 3 S+ 0 0 19 -24,-2.3 -24,-0.1 1,-0.2 -95,-0.1 -0.518 88.0 17.7 -79.2 143.9 21.0 105.9 8.3 99 98 A G T 3 S+ 0 0 77 -2,-0.2 -1,-0.2 1,-0.2 -24,-0.1 0.580 91.2 122.4 75.4 12.2 23.8 108.4 8.6 100 99 A D X - 0 0 26 -3,-0.8 3,-2.0 1,-0.1 -1,-0.2 -0.904 49.5-159.5-112.2 107.9 23.2 108.9 12.4 101 100 A P G > S+ 0 0 94 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.706 85.0 75.7 -65.7 -15.8 26.4 108.2 14.4 102 101 A R G 3 S+ 0 0 181 1,-0.3 3,-0.2 2,-0.1 -2,-0.0 0.721 99.7 45.6 -64.8 -17.9 24.4 107.6 17.5 103 102 A W G X S+ 0 0 41 -3,-2.0 3,-2.2 -6,-0.2 -1,-0.3 0.283 77.9 108.1-104.2 5.9 23.4 104.3 16.0 104 103 A D T < S+ 0 0 88 -3,-1.6 -1,-0.1 1,-0.3 -2,-0.1 0.729 71.8 62.3 -64.7 -21.4 26.9 103.2 14.9 105 104 A H T 3 S+ 0 0 127 -4,-0.2 2,-0.8 -3,-0.2 -1,-0.3 0.559 90.7 77.8 -74.8 -12.1 27.2 100.5 17.6 106 105 A V < + 0 0 6 -3,-2.2 -1,-0.1 1,-0.2 3,-0.1 -0.876 49.7 133.3-102.7 101.8 24.2 98.8 16.1 107 106 A Q + 0 0 68 -2,-0.8 2,-0.3 1,-0.3 -1,-0.2 0.677 66.0 13.7-116.6 -33.2 25.3 96.9 13.0 108 107 A D S > S- 0 0 52 35,-0.1 3,-2.3 36,-0.1 -1,-0.3 -0.838 87.9 -85.1-146.9 176.1 23.8 93.4 13.2 109 108 A I G > S+ 0 0 31 1,-0.3 3,-1.5 -2,-0.3 -30,-0.1 0.787 118.8 62.8 -64.6 -29.3 21.2 91.4 15.1 110 109 A G G 3 S+ 0 0 73 1,-0.3 -1,-0.3 -32,-0.1 4,-0.1 0.634 92.8 66.8 -66.9 -13.7 23.5 90.6 18.0 111 110 A D G < S+ 0 0 77 -3,-2.3 -1,-0.3 -33,-0.2 -2,-0.2 0.455 85.7 79.6 -86.8 -2.2 23.8 94.3 18.8 112 111 A V S < S- 0 0 8 -3,-1.5 5,-0.1 -4,-0.2 -6,-0.0 -0.935 91.9-112.3-106.3 126.5 20.1 94.6 19.7 113 112 A P >> - 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