==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-04 1WCF . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.BENINI,K.S.WILSON . 162 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 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 . 41 25.3 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 . 10 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 16.7 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 1 0 0 0 1 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 1 0 3 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 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 0 167 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -53.1 1.9 26.2 4.3 2 1 A M + 0 0 36 75,-0.1 2,-0.3 74,-0.0 146,-0.0 -0.437 360.0 156.2 -70.7 133.4 -0.8 28.9 3.7 3 2 A Q + 0 0 118 -2,-0.2 2,-0.3 73,-0.2 73,-0.2 -0.975 9.8 167.4-145.9 163.9 0.1 32.5 4.4 4 3 A F E -A 75 0A 25 71,-2.3 71,-3.1 -2,-0.3 2,-0.5 -0.946 38.2 -89.9-159.4 172.0 -1.0 35.9 3.3 5 4 A D E -A 74 0A 73 -2,-0.3 42,-2.5 42,-0.3 2,-0.4 -0.859 32.9-161.7 -98.9 131.2 -0.7 39.5 4.2 6 5 A V E -AB 73 46A 0 67,-2.7 67,-2.5 -2,-0.5 2,-0.6 -0.930 9.6-147.9-104.6 131.8 -3.1 41.1 6.5 7 6 A T E -AB 72 45A 8 38,-2.6 38,-2.1 -2,-0.4 2,-0.5 -0.910 19.2-140.8 -93.1 118.1 -3.6 44.9 6.7 8 7 A I E + B 0 44A 0 63,-2.7 62,-3.5 -2,-0.6 63,-0.4 -0.756 26.1 173.9 -79.8 125.1 -4.5 45.8 10.3 9 8 A E E S+ 0 0 9 34,-2.4 35,-0.2 -2,-0.5 -1,-0.2 0.737 70.2 31.0 -93.9 -38.1 -7.2 48.5 10.3 10 9 A I E S- B 0 43A 0 33,-2.6 33,-2.4 58,-0.1 -1,-0.3 -0.955 75.0-141.2-133.9 111.6 -7.8 48.5 14.1 11 10 A P > - 0 0 13 0, 0.0 3,-1.6 0, 0.0 28,-0.2 -0.374 41.5 -83.4 -66.2 151.5 -5.3 47.7 16.8 12 11 A K T 3 S+ 0 0 123 1,-0.2 30,-0.1 28,-0.1 27,-0.1 -0.259 115.6 32.2 -47.9 134.4 -6.3 45.8 19.9 13 12 A G T 3 S+ 0 0 52 26,-2.9 2,-0.3 1,-0.3 -1,-0.2 0.394 86.7 137.0 95.5 -0.9 -7.9 48.0 22.5 14 13 A Q < - 0 0 60 -3,-1.6 25,-2.2 25,-0.2 -1,-0.3 -0.639 36.0-180.0 -85.1 137.6 -9.6 50.5 20.2 15 14 A R + 0 0 74 -2,-0.3 18,-2.8 23,-0.2 2,-0.6 0.472 69.2 90.7 -99.8 -11.6 -13.0 52.0 20.4 16 15 A N E S-H 32 0B 43 16,-0.2 2,-1.1 14,-0.0 16,-0.2 -0.772 75.3-144.0 -81.7 122.2 -12.4 54.0 17.2 17 16 A K E -H 31 0B 23 14,-2.8 13,-2.6 -2,-0.6 14,-1.0 -0.725 23.1-175.2 -90.9 95.2 -13.5 51.9 14.3 18 17 A Y E -H 29 0B 52 -2,-1.1 2,-0.3 11,-0.2 11,-0.2 -0.580 3.8-174.8 -86.7 154.0 -11.1 52.5 11.5 19 18 A E E -H 28 0B 59 9,-2.6 9,-2.9 -2,-0.2 2,-0.5 -0.995 23.2-125.2-146.0 142.0 -11.4 51.1 8.0 20 19 A V E -H 27 0B 13 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.755 24.2-127.6 -84.7 134.4 -9.3 51.2 4.9 21 20 A D > - 0 0 54 5,-2.9 4,-3.0 -2,-0.5 5,-0.2 -0.665 17.6-151.8 -76.0 118.9 -10.9 52.5 1.7 22 21 A H T 4 S+ 0 0 89 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.670 89.9 54.4 -78.7 -12.1 -10.2 49.7 -0.7 23 22 A E T 4 S+ 0 0 96 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.867 127.4 16.0 -79.7 -41.4 -10.2 52.0 -3.7 24 23 A T T 4 S- 0 0 90 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.647 91.1-126.2-108.2 -19.9 -7.6 54.5 -2.4 25 24 A G < + 0 0 49 -4,-3.0 -3,-0.1 1,-0.3 2,-0.1 0.407 60.6 143.1 83.5 -2.7 -5.9 52.7 0.5 26 25 A R - 0 0 184 -5,-0.2 -5,-2.9 -6,-0.1 2,-0.4 -0.396 52.4-122.3 -71.3 147.9 -6.6 55.7 2.8 27 26 A V E -H 20 0B 58 -7,-0.2 2,-0.4 -3,-0.1 -7,-0.2 -0.815 33.4-173.2 -89.1 131.0 -7.5 55.0 6.5 28 27 A R E -H 19 0B 140 -9,-2.9 -9,-2.6 -2,-0.4 2,-0.8 -0.942 29.1-123.3-123.1 145.8 -10.9 56.4 7.5 29 28 A L E -H 18 0B 88 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.800 26.5-177.0 -80.5 112.6 -12.7 56.7 10.9 30 29 A D E - 0 0 68 -13,-2.6 2,-0.3 -2,-0.8 -1,-0.2 0.973 59.8 -45.6 -71.6 -54.4 -15.9 54.9 10.3 31 30 A R E -H 17 0B 33 -14,-1.0 -14,-2.8 -3,-0.2 2,-0.5 -0.982 47.2-103.7-168.3 158.5 -17.3 55.6 13.7 32 31 A Y E -H 16 0B 132 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.0 -0.808 58.8-104.3 -81.5 131.2 -16.6 55.7 17.4 33 32 A L - 0 0 1 -18,-2.8 95,-0.1 -2,-0.5 -1,-0.1 -0.227 17.7-141.5 -61.7 152.7 -18.3 52.6 18.8 34 33 A Y S S+ 0 0 138 93,-0.4 -1,-0.1 2,-0.1 94,-0.1 0.539 82.1 67.3 -89.9 -9.9 -21.6 53.2 20.7 35 34 A T S S- 0 0 7 92,-0.4 2,-2.1 -20,-0.1 92,-0.1 -0.787 94.9-108.8-109.6 156.5 -20.8 50.6 23.2 36 35 A P S S+ 0 0 115 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.403 80.5 117.6 -83.6 62.4 -18.1 50.6 25.9 37 36 A M - 0 0 36 -2,-2.1 2,-0.3 90,-0.1 -4,-0.1 -0.801 48.3-155.7-128.5 162.9 -16.1 47.9 24.1 38 37 A A - 0 0 43 -2,-0.3 -23,-0.2 -23,-0.1 -26,-0.1 -0.998 38.6 -87.0-146.6 141.2 -12.8 47.7 22.4 39 38 A Y - 0 0 2 -25,-2.2 -26,-2.9 -2,-0.3 -25,-0.2 -0.256 33.6-148.2 -53.8 131.1 -11.4 45.4 19.7 40 39 A P S S+ 0 0 19 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.652 76.4 11.1 -80.1 -18.4 -10.2 42.2 21.4 41 40 A T S S- 0 0 9 -31,-0.1 -28,-0.1 -30,-0.1 21,-0.1 -0.927 101.6 -73.3-145.0 165.0 -7.4 41.6 18.9 42 41 A D E - C 0 61A 3 19,-1.0 19,-2.5 -2,-0.3 2,-0.4 -0.454 60.0-160.4 -60.1 139.5 -5.8 43.5 16.1 43 42 A Y E +BC 10 60A 7 -33,-2.4 -33,-2.6 17,-0.2 -34,-2.4 -0.972 30.4 105.3-135.2 139.3 -8.4 43.5 13.3 44 43 A G E -BC 8 59A 0 15,-2.9 15,-2.4 -2,-0.4 2,-0.3 -0.752 53.9 -72.9-173.1-136.2 -8.3 44.1 9.5 45 44 A F E -BC 7 58A 4 -38,-2.1 -38,-2.6 13,-0.3 2,-0.6 -0.965 35.2-100.7-149.3 160.9 -8.4 42.2 6.2 46 45 A I E > -B 6 0A 1 11,-2.9 3,-0.8 -2,-0.3 11,-0.4 -0.739 39.7-124.7 -89.9 121.7 -6.5 40.0 3.9 47 46 A E T 3 S+ 0 0 74 -42,-2.5 -42,-0.3 -2,-0.6 3,-0.1 -0.340 90.7 21.4 -59.7 144.1 -4.8 41.7 1.0 48 47 A D T 3 S+ 0 0 98 1,-0.3 2,-0.3 -44,-0.1 -1,-0.2 0.813 98.3 115.2 66.1 34.8 -5.7 40.3 -2.5 49 48 A T < - 0 0 3 -3,-0.8 2,-0.3 109,-0.1 -1,-0.3 -0.926 45.8-162.6-125.5 155.7 -8.9 38.7 -1.4 50 49 A L - 0 0 44 104,-1.5 107,-0.2 -2,-0.3 108,-0.2 -0.923 5.4-157.5-141.4 115.8 -12.5 39.4 -2.4 51 50 A G > - 0 0 12 4,-3.2 3,-1.9 -2,-0.3 6,-0.0 -0.310 41.6 -95.3 -74.0 171.7 -15.6 38.2 -0.5 52 51 A D T 3 S+ 0 0 107 1,-0.3 -1,-0.1 2,-0.1 102,-0.0 0.802 123.5 61.6 -62.5 -28.5 -18.9 37.8 -2.2 53 52 A D T 3 S- 0 0 103 2,-0.2 -1,-0.3 36,-0.1 37,-0.0 0.473 119.8-106.3 -78.3 -1.6 -19.9 41.3 -0.9 54 53 A G S < S+ 0 0 46 -3,-1.9 -2,-0.1 1,-0.4 -1,-0.1 0.404 88.7 102.5 93.7 -3.2 -17.1 42.9 -2.9 55 54 A D S S- 0 0 82 1,-0.1 -4,-3.2 -5,-0.0 -1,-0.4 -0.769 79.7 -92.3-103.8 158.2 -14.8 43.6 0.1 56 55 A P - 0 0 21 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.159 51.6 -87.9 -61.7 162.3 -11.7 41.7 1.2 57 56 A L - 0 0 15 -11,-0.4 -11,-2.9 1,-0.1 35,-0.1 -0.575 47.8-118.1 -74.3 129.4 -12.0 38.9 3.7 58 57 A D E -Cd 45 92A 21 33,-0.7 35,-2.7 -2,-0.3 2,-0.3 -0.322 30.6-164.2 -69.9 153.3 -11.7 40.1 7.3 59 58 A A E -Cd 44 93A 0 -15,-2.4 -15,-2.9 33,-0.3 2,-0.4 -0.988 17.7-157.0-142.0 147.0 -9.0 38.9 9.6 60 59 A L E -Cd 43 94A 0 33,-2.9 35,-2.5 -2,-0.3 2,-0.5 -0.975 18.8-160.2-115.8 132.7 -8.1 38.9 13.4 61 60 A V E -Cd 42 95A 1 -19,-2.5 -19,-1.0 -2,-0.4 2,-0.4 -0.969 10.9-142.6-124.3 125.0 -4.4 38.6 14.3 62 61 A L + 0 0 13 33,-2.5 -21,-0.1 -2,-0.5 3,-0.0 -0.687 34.7 167.0 -77.9 129.7 -3.1 37.5 17.6 63 62 A L - 0 0 42 -2,-0.4 -21,-0.1 33,-0.1 -2,-0.0 -0.990 47.6-130.3-144.0 154.9 0.0 39.5 18.5 64 63 A P S S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.732 102.4 14.4 -75.9 -21.4 2.2 40.2 21.5 65 64 A Q S S- 0 0 150 -3,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.962 89.8-110.5-151.0 135.9 2.0 43.9 20.9 66 65 A P - 0 0 54 0, 0.0 2,-0.1 0, 0.0 -4,-0.0 -0.182 25.1-142.3 -66.8 159.9 -0.5 45.8 18.7 67 66 A V - 0 0 37 4,-0.1 6,-0.0 1,-0.1 -4,-0.0 -0.110 26.1 -94.8 -99.7-157.5 0.4 47.5 15.4 68 67 A F > - 0 0 166 -2,-0.1 3,-1.9 -58,-0.1 -60,-0.2 -0.834 52.3 -78.1-120.5 154.0 -0.9 50.9 14.0 69 68 A P T 3 S+ 0 0 46 0, 0.0 -60,-0.2 0, 0.0 -42,-0.1 -0.360 118.1 26.7 -56.7 132.7 -3.8 51.3 11.5 70 69 A G T 3 S+ 0 0 36 -62,-3.5 2,-0.2 1,-0.3 -61,-0.1 0.278 86.0 136.4 102.5 -7.9 -2.6 50.5 8.0 71 70 A V < - 0 0 53 -3,-1.9 -63,-2.7 -63,-0.4 2,-0.3 -0.516 47.9-133.8 -79.0 136.8 0.3 48.1 8.9 72 71 A L E -A 7 0A 99 -2,-0.2 2,-0.4 -65,-0.2 -65,-0.2 -0.705 20.8-174.3 -84.4 138.9 0.9 44.9 7.0 73 72 A V E -A 6 0A 19 -67,-2.5 -67,-2.7 -2,-0.3 2,-0.4 -0.987 24.8-131.3-135.5 122.6 1.5 41.7 8.9 74 73 A A E +A 5 0A 38 -2,-0.4 24,-2.4 -69,-0.2 2,-0.3 -0.610 45.8 171.4 -69.5 125.1 2.4 38.3 7.2 75 74 A A E -AE 4 97A 0 -71,-3.1 -71,-2.3 -2,-0.4 -14,-0.0 -0.889 31.6-145.8-140.9 160.4 0.1 35.9 8.8 76 75 A R E - 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0 0 28 -9,-0.1 -33,-0.7 1,-0.0 2,-0.4 -0.245 16.7-144.9 -72.7 157.0 -16.7 36.0 8.7 92 91 A K E -dE 58 81A 0 -11,-2.6 -11,-3.1 -35,-0.1 2,-0.5 -0.988 7.1-139.0-129.0 126.9 -13.3 36.6 10.2 93 92 A V E -dE 59 80A 0 -35,-2.7 -33,-2.9 -2,-0.4 2,-0.5 -0.716 18.7-139.6 -81.4 128.7 -10.2 34.6 9.7 94 93 A L E +dE 60 79A 0 -15,-2.3 -16,-3.2 -2,-0.5 -15,-1.1 -0.782 32.2 175.5 -93.8 130.4 -8.2 34.1 12.9 95 94 A C E -dE 61 77A 0 -35,-2.5 -33,-2.5 -2,-0.5 -20,-0.0 -0.858 26.5-156.8-136.1 160.7 -4.4 34.3 12.3 96 95 A V E - E 0 76A 0 -20,-2.1 -20,-2.5 -2,-0.3 -33,-0.1 -0.898 49.3 -74.9-129.7 159.2 -1.0 34.4 13.9 97 96 A P E > - E 0 75A 15 0, 0.0 3,-0.7 0, 0.0 -22,-0.3 -0.369 49.3-127.9 -58.6 132.6 2.2 35.8 12.6 98 97 A A T 3 S+ 0 0 18 -24,-2.4 -24,-0.1 1,-0.2 -95,-0.1 -0.562 86.9 18.5 -79.8 145.2 3.8 33.7 9.8 99 98 A G T 3 S+ 0 0 79 -2,-0.2 -1,-0.2 1,-0.2 -24,-0.1 0.638 92.4 120.6 73.8 13.5 7.4 32.7 10.1 100 99 A D X - 0 0 24 -3,-0.7 3,-2.2 1,-0.1 -1,-0.2 -0.921 51.0-158.2-116.5 110.6 7.5 33.4 13.8 101 100 A P G > S+ 0 0 94 0, 0.0 3,-1.4 0, 0.0 4,-0.3 0.699 85.8 75.7 -65.1 -14.9 8.4 30.4 15.9 102 101 A R G 3 S+ 0 0 178 1,-0.3 3,-0.2 2,-0.1 -2,-0.0 0.725 100.9 45.0 -66.9 -14.3 6.9 31.9 19.1 103 102 A W G X S+ 0 0 40 -3,-2.2 3,-2.3 -6,-0.2 -1,-0.3 0.305 78.4 105.0-109.5 7.8 3.5 31.0 17.5 104 103 A D T < S+ 0 0 88 -3,-1.4 -1,-0.1 1,-0.3 -2,-0.1 0.767 73.0 64.7 -66.0 -20.6 4.4 27.4 16.3 105 104 A H T 3 S+ 0 0 128 -4,-0.3 2,-0.7 -3,-0.2 -1,-0.3 0.555 90.8 74.1 -71.8 -14.3 2.3 26.0 19.2 106 105 A V < + 0 0 4 -3,-2.3 -1,-0.1 1,-0.2 3,-0.1 -0.898 49.8 136.5-106.3 101.7 -0.8 27.5 17.6 107 106 A Q + 0 0 67 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.645 66.9 12.7-115.2 -27.6 -1.7 25.5 14.6 108 107 A D S > S- 0 0 51 35,-0.1 3,-2.2 36,-0.1 -1,-0.3 -0.880 88.0 -84.8-150.0 176.6 -5.5 25.1 14.8 109 108 A I G > S+ 0 0 30 1,-0.3 3,-1.4 -2,-0.3 -30,-0.1 0.779 119.0 62.0 -65.7 -27.5 -8.5 26.5 16.6 110 109 A G G 3 S+ 0 0 71 1,-0.3 -1,-0.3 -32,-0.1 4,-0.1 0.645 92.8 67.3 -71.2 -11.1 -8.2 24.2 19.6 111 110 A D G < S+ 0 0 75 -3,-2.2 -1,-0.3 -33,-0.2 -2,-0.2 0.424 84.8 82.1 -86.8 -3.4 -4.8 25.7 20.4 112 111 A V S < S- 0 0 8 -3,-1.4 5,-0.1 -4,-0.2 -6,-0.0 -0.917 92.6-108.8-102.4 129.6 -6.3 29.1 21.3 113 112 A P >> - 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