==== 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 13-SEP-02 1MQ7 . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.R.SAWAYA,S.CHAN,B.W.SEGELKE,T.LEKIN,K.HEIKE,U.S.CHO,C.NARA . 134 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8636.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 61.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 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-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 . 24 17.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 3 1 1 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 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 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 S 0 0 172 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -42.4 23.2 16.1 3.8 2 3 A T - 0 0 90 1,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.376 360.0-126.7 -61.2 138.2 21.5 19.3 5.0 3 4 A T - 0 0 113 -2,-0.0 2,-0.5 2,-0.0 -1,-0.1 -0.687 17.9-162.5 -93.1 141.6 23.1 22.3 3.2 4 5 A L - 0 0 56 -2,-0.3 2,-0.3 48,-0.1 48,-0.1 -0.902 13.9-149.0-123.1 100.0 24.5 25.4 5.0 5 6 A A E -A 51 0A 59 -2,-0.5 46,-2.0 46,-0.5 2,-0.4 -0.515 22.7-174.3 -67.9 129.8 25.0 28.3 2.6 6 7 A I E -A 50 0A 53 -2,-0.3 2,-0.5 44,-0.2 44,-0.2 -0.990 16.9-155.5-134.4 139.3 27.9 30.3 3.8 7 8 A V E -A 49 0A 85 42,-3.0 42,-2.0 -2,-0.4 2,-1.3 -0.943 14.1-142.1-113.9 128.8 29.3 33.6 2.7 8 9 A R E -A 48 0A 113 -2,-0.5 40,-0.3 40,-0.2 39,-0.1 -0.757 19.1-178.5 -88.6 93.5 33.0 34.6 3.3 9 10 A L S S+ 0 0 85 -2,-1.3 -1,-0.2 38,-1.0 39,-0.2 0.838 83.4 45.1 -60.0 -32.3 32.5 38.3 4.0 10 11 A D S > S- 0 0 28 37,-2.0 3,-1.6 -3,-0.2 -1,-0.3 -0.918 75.6-167.5-114.4 100.0 36.2 38.4 4.3 11 12 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.599 78.2 75.6 -64.1 -10.6 37.7 36.4 1.4 12 13 A G T 3 S+ 0 0 53 2,-0.1 35,-0.0 19,-0.0 -3,-0.0 0.633 83.3 79.2 -78.1 -12.8 41.1 36.4 3.0 13 14 A L S < S- 0 0 8 -3,-1.6 18,-0.1 34,-0.1 33,-0.0 -0.653 90.1-101.0 -97.2 152.7 40.1 33.8 5.5 14 15 A P - 0 0 65 0, 0.0 15,-0.2 0, 0.0 -1,-0.1 -0.356 43.8-102.8 -67.0 149.0 39.9 30.0 5.0 15 16 A L - 0 0 83 1,-0.1 33,-0.0 -4,-0.1 -7,-0.0 -0.566 45.0-104.1 -72.0 132.1 36.4 28.7 4.4 16 17 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.257 49.7-175.0 -55.4 146.3 35.2 27.0 7.7 17 18 A S - 0 0 69 10,-0.3 10,-0.8 -3,-0.1 2,-0.7 -0.994 32.7-110.6-147.7 154.0 35.4 23.2 7.3 18 19 A R - 0 0 120 -2,-0.3 8,-0.1 8,-0.2 3,-0.1 -0.757 23.9-157.0 -86.3 113.7 34.5 20.0 9.2 19 20 A A S S+ 0 0 72 -2,-0.7 2,-0.4 6,-0.4 -1,-0.2 0.868 80.0 20.5 -57.2 -42.0 37.8 18.4 10.2 20 21 A H S > S- 0 0 127 -3,-0.1 3,-2.0 1,-0.1 -1,-0.2 -0.984 84.5-115.5-132.8 142.6 36.2 15.0 10.5 21 22 A D T 3 S+ 0 0 171 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.797 115.0 40.3 -43.9 -42.0 32.9 13.7 9.0 22 23 A G T 3 S+ 0 0 74 -3,-0.0 -1,-0.3 -4,-0.0 -3,-0.0 0.470 82.6 127.0 -92.2 -1.7 31.2 13.2 12.3 23 24 A D < - 0 0 61 -3,-2.0 -5,-0.0 1,-0.1 0, 0.0 -0.315 57.7-139.6 -57.4 133.4 32.5 16.3 14.1 24 25 A A S S+ 0 0 67 90,-0.1 91,-0.5 -2,-0.0 2,-0.2 0.875 76.9 27.7 -64.2 -39.0 29.7 18.4 15.5 25 26 A G E -D 114 0B 6 89,-0.2 2,-0.4 -8,-0.0 -6,-0.4 -0.728 64.4-132.4-126.4 173.6 31.1 21.7 14.5 26 27 A V E -D 113 0B 17 87,-1.7 87,-3.3 -2,-0.2 -8,-0.2 -0.963 37.5-110.2-119.7 137.9 33.3 23.6 12.1 27 28 A D E -D 112 0B 33 -10,-0.8 2,-0.4 -2,-0.4 -10,-0.3 -0.454 26.0-149.9 -71.5 139.1 35.9 26.0 13.3 28 29 A L E -D 111 0B 0 83,-3.1 82,-2.5 -2,-0.2 83,-1.2 -0.848 13.5-140.4-106.1 145.8 35.3 29.7 12.7 29 30 A Y E -D 109 0B 18 17,-0.4 2,-0.4 -2,-0.4 80,-0.2 -0.635 15.5-109.7-105.2 163.6 38.3 32.0 12.3 30 31 A S - 0 0 0 78,-1.9 77,-3.3 75,-0.3 16,-0.2 -0.782 15.3-163.0 -93.1 134.7 39.0 35.6 13.5 31 32 A A S S+ 0 0 6 14,-3.1 2,-0.3 -2,-0.4 75,-0.2 0.545 73.8 52.9 -89.5 -9.3 39.0 38.3 10.8 32 33 A E S S- 0 0 58 13,-0.6 2,-0.5 73,-0.2 76,-0.2 -0.890 80.4-117.6-131.3 157.8 40.8 40.6 13.2 33 34 A D + 0 0 113 -2,-0.3 2,-0.3 72,-0.1 72,-0.2 -0.802 44.7 164.1 -90.4 127.8 43.9 40.8 15.4 34 35 A V E -G 104 0C 28 70,-3.0 70,-3.9 -2,-0.5 2,-0.5 -0.996 28.8-152.0-148.0 141.7 42.9 41.3 19.0 35 36 A E E -G 103 0C 133 -2,-0.3 2,-0.7 68,-0.2 68,-0.2 -0.969 12.1-155.9-118.3 119.5 44.6 41.0 22.4 36 37 A L E -G 102 0C 3 66,-3.6 66,-3.1 -2,-0.5 3,-0.1 -0.845 9.1-150.3 -99.3 110.8 42.5 40.1 25.4 37 38 A A > - 0 0 20 -2,-0.7 3,-2.7 64,-0.2 58,-0.4 -0.338 48.8 -62.6 -71.9 159.4 43.9 41.1 28.7 38 39 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.152 123.9 2.3 -46.6 125.6 43.1 39.0 31.7 39 40 A G T 3 S+ 0 0 48 56,-1.6 2,-0.2 58,-0.6 57,-0.1 0.429 103.6 124.2 76.8 -0.9 39.3 39.1 32.4 40 41 A R < - 0 0 169 -3,-2.7 55,-2.6 54,-0.0 2,-0.3 -0.587 43.0-156.5 -94.6 157.0 38.6 41.3 29.4 41 42 A R E - B 0 94A 180 53,-0.2 2,-0.3 -2,-0.2 53,-0.2 -0.796 8.2-173.4-125.5 167.8 36.2 40.5 26.5 42 43 A A E - B 0 93A 26 51,-2.4 51,-1.3 -2,-0.3 2,-0.9 -0.973 29.8-122.0-160.5 146.5 35.7 41.6 22.9 43 44 A L E - B 0 92A 107 -2,-0.3 2,-0.5 49,-0.2 49,-0.2 -0.851 40.5-162.7 -94.5 106.7 33.2 41.1 20.2 44 45 A V E - B 0 91A 0 47,-3.3 47,-3.4 -2,-0.9 2,-0.2 -0.807 13.4-129.4-101.9 130.8 35.3 39.5 17.4 45 46 A R E - B 0 90A 86 -2,-0.5 -14,-3.1 45,-0.2 -13,-0.6 -0.501 11.8-166.9 -75.4 137.2 34.4 39.3 13.7 46 47 A T E - 0 0 1 43,-1.8 -17,-0.4 -16,-0.2 -1,-0.1 0.514 34.3-128.7 -98.4 -12.5 34.6 35.9 12.0 47 48 A G E S+ 0 0 0 42,-0.3 -37,-2.0 1,-0.2 -38,-1.0 0.713 73.8 98.7 72.4 16.7 34.3 37.2 8.5 48 49 A V E -A 8 0A 4 41,-0.4 41,-2.9 -40,-0.3 2,-0.3 -0.960 50.0-165.4-136.7 157.1 31.5 34.8 7.6 49 50 A A E -AB 7 88A 8 -42,-2.0 -42,-3.0 -2,-0.3 2,-0.3 -0.969 14.6-166.0-135.5 147.1 27.7 34.9 7.4 50 51 A V E -A 6 0A 5 37,-0.5 2,-0.6 -2,-0.3 -44,-0.2 -0.922 23.7-131.4-136.2 163.1 25.5 31.8 7.2 51 52 A A E -A 5 0A 24 -46,-2.0 -46,-0.5 -2,-0.3 32,-0.1 -0.783 24.3-163.3-115.5 84.1 21.9 30.8 6.3 52 53 A V - 0 0 1 -2,-0.6 3,-0.1 33,-0.4 4,-0.1 -0.521 30.4-110.5 -66.5 129.3 20.7 28.5 9.1 53 54 A P > - 0 0 38 0, 0.0 3,-2.0 0, 0.0 30,-0.1 -0.273 34.5 -94.1 -63.0 148.4 17.6 26.7 7.8 54 55 A F T 3 S+ 0 0 182 1,-0.3 3,-0.1 29,-0.1 28,-0.0 -0.381 117.9 34.6 -59.7 136.9 14.2 27.5 9.3 55 56 A G T 3 S+ 0 0 22 1,-0.4 63,-2.3 -3,-0.1 -1,-0.3 0.404 111.6 81.2 93.9 -2.3 13.6 25.0 12.0 56 57 A M E < -E 117 0B 18 -3,-2.0 27,-0.5 61,-0.3 -1,-0.4 -0.783 62.3-147.1-128.4 173.5 17.2 25.0 12.9 57 58 A V E -E 116 0B 16 59,-2.9 59,-2.1 -2,-0.3 2,-0.4 -0.998 12.5-133.0-144.6 144.8 19.7 27.0 14.9 58 59 A G E -EF 115 81B 0 23,-3.1 23,-3.5 -2,-0.3 2,-0.4 -0.828 24.6-164.2 -95.8 137.6 23.4 27.9 14.7 59 60 A L E -EF 114 80B 21 55,-2.9 55,-3.0 -2,-0.4 2,-0.7 -0.988 8.9-152.3-128.9 127.6 25.3 27.5 17.9 60 61 A V E -EF 113 79B 4 19,-2.6 19,-2.6 -2,-0.4 53,-0.2 -0.873 19.1-177.3-102.9 114.0 28.7 28.9 18.6 61 62 A H E -E 112 0B 55 51,-2.8 51,-2.4 -2,-0.7 2,-0.1 -0.757 30.6-108.6-108.7 155.3 30.8 27.0 21.1 62 63 A P - 0 0 37 0, 0.0 2,-0.2 0, 0.0 49,-0.2 -0.415 42.6-111.3 -73.8 159.3 34.2 27.7 22.5 63 64 A R - 0 0 59 47,-0.3 2,-0.1 1,-0.1 9,-0.1 -0.577 25.2-134.7 -91.6 157.5 36.9 25.4 21.3 64 65 A S > + 0 0 90 -2,-0.2 3,-0.8 3,-0.1 2,-0.4 -0.360 68.3 43.1 -98.2-175.8 38.7 22.8 23.4 65 66 A G T 3> S+ 0 0 52 1,-0.3 4,-2.4 2,-0.1 3,-0.2 -0.663 124.7 2.6 84.4-130.9 42.4 22.1 23.6 66 67 A L H 3> S+ 0 0 129 -2,-0.4 4,-2.5 1,-0.2 -1,-0.3 0.900 129.9 60.1 -60.0 -41.7 44.7 25.0 23.6 67 68 A A H <4>S+ 0 0 11 -3,-0.8 5,-2.6 1,-0.2 4,-0.3 0.920 112.3 38.8 -52.5 -46.1 41.8 27.5 23.6 68 69 A T H >45S+ 0 0 90 3,-0.2 3,-1.0 -3,-0.2 -1,-0.2 0.861 110.2 62.0 -71.7 -36.8 40.6 26.0 26.9 69 70 A R H 3<5S+ 0 0 205 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.875 109.0 41.0 -56.1 -40.6 44.2 25.7 28.1 70 71 A V T 3<5S- 0 0 53 -4,-2.5 27,-0.3 -5,-0.1 -1,-0.3 0.460 119.1-108.5 -89.8 -1.7 44.7 29.4 28.0 71 72 A G T < 5 + 0 0 18 -3,-1.0 25,-3.0 -4,-0.3 2,-0.4 0.710 58.9 160.6 84.8 20.4 41.2 30.2 29.4 72 73 A L E < +C 95 0A 21 -5,-2.6 -1,-0.2 -6,-0.2 2,-0.2 -0.621 13.3 156.4 -77.6 128.7 39.6 31.5 26.2 73 74 A S E -C 94 0A 29 21,-2.6 21,-2.1 -2,-0.4 2,-0.5 -0.747 41.0-108.4-138.6-173.0 35.8 31.4 26.5 74 75 A I E > -C 93 0A 5 19,-0.2 3,-1.9 -2,-0.2 19,-0.2 -0.979 15.6-145.6-129.6 119.0 32.6 33.0 25.1 75 76 A V T 3 S+ 0 0 80 17,-2.5 -1,-0.1 -2,-0.5 18,-0.1 0.883 101.1 30.8 -46.3 -52.0 30.5 35.4 27.2 76 77 A N T 3 S- 0 0 97 16,-0.2 -1,-0.3 4,-0.0 4,-0.1 0.063 97.4-167.0-101.0 25.5 27.2 34.3 25.8 77 78 A S S < S+ 0 0 52 -3,-1.9 -16,-0.1 15,-0.2 2,-0.0 -0.330 71.7 48.7 -58.6 134.4 28.1 30.7 25.0 78 79 A P S S- 0 0 65 0, 0.0 -17,-0.2 0, 0.0 -1,-0.2 0.366 91.8-145.9 -81.4 130.4 26.4 29.0 23.4 79 80 A G E -F 60 0B 6 -19,-2.6 -19,-2.6 1,-0.1 2,-0.7 -0.399 15.2-141.1 -59.9 130.8 26.3 31.8 20.8 80 81 A T E -F 59 0B 83 -21,-0.2 2,-0.7 -4,-0.1 -21,-0.2 -0.862 18.3-172.8-106.7 111.7 22.9 31.6 19.2 81 82 A I E -F 58 0B 14 -23,-3.5 -23,-3.1 -2,-0.7 2,-0.1 -0.879 20.2-144.7-103.0 107.9 22.6 32.2 15.4 82 83 A D > - 0 0 102 -2,-0.7 3,-2.0 -25,-0.2 -30,-0.4 -0.326 22.7-111.1 -73.7 153.8 18.9 32.4 14.5 83 84 A A T 3 S+ 0 0 23 -27,-0.5 -29,-0.1 1,-0.3 -1,-0.1 0.787 118.9 48.8 -51.7 -31.1 17.5 31.1 11.2 84 85 A G T 3 S+ 0 0 67 -31,-0.1 2,-0.8 -33,-0.1 -1,-0.3 0.565 83.2 105.7 -89.9 -6.1 16.8 34.6 10.1 85 86 A Y < + 0 0 98 -3,-2.0 -33,-0.4 1,-0.2 -35,-0.3 -0.649 31.5 162.5 -80.8 110.8 20.2 36.1 11.0 86 87 A R + 0 0 147 -2,-0.8 -1,-0.2 -35,-0.1 3,-0.1 0.184 43.5 104.6-109.0 12.2 22.1 36.7 7.7 87 88 A G S S- 0 0 27 1,-0.2 -37,-0.5 -38,-0.1 2,-0.2 -0.243 85.3 -65.9 -87.3 179.4 24.6 39.1 9.2 88 89 A E E -B 49 0A 26 -39,-0.2 2,-0.4 1,-0.1 -39,-0.2 -0.437 51.2-120.5 -67.5 132.1 28.3 38.5 10.1 89 90 A I E - 0 0 0 -41,-2.9 -43,-1.8 -2,-0.2 -41,-0.4 -0.619 33.7-168.9 -74.2 126.7 28.8 36.0 12.9 90 91 A K E -B 45 0A 102 -2,-0.4 2,-0.5 -45,-0.2 -45,-0.2 -0.930 11.1-143.1-118.6 144.9 30.6 37.7 15.7 91 92 A V E -B 44 0A 3 -47,-3.4 -47,-3.3 -2,-0.4 2,-1.9 -0.928 6.9-144.5-113.8 123.4 32.1 36.0 18.8 92 93 A A E -B 43 0A 16 -2,-0.5 -17,-2.5 -49,-0.2 -16,-0.2 -0.566 31.7-172.4 -83.2 77.5 32.0 37.5 22.2 93 94 A L E -BC 42 74A 0 -2,-1.9 -51,-2.4 -51,-1.3 2,-0.3 -0.402 6.3-174.1 -72.1 146.6 35.4 36.1 23.3 94 95 A I E -BC 41 73A 29 -21,-2.1 -21,-2.6 -53,-0.2 2,-0.8 -0.989 24.2-133.6-145.5 133.8 36.5 36.6 26.9 95 96 A N E - 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