==== 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 25-MAR-10 3MBQ . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA MELITENSIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 406 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16852.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 122 30.0 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 . 1 0.2 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 . 54 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 3.9 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 3 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 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 PARALLEL BRIDGES PER LADDER . 2 0 8 6 1 4 2 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 . 3 0 1 5 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 8 A A 0 0 89 0, 0.0 2,-0.0 0, 0.0 392,-0.0 0.000 360.0 360.0 360.0 147.2 27.9 12.1 40.3 2 9 A P - 0 0 29 0, 0.0 394,-2.2 0, 0.0 2,-0.5 -0.304 360.0-122.6 -69.9 161.5 24.7 13.8 39.3 3 10 A T E -a 396 0A 44 392,-0.2 2,-0.6 394,-0.1 394,-0.2 -0.950 13.3-154.7-115.8 127.2 21.3 12.3 40.3 4 11 A L E -a 397 0A 0 392,-2.9 394,-2.6 -2,-0.5 2,-0.3 -0.902 15.8-146.3 -96.5 118.2 18.6 11.3 37.9 5 12 A G E -aB 398 57A 0 52,-2.5 52,-3.4 -2,-0.6 2,-0.4 -0.676 14.3-167.2 -83.2 140.0 15.2 11.3 39.5 6 13 A I E -aB 399 56A 0 392,-2.1 394,-2.9 -2,-0.3 2,-0.5 -0.998 8.3-165.2-131.5 127.2 12.6 8.7 38.3 7 14 A I E - B 0 55A 13 48,-2.8 48,-2.4 -2,-0.4 2,-0.6 -0.962 13.0-148.5-109.2 127.8 8.9 8.6 39.0 8 15 A R E - B 0 54A 90 -2,-0.5 46,-0.2 392,-0.5 45,-0.1 -0.877 13.9-145.9 -96.9 121.7 7.1 5.3 38.3 9 16 A L > - 0 0 49 44,-2.9 3,-1.8 -2,-0.6 4,-0.1 -0.328 29.7 -99.0 -82.2 171.1 3.5 5.8 37.2 10 17 A E G > S+ 0 0 183 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.876 121.2 57.6 -62.9 -39.2 0.7 3.4 38.1 11 18 A H G 3 S+ 0 0 75 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.539 94.1 68.9 -73.8 -2.0 0.8 1.6 34.8 12 19 A A G X S+ 0 0 3 -3,-1.8 3,-2.5 41,-0.3 -1,-0.3 0.393 72.0 144.2 -87.4 0.7 4.5 0.8 35.4 13 20 A K T < + 0 0 71 -3,-1.9 3,-0.1 1,-0.3 -3,-0.0 -0.124 69.6 13.6 -40.0 124.3 3.4 -1.6 38.2 14 21 A G T 3 S+ 0 0 80 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.368 100.3 113.9 85.5 -5.2 5.7 -4.7 38.4 15 22 A L < - 0 0 24 -3,-2.5 -1,-0.3 38,-0.1 -3,-0.0 -0.862 66.4-121.8-100.0 135.4 8.4 -3.2 36.1 16 23 A D - 0 0 143 -2,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.180 29.3 -97.1 -67.2 161.5 11.8 -2.4 37.6 17 24 A L - 0 0 54 1,-0.1 -1,-0.1 13,-0.1 380,-0.0 -0.466 52.4 -94.3 -64.5 151.9 13.4 1.0 37.7 18 25 A P + 0 0 12 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.391 55.6 172.3 -63.8 152.2 15.9 1.5 34.9 19 26 A A - 0 0 66 10,-0.2 10,-0.5 -3,-0.1 2,-0.3 -0.977 36.9-102.9-157.1 154.4 19.5 0.6 35.9 20 27 A Y - 0 0 33 -2,-0.3 8,-0.1 8,-0.1 3,-0.1 -0.625 23.5-144.2 -78.5 134.7 22.9 0.2 34.3 21 28 A E S S- 0 0 166 6,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.920 77.5 -2.3 -68.1 -42.4 23.9 -3.4 33.9 22 29 A T S > S- 0 0 54 -3,-0.1 3,-1.2 1,-0.0 -1,-0.1 -0.893 75.8 -98.8-139.4 171.7 27.6 -2.7 34.7 23 30 A A T 3 S+ 0 0 71 -2,-0.3 307,-0.2 1,-0.2 371,-0.0 0.702 124.6 53.5 -59.3 -23.2 30.0 0.0 35.5 24 31 A G T 3 S+ 0 0 3 305,-0.1 334,-1.1 306,-0.1 335,-0.3 0.584 81.4 115.8 -88.2 -10.3 30.9 -0.1 31.8 25 32 A S < - 0 0 8 -3,-1.2 -5,-0.1 1,-0.1 3,-0.1 -0.326 48.0-163.0 -68.5 137.7 27.3 0.3 30.4 26 33 A A S S+ 0 0 0 1,-0.1 94,-0.4 93,-0.0 2,-0.3 0.760 70.7 23.8 -87.3 -27.1 26.6 3.4 28.3 27 34 A G - 0 0 12 92,-0.1 -6,-0.5 365,-0.1 2,-0.4 -0.829 65.9-124.4-138.3 169.2 22.8 3.1 28.7 28 35 A M E -E 118 0B 3 90,-2.3 90,-3.0 -2,-0.3 2,-0.2 -0.969 33.3-121.6-112.7 130.0 19.8 1.8 30.6 29 36 A D E -E 117 0B 49 -10,-0.5 2,-0.4 -2,-0.4 -10,-0.2 -0.466 22.9-151.2 -70.4 136.8 17.2 -0.3 28.8 30 37 A L E -E 116 0B 7 86,-2.6 85,-2.6 -2,-0.2 86,-1.1 -0.881 10.2-149.1-106.9 147.2 13.6 1.0 28.9 31 38 A R E -E 114 0B 117 -2,-0.4 2,-0.6 83,-0.3 83,-0.2 -0.750 22.7 -99.9-117.5 161.3 10.6 -1.4 28.8 32 39 A A - 0 0 0 81,-2.1 80,-3.1 78,-0.3 2,-0.5 -0.682 25.0-164.7 -83.0 119.3 7.0 -1.2 27.4 33 40 A A + 0 0 2 18,-2.9 2,-0.2 -2,-0.6 19,-0.1 -0.353 40.0 140.0 -99.4 51.4 4.5 -0.3 30.1 34 41 A V - 0 0 9 -2,-0.5 4,-0.1 1,-0.2 78,-0.0 -0.482 65.1 -64.9 -90.3 164.4 1.5 -1.3 28.1 35 42 A A > - 0 0 35 -2,-0.2 3,-1.1 1,-0.1 76,-0.5 -0.120 48.9-124.4 -50.9 143.9 -1.5 -3.2 29.4 36 43 A E T 3 S+ 0 0 121 1,-0.2 75,-0.1 74,-0.1 -1,-0.1 0.786 99.3 40.1 -67.2 -37.5 -0.7 -6.7 30.6 37 44 A D T 3 S+ 0 0 165 73,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.075 101.1 83.4-112.2 39.9 -3.0 -8.9 28.6 38 45 A R < - 0 0 163 -3,-1.1 2,-0.5 -4,-0.1 73,-0.4 -0.992 59.1-148.4-137.2 139.8 -2.8 -7.2 25.3 39 46 A Q - 0 0 88 -2,-0.4 2,-0.5 71,-0.1 71,-0.2 -0.931 17.7-144.4 -97.4 129.4 -0.5 -7.3 22.3 40 47 A I E -H 109 0C 53 69,-2.6 69,-3.2 -2,-0.5 2,-0.5 -0.813 15.6-142.0 -91.4 133.2 -0.2 -4.1 20.3 41 48 A V E -H 108 0C 70 -2,-0.5 2,-0.6 67,-0.2 67,-0.2 -0.856 16.2-172.4-103.3 125.5 0.1 -4.7 16.6 42 49 A L E -H 107 0C 5 65,-3.0 65,-2.2 -2,-0.5 3,-0.1 -0.950 15.6-155.9-118.8 104.8 2.5 -2.5 14.7 43 50 A L > - 0 0 78 -2,-0.6 3,-2.2 63,-0.2 58,-0.4 -0.341 37.1 -68.8 -81.5 165.0 2.2 -3.3 11.0 44 51 A P T 3 S+ 0 0 56 0, 0.0 58,-0.2 0, 0.0 -1,-0.2 -0.243 122.4 12.7 -55.7 128.8 4.8 -2.6 8.3 45 52 A G T 3 S+ 0 0 32 56,-3.2 2,-0.1 1,-0.3 57,-0.1 0.153 102.4 119.7 88.1 -14.5 5.3 1.2 7.8 46 53 A R < - 0 0 138 -3,-2.2 55,-2.4 55,-0.1 2,-0.3 -0.458 44.3-160.9 -87.7 155.5 3.4 2.1 10.9 47 54 A R E + C 0 100A 65 53,-0.2 2,-0.3 -2,-0.1 53,-0.2 -0.933 11.6 173.0-129.0 151.2 4.6 4.1 13.9 48 55 A T E - C 0 99A 45 51,-2.4 51,-2.1 -2,-0.3 2,-0.5 -0.986 32.9-110.4-154.6 156.1 3.2 4.3 17.4 49 56 A L E - C 0 98A 39 -2,-0.3 49,-0.2 49,-0.2 -2,-0.0 -0.798 28.2-161.3 -87.7 129.4 4.0 5.8 20.8 50 57 A V E - C 0 97A 2 47,-2.7 47,-2.7 -2,-0.5 2,-0.1 -0.946 15.3-132.2-113.2 120.7 4.8 3.2 23.5 51 58 A P E - C 0 96A 30 0, 0.0 -18,-2.9 0, 0.0 45,-0.2 -0.415 15.4-169.3 -69.2 142.0 4.6 4.3 27.2 52 59 A T E - 0 0 5 43,-1.8 -21,-0.2 -20,-0.2 44,-0.1 0.543 35.5-128.7 -96.6 -16.5 7.4 3.5 29.5 53 60 A G E + 0 0 0 42,-0.4 -44,-2.9 1,-0.2 2,-0.4 0.635 69.1 119.0 71.6 19.2 5.5 4.5 32.6 54 61 A L E -B 8 0A 11 41,-0.4 41,-3.0 -46,-0.2 2,-0.5 -0.916 50.0-161.3-118.3 137.6 8.4 6.7 33.8 55 62 A I E -BC 7 94A 18 -48,-2.4 -48,-2.8 -2,-0.4 2,-0.4 -0.991 22.3-149.1-104.8 129.0 8.7 10.4 34.4 56 63 A L E -B 6 0A 7 37,-0.5 2,-0.7 -2,-0.5 -50,-0.2 -0.830 9.6-160.5 -96.8 136.1 12.4 11.4 34.3 57 64 A E E -B 5 0A 9 -52,-3.4 -52,-2.5 -2,-0.4 32,-0.1 -0.884 17.3-175.3-113.8 92.9 13.6 14.3 36.5 58 65 A I - 0 0 1 -2,-0.7 -54,-0.1 33,-0.4 2,-0.1 -0.769 25.4-120.7 -93.4 127.8 16.9 15.2 34.8 59 66 A P > - 0 0 41 0, 0.0 3,-1.2 0, 0.0 30,-0.1 -0.432 37.2 -86.5 -73.6 149.9 18.8 17.9 36.6 60 67 A Q T 3 S+ 0 0 132 1,-0.2 100,-0.1 29,-0.2 3,-0.1 -0.200 117.1 41.8 -49.8 140.0 19.6 21.2 34.9 61 68 A G T 3 S+ 0 0 33 1,-0.3 62,-2.6 98,-0.3 2,-0.3 0.345 107.4 75.7 97.9 -3.3 22.9 20.8 33.0 62 69 A Y E < -F 122 0B 62 -3,-1.2 27,-0.5 60,-0.3 -1,-0.3 -0.874 54.0-164.8-141.1 161.6 22.0 17.3 31.6 63 70 A E E -F 121 0B 5 58,-2.8 58,-2.7 -2,-0.3 2,-0.4 -0.920 17.5-131.5-138.6 162.5 19.8 15.5 29.0 64 71 A V E -FG 120 87B 1 23,-2.6 23,-2.8 -2,-0.3 2,-0.5 -0.992 17.7-154.4-117.5 131.2 18.7 12.0 28.3 65 72 A Q E -FG 119 86B 9 54,-2.8 54,-2.4 -2,-0.4 2,-0.6 -0.918 7.2-145.4 -99.7 133.4 19.0 10.5 24.8 66 73 A I E -FG 118 85B 12 19,-2.4 19,-2.3 -2,-0.5 52,-0.2 -0.857 24.3-177.9-101.8 118.2 16.7 7.8 23.7 67 74 A R E -F 117 0B 0 50,-3.3 50,-2.9 -2,-0.6 285,-0.1 -0.819 27.2 -95.6-118.3 156.7 18.4 5.3 21.4 68 75 A P E -F 116 0B 2 0, 0.0 2,-0.6 0, 0.0 287,-0.3 -0.262 30.6-113.9 -71.2 151.5 17.2 2.2 19.5 69 76 A R > - 0 0 58 46,-0.5 4,-1.7 1,-0.1 3,-0.2 -0.794 23.8-151.5 -78.8 118.8 17.4 -1.4 20.6 70 77 A S H > S+ 0 0 45 -2,-0.6 4,-2.6 1,-0.2 5,-0.2 0.850 89.3 58.4 -62.8 -40.0 19.8 -3.0 18.1 71 78 A G H > S+ 0 0 41 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.872 107.9 44.7 -59.9 -43.8 18.3 -6.5 18.5 72 79 A L H >>S+ 0 0 13 -3,-0.2 4,-2.2 2,-0.2 6,-1.6 0.856 111.2 55.5 -71.9 -32.7 14.8 -5.4 17.4 73 80 A A H X5S+ 0 0 0 -4,-1.7 4,-1.3 4,-0.3 -2,-0.2 0.952 115.4 37.4 -61.6 -48.1 16.3 -3.4 14.6 74 81 A F H <5S+ 0 0 109 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.962 123.2 39.7 -68.2 -52.5 18.1 -6.4 13.2 75 82 A K H <5S+ 0 0 59 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.890 137.1 9.8 -70.4 -37.3 15.4 -9.1 13.9 76 83 A N H <5S- 0 0 51 -4,-2.2 27,-0.4 -5,-0.3 29,-0.3 0.484 93.5-114.3-124.3 -6.1 12.3 -7.1 13.0 77 84 A G << + 0 0 0 -4,-1.3 25,-2.6 -5,-0.8 2,-0.4 0.702 65.6 148.0 78.4 18.3 13.3 -3.9 11.3 78 85 A I E +D 101 0A 2 -6,-1.6 -1,-0.3 23,-0.2 2,-0.3 -0.720 15.6 157.2 -88.3 137.2 11.9 -1.9 14.2 79 86 A T E -D 100 0A 9 21,-2.3 21,-2.5 -2,-0.4 2,-0.7 -0.903 48.7 -91.3-146.1 177.4 13.5 1.4 15.3 80 87 A C E > -D 99 0A 1 -2,-0.3 3,-1.7 19,-0.2 19,-0.2 -0.864 34.5-153.3 -92.8 115.6 12.9 4.7 17.1 81 88 A L T 3 S+ 0 0 5 17,-2.4 135,-0.2 -2,-0.7 -1,-0.1 0.836 91.5 42.5 -64.3 -38.1 11.8 7.1 14.4 82 89 A N T 3 S- 0 0 8 16,-0.4 -1,-0.3 133,-0.1 4,-0.1 0.012 98.2-167.1 -95.2 26.4 13.0 10.3 16.1 83 90 A T < + 0 0 5 -3,-1.7 133,-0.2 1,-0.2 -16,-0.1 -0.296 68.1 33.8 -63.9 144.2 16.3 8.7 17.2 84 91 A P S S- 0 0 0 0, 0.0 -17,-0.2 0, 0.0 -1,-0.2 0.577 90.7-156.8 -77.7 129.5 18.2 9.9 19.1 85 92 A G E -G 66 0B 5 -19,-2.3 -19,-2.4 118,-0.1 2,-0.6 -0.470 9.2-137.2 -74.4 140.6 15.2 11.3 21.0 86 93 A T E -G 65 0B 1 118,-0.2 2,-0.5 -21,-0.2 -21,-0.2 -0.869 21.2-178.6-105.6 120.8 16.1 14.3 23.2 87 94 A I E -G 64 0B 4 -23,-2.8 -23,-2.6 -2,-0.6 320,-0.2 -0.981 16.0-161.5-114.7 121.9 14.7 14.6 26.7 88 95 A D > - 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