==== 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 09-MAR-04 1SMC . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.R.SAWAYA,S.CHAN,B.SEGELKE,T.LEKIN,H.KRUPKA,U.S.CHO,M.-Y.KI . 397 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16365.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 28.2 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 . 53 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 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 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 . 1 0 9 6 2 4 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 . 3 4 2 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 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 3 A T 0 0 75 0, 0.0 254,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 141.4 15.4 4.9 -21.8 2 4 A T E -a 255 0A 82 252,-0.2 2,-0.4 254,-0.0 254,-0.2 -0.689 360.0-153.6-100.5 152.4 15.8 1.4 -23.3 3 5 A L E -a 256 0A 0 252,-2.1 254,-2.7 -2,-0.3 2,-0.2 -0.947 12.2-141.5-123.7 108.6 16.7 -1.8 -21.4 4 6 A A E -aB 257 50A 16 46,-0.5 46,-1.9 -2,-0.4 2,-0.4 -0.536 27.0-173.6 -62.3 132.5 18.5 -4.5 -23.3 5 7 A I E -aB 258 49A 1 252,-2.2 254,-2.3 -2,-0.2 2,-0.5 -0.996 18.2-156.6-139.8 132.9 17.2 -7.9 -22.1 6 8 A V E - B 0 48A 11 42,-3.0 42,-2.1 -2,-0.4 2,-1.3 -0.961 13.7-144.8-107.1 123.2 18.3 -11.5 -22.8 7 9 A R + 0 0 74 -2,-0.5 40,-0.2 252,-0.4 39,-0.1 -0.733 20.3 178.4 -82.9 87.6 15.7 -14.2 -22.4 8 10 A L S S+ 0 0 91 -2,-1.3 39,-0.2 38,-0.5 -1,-0.2 0.869 81.8 48.0 -57.1 -37.6 18.1 -16.9 -21.2 9 11 A D S > S- 0 0 39 37,-2.4 3,-1.2 -3,-0.2 -1,-0.2 -0.905 73.7-171.3-103.3 102.2 15.0 -19.1 -20.9 10 12 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.649 75.6 75.8 -73.9 -10.6 13.1 -18.7 -24.3 11 13 A G T 3 S+ 0 0 57 2,-0.1 35,-0.0 19,-0.0 -2,-0.0 0.470 85.3 75.0 -74.6 -2.4 10.0 -20.6 -23.0 12 14 A L S < S- 0 0 9 -3,-1.2 18,-0.0 34,-0.1 33,-0.0 -0.790 89.4-102.5-109.5 154.3 8.8 -17.6 -20.9 13 15 A P - 0 0 67 0, 0.0 15,-0.2 0, 0.0 -1,-0.1 -0.336 43.5 -98.1 -67.5 154.6 7.1 -14.4 -22.1 14 16 A L - 0 0 51 1,-0.1 33,-0.0 -4,-0.1 -7,-0.0 -0.545 50.2 -99.4 -61.7 129.7 9.2 -11.2 -22.3 15 17 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.344 52.0-169.4 -51.5 140.7 8.6 -9.1 -19.1 16 18 A S - 0 0 69 10,-0.3 10,-1.6 -3,-0.1 2,-0.7 -0.955 30.0-117.6-140.6 153.5 6.1 -6.4 -19.9 17 19 A R - 0 0 55 -2,-0.3 8,-0.2 8,-0.2 3,-0.1 -0.863 26.3-156.2 -89.3 114.5 4.6 -3.3 -18.4 18 20 A A S S+ 0 0 67 -2,-0.7 2,-0.3 6,-0.4 -1,-0.2 0.914 72.9 20.6 -64.6 -47.5 0.9 -4.1 -17.9 19 21 A H S > S- 0 0 122 1,-0.0 3,-2.0 0, 0.0 -1,-0.1 -0.919 92.9 -97.1-121.3 152.7 -0.4 -0.4 -17.9 20 22 A D T 3 S+ 0 0 146 -2,-0.3 197,-0.2 1,-0.3 3,-0.1 -0.354 114.2 23.8 -59.7 147.1 1.2 2.7 -19.2 21 23 A G T 3 S+ 0 0 2 1,-0.3 195,-0.9 195,-0.1 -1,-0.3 0.254 84.5 143.3 73.2 -15.3 2.9 4.5 -16.3 22 24 A D < - 0 0 23 -3,-2.0 -1,-0.3 193,-0.2 168,-0.1 -0.382 49.2-140.3 -51.7 130.7 3.2 1.2 -14.2 23 25 A A S S+ 0 0 0 -3,-0.1 91,-0.5 -2,-0.1 2,-0.3 0.838 74.8 40.9 -63.4 -39.1 6.6 1.4 -12.4 24 26 A G - 0 0 5 89,-0.1 2,-0.4 229,-0.1 -6,-0.4 -0.751 64.8-138.3-116.5 156.1 7.6 -2.2 -12.9 25 27 A V E -C 112 0B 3 87,-1.6 87,-2.9 -2,-0.3 2,-0.3 -0.907 40.4-109.4-103.9 143.9 7.6 -5.0 -15.5 26 28 A D E -C 111 0B 32 -10,-1.6 2,-0.4 -2,-0.4 -10,-0.3 -0.587 25.8-147.0 -80.2 135.8 6.7 -8.4 -14.1 27 29 A L E -C 110 0B 1 83,-2.4 82,-2.3 -2,-0.3 83,-1.1 -0.832 14.1-139.9 -98.0 141.7 9.4 -11.1 -13.8 28 30 A Y E -C 108 0B 33 17,-0.5 2,-0.5 -2,-0.4 80,-0.2 -0.615 13.6-115.5 -98.7 151.9 8.5 -14.8 -14.3 29 31 A S - 0 0 0 78,-2.1 77,-2.8 75,-0.4 16,-0.2 -0.778 13.1-161.5 -81.1 130.3 9.6 -17.9 -12.5 30 32 A A S S+ 0 0 6 14,-2.8 2,-0.3 -2,-0.5 75,-0.2 0.580 72.3 56.4 -80.2 -5.9 11.6 -20.3 -14.7 31 33 A E S S- 0 0 46 13,-0.4 2,-0.6 73,-0.2 76,-0.2 -0.903 74.8-124.2-138.8 152.1 10.9 -23.0 -12.1 32 34 A D + 0 0 109 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.833 45.2 159.9 -84.1 122.6 8.3 -25.0 -10.2 33 35 A V E -G 103 0C 36 70,-2.6 70,-3.1 -2,-0.6 2,-0.5 -0.986 30.1-150.6-147.4 143.4 9.1 -24.7 -6.5 34 36 A E E -G 102 0C 123 -2,-0.3 2,-0.7 68,-0.2 68,-0.2 -0.960 12.0-155.8-114.3 125.9 7.1 -25.2 -3.2 35 37 A L E -G 101 0C 5 66,-2.8 66,-1.9 -2,-0.5 3,-0.1 -0.888 7.2-148.8-107.0 112.5 8.0 -23.2 -0.2 36 38 A A > - 0 0 46 -2,-0.7 3,-2.4 64,-0.2 58,-0.3 -0.303 49.6 -64.8 -62.8 159.9 7.1 -24.6 3.1 37 39 A P T 3 S+ 0 0 45 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.227 124.1 5.9 -49.6 126.7 6.2 -22.1 5.9 38 40 A G T 3 S+ 0 0 25 56,-2.2 2,-0.2 58,-0.4 57,-0.1 0.328 104.1 122.1 84.7 -7.8 9.3 -19.9 6.8 39 41 A R < - 0 0 132 -3,-2.4 55,-2.2 329,-0.1 -1,-0.3 -0.521 43.6-158.3 -94.3 156.1 11.4 -21.4 4.0 40 42 A R E -H 93 0D 54 53,-0.2 2,-0.3 -2,-0.2 53,-0.2 -0.832 6.9-168.5-125.5 164.0 13.1 -19.6 1.2 41 43 A A E -H 92 0D 23 51,-2.1 51,-1.3 -2,-0.3 2,-0.7 -0.977 26.2-126.8-147.9 153.6 14.5 -20.3 -2.3 42 44 A L E -H 91 0D 75 -2,-0.3 2,-0.5 49,-0.2 49,-0.2 -0.931 38.3-161.1 -99.3 113.2 16.6 -18.5 -4.9 43 45 A V E -H 90 0D 0 47,-3.3 47,-2.2 -2,-0.7 2,-0.1 -0.841 12.8-130.6-108.3 128.6 14.4 -18.6 -8.0 44 46 A R E -H 89 0D 102 -2,-0.5 -14,-2.8 45,-0.2 -13,-0.4 -0.442 11.0-164.8 -72.5 140.7 15.6 -18.1 -11.6 45 47 A T - 0 0 2 43,-1.8 -17,-0.5 2,-0.3 -1,-0.1 0.486 34.9-124.2-102.1 -9.2 13.7 -15.6 -13.7 46 48 A G S S+ 0 0 0 42,-0.3 -37,-2.4 1,-0.2 -38,-0.5 0.594 76.4 95.0 74.2 12.5 15.1 -16.7 -17.0 47 49 A V - 0 0 6 41,-0.4 41,-2.7 -40,-0.2 2,-0.3 -0.951 49.6-166.0-133.4 156.1 16.3 -13.2 -17.9 48 50 A A E -B 6 0A 2 -42,-2.1 -42,-3.0 -2,-0.3 2,-0.3 -0.972 16.6-166.7-133.0 148.2 19.3 -11.0 -17.8 49 51 A V E -B 5 0A 0 37,-0.5 2,-0.5 -2,-0.3 -44,-0.2 -0.861 24.4-133.4-132.0 164.2 19.4 -7.2 -18.3 50 52 A A E -B 4 0A 9 -46,-1.9 -46,-0.5 -2,-0.3 32,-0.1 -0.757 23.5-161.4-121.5 88.1 21.8 -4.3 -18.9 51 53 A V - 0 0 2 -2,-0.5 3,-0.1 30,-0.4 4,-0.1 -0.490 31.8-108.2 -63.4 124.1 20.8 -1.6 -16.5 52 54 A P > - 0 0 38 0, 0.0 3,-2.0 0, 0.0 30,-0.1 -0.218 35.0 -93.3 -60.1 151.2 22.3 1.6 -17.9 53 55 A F T 3 S+ 0 0 145 1,-0.3 3,-0.1 29,-0.1 241,-0.1 -0.392 118.7 33.9 -56.3 136.6 25.3 3.3 -16.2 54 56 A G T 3 S+ 0 0 20 1,-0.4 63,-2.7 239,-0.2 -1,-0.3 0.290 112.2 85.7 90.6 -12.3 23.9 6.0 -13.7 55 57 A M E < -D 116 0B 7 -3,-2.0 27,-0.5 61,-0.3 -1,-0.4 -0.651 60.0-153.2-115.8 171.9 20.9 3.7 -13.1 56 58 A V E -DE 115 81B 0 59,-2.2 59,-2.3 -2,-0.2 2,-0.4 -0.983 14.1-134.1-141.6 141.6 19.9 0.7 -10.9 57 59 A G E -DE 114 80B 0 23,-2.7 23,-3.0 -2,-0.3 2,-0.4 -0.792 22.1-158.6 -90.5 140.9 17.4 -2.1 -11.3 58 60 A L E -DE 113 79B 7 55,-2.7 55,-2.7 -2,-0.4 2,-0.7 -0.990 8.2-151.3-129.7 124.9 15.1 -2.8 -8.3 59 61 A V E -DE 112 78B 4 19,-2.4 19,-2.2 -2,-0.4 53,-0.2 -0.878 22.7-178.4 -95.3 113.5 13.3 -6.1 -7.6 60 62 A H E -D 111 0B 3 51,-2.8 51,-2.5 -2,-0.7 150,-0.1 -0.834 26.9-109.6-110.7 148.6 10.1 -5.5 -5.7 61 63 A P - 0 0 4 0, 0.0 2,-0.4 0, 0.0 152,-0.3 -0.340 34.4-108.1 -66.7 153.4 7.6 -8.0 -4.4 62 64 A R > - 0 0 62 47,-0.4 4,-1.0 1,-0.1 9,-0.1 -0.729 22.3-143.7 -79.0 135.0 4.1 -8.3 -5.9 63 65 A S H > S+ 0 0 75 -2,-0.4 4,-1.9 2,-0.2 5,-0.2 0.835 93.2 55.8 -73.4 -35.6 1.5 -6.9 -3.5 64 66 A G H > S+ 0 0 29 1,-0.2 4,-2.9 2,-0.2 3,-0.3 0.965 112.5 40.8 -60.9 -54.9 -1.3 -9.3 -4.2 65 67 A L H >>S+ 0 0 29 1,-0.2 4,-1.8 2,-0.2 6,-1.7 0.748 109.1 63.2 -67.0 -28.6 0.7 -12.4 -3.4 66 68 A A H X5S+ 0 0 0 -4,-1.0 4,-0.9 4,-0.2 -1,-0.2 0.924 114.4 29.8 -64.9 -47.4 2.2 -10.7 -0.5 67 69 A T H <5S+ 0 0 38 -4,-1.9 -2,-0.2 -3,-0.3 -1,-0.2 0.879 120.3 51.0 -77.3 -44.7 -1.1 -10.3 1.3 68 70 A R H <5S+ 0 0 163 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.893 134.8 3.2 -67.7 -37.3 -2.9 -13.4 0.0 69 71 A V H <5S- 0 0 44 -4,-1.8 27,-0.3 -5,-0.2 -3,-0.2 0.411 96.5-109.4-132.8 -2.2 -0.1 -15.9 0.8 70 72 A G << + 0 0 0 -4,-0.9 25,-2.7 -5,-0.5 2,-0.4 0.719 54.8 165.3 76.7 25.2 2.6 -14.1 2.6 71 73 A L E +I 94 0D 8 -6,-1.7 -1,-0.3 23,-0.2 2,-0.2 -0.598 8.4 161.2 -74.8 130.8 5.1 -14.3 -0.2 72 74 A S E -I 93 0D 13 21,-2.6 21,-2.3 -2,-0.4 2,-0.4 -0.746 39.5-113.8-137.5-177.2 8.1 -11.9 0.2 73 75 A I E > -I 92 0D 4 135,-0.4 3,-1.8 19,-0.2 19,-0.2 -0.994 17.6-147.0-129.7 118.4 11.6 -11.3 -1.0 74 76 A V T 3 S+ 0 0 2 17,-2.2 271,-0.4 -2,-0.4 -1,-0.1 0.872 99.6 36.1 -58.9 -42.3 14.4 -11.7 1.6 75 77 A N T 3 S- 0 0 17 16,-0.3 -1,-0.3 269,-0.1 4,-0.1 0.066 98.1-167.3 -98.5 22.0 16.7 -9.0 0.1 76 78 A S S < S+ 0 0 7 -3,-1.8 269,-0.2 15,-0.2 -16,-0.1 -0.334 70.9 38.8 -60.6 135.0 13.8 -6.7 -0.9 77 79 A P S S- 0 0 3 0, 0.0 2,-0.2 0, 0.0 -17,-0.2 0.549 93.7-148.1 -78.2 128.9 14.3 -4.3 -2.7 78 80 A G E -E 59 0B 3 -19,-2.2 -19,-2.4 -2,-0.1 2,-0.6 -0.515 11.3-136.5 -64.0 134.4 16.8 -6.5 -4.7 79 81 A T E -E 58 0B 21 254,-0.2 2,-0.6 -2,-0.2 -21,-0.2 -0.865 17.1-169.2-104.3 115.8 19.5 -4.3 -6.2 80 82 A I E -E 57 0B 15 -23,-3.0 -23,-2.7 -2,-0.6 2,-0.1 -0.920 18.1-145.0-105.3 112.1 20.6 -4.9 -9.8 81 83 A D E > -E 56 0B 14 -2,-0.6 3,-1.8 -25,-0.2 -30,-0.4 -0.443 19.9-115.6 -83.5 152.6 23.8 -3.1 -10.6 82 84 A A T 3 S+ 0 0 6 211,-0.9 -29,-0.1 -27,-0.5 -1,-0.1 0.768 114.7 51.0 -50.4 -35.7 24.5 -1.5 -14.0 83 85 A G T 3 S+ 0 0 23 209,-0.2 2,-0.4 -33,-0.1 -1,-0.3 0.524 82.2 113.5 -85.7 -4.7 27.5 -3.9 -14.5 84 86 A Y < + 0 0 69 -3,-1.8 -33,-0.3 1,-0.1 -35,-0.2 -0.519 29.0 165.5 -74.9 123.7 25.6 -7.1 -13.8 85 87 A R + 0 0 78 -2,-0.4 -1,-0.1 -35,-0.1 177,-0.1 0.192 45.5 100.4-120.3 11.8 25.2 -9.4 -16.8 86 88 A G S S- 0 0 27 1,-0.2 -37,-0.5 -38,-0.0 2,-0.3 -0.181 85.1 -68.3 -84.3-175.1 24.1 -12.5 -15.0 87 89 A E - 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