==== 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 10-MAR-04 1SNF . 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 . 396 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16493.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 61.9 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 . 109 27.5 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 . 22 5.6 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 . 0 0 9 5 4 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 ANTIPARALLEL BRIDGES PER LADDER . 3 6 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 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 0 150 0, 0.0 253,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 4.2 12.5 7.0 -22.8 2 3 A T - 0 0 26 1,-0.0 253,-2.3 51,-0.0 2,-0.3 -0.411 360.0-138.3 -76.6 158.7 15.3 4.8 -21.7 3 4 A T E -a 255 0A 80 251,-0.2 2,-0.4 -2,-0.1 253,-0.2 -0.861 6.3-152.2-114.1 160.7 15.8 1.4 -23.1 4 5 A L E -a 256 0A 1 251,-2.4 253,-2.5 -2,-0.3 2,-0.3 -0.951 11.5-141.3-133.4 108.8 16.7 -1.7 -21.3 5 6 A A E -aB 257 51A 16 46,-0.5 46,-2.0 -2,-0.4 2,-0.4 -0.582 27.8-176.4 -66.4 129.5 18.5 -4.5 -23.1 6 7 A I E -aB 258 50A 1 251,-1.9 253,-2.1 -2,-0.3 2,-0.5 -0.993 16.8-153.8-133.4 137.2 17.2 -7.9 -21.9 7 8 A V E - B 0 49A 11 42,-3.0 42,-1.7 -2,-0.4 2,-1.2 -0.944 14.3-139.4-107.2 133.9 18.2 -11.5 -22.7 8 9 A R E + B 0 48A 75 251,-0.5 40,-0.2 -2,-0.5 39,-0.1 -0.743 23.4 175.0 -88.4 91.9 15.8 -14.4 -22.5 9 10 A L S S+ 0 0 89 38,-1.3 39,-0.2 -2,-1.2 -1,-0.2 0.858 81.6 46.9 -60.4 -39.9 18.0 -17.1 -20.9 10 11 A D S > S- 0 0 33 37,-2.0 3,-1.1 -3,-0.2 -1,-0.2 -0.934 75.4-168.9-102.5 106.0 14.8 -19.2 -20.8 11 12 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.666 78.2 69.1 -72.5 -15.4 13.2 -18.9 -24.3 12 13 A G T 3 S+ 0 0 59 2,-0.1 35,-0.0 19,-0.0 -4,-0.0 0.225 85.9 80.7 -86.6 11.6 9.9 -20.6 -23.2 13 14 A L S < S- 0 0 8 -3,-1.1 18,-0.0 34,-0.1 2,-0.0 -0.894 89.0-103.2-111.7 148.3 8.8 -17.7 -20.9 14 15 A P - 0 0 64 0, 0.0 15,-0.2 0, 0.0 3,-0.1 -0.374 40.7-103.0 -61.2 147.6 7.2 -14.5 -22.1 15 16 A L - 0 0 46 1,-0.1 13,-0.0 -4,-0.1 33,-0.0 -0.602 47.3-100.6 -67.9 134.7 9.3 -11.4 -22.3 16 17 A P - 0 0 3 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.288 50.3-172.4 -50.2 144.9 8.5 -9.2 -19.3 17 18 A S - 0 0 68 10,-0.3 10,-1.1 -3,-0.1 2,-0.7 -0.964 30.6-109.3-146.0 158.0 6.2 -6.4 -20.3 18 19 A R - 0 0 51 -2,-0.3 8,-0.1 8,-0.2 3,-0.1 -0.819 25.1-155.1 -93.8 116.9 4.7 -3.3 -18.9 19 20 A A S S+ 0 0 68 -2,-0.7 2,-0.3 6,-0.4 -1,-0.2 0.848 77.3 14.8 -65.4 -41.2 1.0 -3.9 -18.3 20 21 A H S > S- 0 0 126 1,-0.0 3,-2.3 0, 0.0 -1,-0.1 -0.983 89.0-104.5-136.2 145.6 -0.1 -0.2 -18.5 21 22 A D T 3 S+ 0 0 142 -2,-0.3 -3,-0.0 1,-0.3 -2,-0.0 0.591 114.9 32.8 -45.5 -40.5 1.9 2.8 -19.8 22 23 A G T 3 S+ 0 0 9 165,-0.0 194,-0.7 166,-0.0 -1,-0.3 0.317 83.4 132.3-100.1 4.2 2.9 4.5 -16.6 23 24 A D < - 0 0 21 -3,-2.3 167,-0.1 192,-0.2 192,-0.1 -0.320 57.1-134.7 -56.0 135.4 3.2 1.3 -14.4 24 25 A A S S+ 0 0 0 167,-0.1 91,-0.4 229,-0.1 2,-0.2 0.838 76.2 32.7 -64.6 -38.6 6.5 1.4 -12.5 25 26 A G - 0 0 6 89,-0.1 2,-0.4 228,-0.1 -6,-0.4 -0.706 64.0-132.9-119.6 171.2 7.6 -2.2 -13.1 26 27 A V E -C 113 0B 2 87,-1.6 87,-2.6 -2,-0.2 2,-0.2 -0.932 40.7-113.9-109.6 139.9 7.6 -5.0 -15.6 27 28 A D E -C 112 0B 26 -10,-1.1 2,-0.3 -2,-0.4 -10,-0.3 -0.586 24.5-145.5 -79.9 143.0 6.6 -8.4 -14.0 28 29 A L E -C 111 0B 0 83,-2.3 82,-2.5 -2,-0.2 83,-1.0 -0.783 14.3-137.1-107.2 150.1 9.3 -11.2 -13.9 29 30 A Y E -C 109 0B 22 17,-0.5 2,-0.5 -2,-0.3 80,-0.2 -0.693 15.0-112.7-107.6 155.3 8.3 -14.8 -14.3 30 31 A S - 0 0 0 78,-2.2 77,-2.4 75,-0.4 16,-0.2 -0.763 15.1-162.4 -81.2 132.2 9.4 -17.9 -12.5 31 32 A A S S+ 0 0 7 14,-2.9 2,-0.3 -2,-0.5 75,-0.2 0.496 71.8 59.6 -78.1 -3.9 11.4 -20.3 -14.6 32 33 A E S S- 0 0 46 13,-0.4 2,-0.6 73,-0.2 75,-0.1 -0.898 74.3-127.1-134.7 153.2 10.7 -23.0 -12.0 33 34 A D + 0 0 108 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.921 43.1 162.2 -90.2 119.2 8.2 -25.0 -10.1 34 35 A V E -F 104 0C 36 70,-1.7 70,-3.5 -2,-0.6 2,-0.5 -0.987 31.2-152.6-138.1 143.5 8.8 -24.8 -6.3 35 36 A E E -F 103 0C 126 -2,-0.3 2,-0.6 68,-0.2 68,-0.2 -0.976 16.5-155.7-110.2 125.5 6.7 -25.4 -3.2 36 37 A L E -F 102 0C 6 66,-2.9 66,-2.3 -2,-0.5 3,-0.1 -0.945 8.7-145.1-107.3 115.1 7.8 -23.3 -0.2 37 38 A A > - 0 0 47 -2,-0.6 3,-2.2 64,-0.2 58,-0.3 -0.345 48.3 -67.3 -73.6 157.4 6.9 -24.8 3.1 38 39 A P T 3 S+ 0 0 46 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.201 122.4 7.3 -54.3 126.3 5.9 -22.2 5.7 39 40 A G T 3 S+ 0 0 23 56,-2.3 2,-0.1 58,-0.3 57,-0.1 0.310 104.1 122.3 86.5 -6.2 8.9 -20.0 6.8 40 41 A R < - 0 0 143 -3,-2.2 55,-2.6 326,-0.1 -1,-0.3 -0.441 45.0-155.5 -92.6 154.7 11.1 -21.5 4.1 41 42 A R E -G 94 0D 44 53,-0.2 2,-0.3 -2,-0.1 53,-0.3 -0.788 7.9-171.0-122.0 171.9 12.9 -19.6 1.3 42 43 A A E -G 93 0D 25 51,-2.4 51,-1.3 -2,-0.3 2,-0.7 -0.973 27.6-124.6-160.4 148.9 14.3 -20.4 -2.2 43 44 A L E -G 92 0D 74 -2,-0.3 2,-0.5 49,-0.2 49,-0.2 -0.917 37.7-161.6 -97.1 109.2 16.4 -18.7 -4.9 44 45 A V E -G 91 0D 1 47,-3.1 47,-2.5 -2,-0.7 2,-0.1 -0.847 12.7-132.0-104.4 121.3 14.2 -18.7 -8.0 45 46 A R E -G 90 0D 106 -2,-0.5 -14,-2.9 45,-0.2 -13,-0.4 -0.448 11.8-165.3 -65.9 138.9 15.5 -18.2 -11.5 46 47 A T - 0 0 1 43,-1.9 -17,-0.5 2,-0.3 -1,-0.1 0.508 34.8-123.2-100.8 -8.8 13.5 -15.8 -13.7 47 48 A G S S+ 0 0 0 42,-0.3 -37,-2.0 1,-0.2 -38,-1.3 0.562 76.5 94.4 81.5 7.6 15.0 -16.8 -17.0 48 49 A V E -B 8 0A 5 41,-0.4 41,-2.6 -40,-0.2 2,-0.3 -0.936 48.5-167.4-133.8 155.8 16.2 -13.3 -17.9 49 50 A A E -B 7 0A 2 -42,-1.7 -42,-3.0 -2,-0.3 2,-0.3 -0.964 16.6-167.6-131.6 149.2 19.3 -11.1 -17.7 50 51 A V E -B 6 0A 1 37,-0.5 2,-0.6 -2,-0.3 -44,-0.2 -0.894 25.2-131.8-135.7 162.7 19.4 -7.3 -18.2 51 52 A A E -B 5 0A 9 -46,-2.0 -46,-0.5 -2,-0.3 32,-0.1 -0.829 25.1-157.0-113.5 89.4 21.9 -4.5 -18.7 52 53 A V - 0 0 3 -2,-0.6 3,-0.1 33,-0.4 4,-0.1 -0.490 30.3-109.8 -62.2 124.1 20.8 -1.7 -16.3 53 54 A P > - 0 0 37 0, 0.0 3,-2.1 0, 0.0 2,-0.1 -0.218 34.6 -92.5 -60.7 151.9 22.3 1.5 -17.8 54 55 A F T 3 S+ 0 0 148 1,-0.3 3,-0.1 29,-0.1 238,-0.1 -0.402 117.8 32.9 -56.8 134.4 25.1 3.3 -16.1 55 56 A G T 3 S+ 0 0 16 1,-0.4 63,-2.3 236,-0.3 -1,-0.3 0.334 112.3 83.5 93.6 -5.2 23.7 5.9 -13.7 56 57 A M E < -D 117 0B 10 -3,-2.1 27,-0.5 61,-0.3 -1,-0.4 -0.672 60.5-150.1-126.5 172.0 20.7 3.6 -13.0 57 58 A V E -D 116 0B 0 59,-2.5 59,-2.1 -2,-0.2 2,-0.4 -0.993 13.6-134.5-140.8 140.6 19.8 0.8 -10.8 58 59 A G E -DE 115 81B 0 23,-2.5 23,-3.0 -2,-0.3 2,-0.4 -0.817 22.3-161.1 -94.0 143.1 17.3 -2.1 -11.3 59 60 A L E -DE 114 80B 5 55,-3.2 55,-2.5 -2,-0.4 2,-0.6 -0.985 8.6-150.8-133.2 131.0 15.1 -2.9 -8.3 60 61 A V E -DE 113 79B 5 19,-2.0 19,-2.2 -2,-0.4 53,-0.2 -0.921 22.8-178.3-107.6 116.0 13.2 -6.1 -7.7 61 62 A H E -D 112 0B 4 51,-2.8 51,-2.3 -2,-0.6 149,-0.1 -0.812 26.4-108.3-114.8 153.7 10.0 -5.7 -5.7 62 63 A P - 0 0 4 0, 0.0 2,-0.4 0, 0.0 151,-0.2 -0.307 33.7-109.3 -74.6 162.2 7.4 -8.0 -4.5 63 64 A R > - 0 0 74 47,-0.4 4,-1.1 1,-0.1 9,-0.1 -0.763 21.5-143.7 -89.5 140.7 4.0 -8.3 -5.9 64 65 A S H > S+ 0 0 70 -2,-0.4 4,-2.0 2,-0.2 5,-0.2 0.856 92.6 54.3 -79.1 -39.2 1.3 -6.9 -3.6 65 66 A G H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.949 113.6 42.5 -58.5 -54.6 -1.6 -9.4 -4.4 66 67 A L H > S+ 0 0 31 1,-0.2 4,-1.6 2,-0.2 6,-1.6 0.767 107.3 63.1 -63.5 -31.5 0.6 -12.4 -3.6 67 68 A A H X S+ 0 0 0 -4,-1.1 4,-1.2 4,-0.2 -1,-0.2 0.960 115.7 29.0 -58.2 -53.6 2.0 -10.7 -0.6 68 69 A T H < S+ 0 0 40 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.924 117.7 53.3 -70.7 -47.0 -1.4 -10.5 1.1 69 70 A R H < S+ 0 0 170 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.906 134.8 1.8 -66.6 -35.8 -3.2 -13.5 -0.2 70 71 A V H < S- 0 0 44 -4,-1.6 27,-0.3 -5,-0.2 -1,-0.2 0.452 95.0-107.4-132.0 -2.7 -0.4 -16.0 0.8 71 72 A G < + 0 0 0 -4,-1.2 25,-2.8 -5,-0.5 2,-0.4 0.760 56.2 163.0 74.5 26.8 2.4 -14.2 2.6 72 73 A L E +H 95 0D 9 -6,-1.6 -1,-0.2 23,-0.2 2,-0.2 -0.616 11.6 159.5 -79.8 131.1 4.9 -14.5 -0.3 73 74 A S E -H 94 0D 13 21,-2.4 21,-1.6 -2,-0.4 2,-0.4 -0.740 40.2-114.3-136.9-176.5 7.8 -12.1 0.2 74 75 A I E > -H 93 0D 6 134,-0.4 3,-1.4 19,-0.2 19,-0.2 -0.996 16.0-148.3-129.7 125.3 11.4 -11.4 -0.9 75 76 A V T 3 S+ 0 0 2 17,-2.5 268,-0.4 -2,-0.4 -1,-0.1 0.838 99.1 36.8 -67.7 -38.7 14.1 -11.7 1.7 76 77 A N T 3 S- 0 0 14 16,-0.3 -1,-0.3 266,-0.1 -16,-0.1 0.132 96.6-170.6-100.1 18.1 16.4 -9.0 0.2 77 78 A S S < S+ 0 0 8 -3,-1.4 266,-0.2 15,-0.2 -16,-0.1 -0.264 70.6 41.7 -52.0 131.6 13.6 -6.8 -0.9 78 79 A P S S- 0 0 3 0, 0.0 -17,-0.2 0, 0.0 -1,-0.2 0.493 93.4-147.8 -82.3 128.0 14.1 -4.5 -2.7 79 80 A G E -E 60 0B 4 -19,-2.2 -19,-2.0 -2,-0.1 2,-0.5 -0.412 12.9-137.5 -61.1 133.0 16.6 -6.6 -4.7 80 81 A T E -E 59 0B 21 251,-0.2 2,-0.6 -21,-0.2 -21,-0.2 -0.859 17.1-169.2-104.9 118.7 19.4 -4.4 -6.1 81 82 A I E -E 58 0B 18 -23,-3.0 -23,-2.5 -2,-0.5 2,-0.1 -0.916 17.5-145.1-111.0 105.0 20.5 -5.0 -9.7 82 83 A D > - 0 0 39 -2,-0.6 3,-1.9 -25,-0.2 -30,-0.4 -0.355 20.1-114.7 -75.0 153.0 23.7 -3.1 -10.4 83 84 A A T 3 S+ 0 0 8 208,-0.9 -29,-0.1 -27,-0.5 -1,-0.1 0.760 114.9 49.7 -55.2 -32.1 24.5 -1.5 -13.7 84 85 A G T 3 S+ 0 0 57 -33,-0.1 2,-0.3 -31,-0.1 -1,-0.3 0.466 83.1 115.2 -92.0 -0.5 27.4 -3.9 -14.3 85 86 A Y < + 0 0 93 -3,-1.9 -33,-0.4 1,-0.1 -35,-0.2 -0.523 28.6 166.4 -72.9 127.0 25.5 -7.1 -13.6 86 87 A R + 0 0 76 -2,-0.3 -1,-0.1 -35,-0.1 176,-0.1 0.306 44.1 102.6-123.9 6.1 25.1 -9.5 -16.5 87 88 A G S S- 0 0 27 1,-0.2 -37,-0.5 -38,-0.1 2,-0.2 -0.148 83.3 -70.9 -79.7 176.9 24.0 -12.6 -14.7 88 89 A E - 0 0 38 -39,-0.2 2,-0.5 1,-0.1 -39,-0.2 -0.483 46.8-116.6 -66.7 132.8 20.6 -14.1 -14.4 89 90 A I - 0 0 0 -41,-2.6 -43,-1.9 -2,-0.2 -41,-0.4 -0.696 37.7-173.7 -72.0 120.9 18.0 -12.2 -12.2 90 91 A K E -G 45 0D 102 -2,-0.5 2,-0.5 -45,-0.2 -45,-0.2 -0.939 13.9-144.0-119.3 139.6 17.2 -14.6 -9.3 91 92 A V E -G 44 0D 1 -47,-2.5 -47,-3.1 -2,-0.4 2,-1.4 -0.933 7.0-143.1-112.9 127.2 14.5 -13.8 -6.7 92 93 A A E -G 43 0D 2 -2,-0.5 -17,-2.5 -49,-0.2 -16,-0.3 -0.660 30.2-170.9 -89.8 81.6 14.9 -14.8 -3.0 93 94 A L E -GH 42 74D 1 -2,-1.4 -51,-2.4 -51,-1.3 2,-0.3 -0.458 6.9-173.5 -75.9 150.1 11.3 -15.8 -2.3 94 95 A I E -GH 41 73D 2 -21,-1.6 -21,-2.4 -53,-0.3 2,-1.0 -0.995 24.2-134.9-149.1 133.7 10.2 -16.6 1.3 95 96 A N E - 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