==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-MAR-04 1SLH . 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.- . 405 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16364.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 62.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 27.9 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 . 51 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 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 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 . 0 0 7 6 5 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 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 0 143 0, 0.0 2,-0.4 0, 0.0 255,-0.2 0.000 360.0 360.0 360.0 -42.9 58.8 5.2 37.6 2 3 A T - 0 0 24 253,-0.3 255,-2.4 2,-0.0 2,-0.2 -0.805 360.0-137.6 -93.5 128.0 62.1 4.5 35.8 3 4 A T E -a 257 0A 80 -2,-0.4 2,-0.5 253,-0.2 255,-0.2 -0.576 13.0-163.8 -91.2 147.9 65.3 5.7 37.4 4 5 A L E -a 258 0A 2 253,-2.1 255,-2.4 -2,-0.2 2,-0.4 -0.995 16.7-136.1-127.1 124.0 68.1 7.3 35.4 5 6 A A E -aB 259 51A 17 46,-0.6 46,-2.1 -2,-0.5 2,-0.4 -0.682 29.8-173.8 -81.1 126.8 71.6 7.6 37.0 6 7 A I E -aB 260 50A 2 253,-2.3 255,-2.1 -2,-0.4 2,-0.5 -0.985 16.6-155.7-131.1 137.9 72.9 11.0 36.2 7 8 A V E - B 0 49A 14 42,-2.7 2,-1.4 -2,-0.4 42,-1.4 -0.941 12.7-143.8-113.1 121.5 76.3 12.6 36.9 8 9 A R E + B 0 48A 69 -2,-0.5 40,-0.2 253,-0.4 39,-0.1 -0.639 19.2 178.3 -83.1 91.9 76.7 16.3 37.2 9 10 A L S S+ 0 0 88 -2,-1.4 -1,-0.2 38,-0.7 39,-0.2 0.914 83.3 45.7 -57.9 -36.7 80.1 16.9 35.5 10 11 A D S > S- 0 0 35 37,-1.8 3,-2.1 -3,-0.2 -1,-0.3 -0.774 72.7-171.6-110.9 98.3 79.5 20.6 36.2 11 12 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.552 77.7 75.6 -65.9 -6.1 78.3 20.8 39.8 12 13 A G T 3 S+ 0 0 56 2,-0.1 35,-0.0 -3,-0.0 -3,-0.0 0.526 83.5 77.3 -83.3 -6.4 77.5 24.5 39.2 13 14 A L S < S- 0 0 8 -3,-2.1 2,-0.1 34,-0.2 18,-0.1 -0.672 89.9-104.4-101.0 155.8 74.4 23.7 37.2 14 15 A P - 0 0 65 0, 0.0 15,-0.2 0, 0.0 -2,-0.1 -0.491 44.0-100.9 -75.5 151.4 71.0 22.7 38.6 15 16 A L - 0 0 48 -2,-0.1 33,-0.0 1,-0.1 243,-0.0 -0.523 47.2-100.5 -70.1 130.7 70.2 19.0 38.2 16 17 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 242,-0.1 -0.235 51.6-173.4 -53.9 141.9 67.8 18.5 35.3 17 18 A S - 0 0 60 10,-0.4 10,-0.9 -3,-0.1 2,-0.6 -0.923 29.6-112.2-139.9 163.2 64.1 18.1 36.4 18 19 A R - 0 0 54 -2,-0.3 8,-0.1 8,-0.2 3,-0.0 -0.852 21.1-153.8 -97.6 123.3 60.6 17.3 35.3 19 20 A A S S+ 0 0 67 -2,-0.6 2,-0.3 6,-0.4 -1,-0.1 0.852 75.2 13.9 -64.0 -39.7 58.3 20.3 35.6 20 21 A H S > S- 0 0 125 1,-0.0 3,-0.9 0, 0.0 -1,-0.1 -0.931 85.3-100.2-137.2 160.1 55.0 18.3 35.9 21 22 A D T 3 S+ 0 0 136 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.785 118.3 32.9 -51.6 -41.3 54.1 14.7 36.6 22 23 A G T 3 S+ 0 0 8 167,-0.1 196,-0.6 168,-0.0 -1,-0.2 0.551 84.8 136.8 -99.3 -1.2 53.3 13.6 33.1 23 24 A D < - 0 0 14 -3,-0.9 169,-0.1 194,-0.2 194,-0.0 -0.094 55.1-133.0 -49.9 130.1 55.9 15.8 31.3 24 25 A A S S- 0 0 1 231,-0.1 91,-0.4 169,-0.1 2,-0.2 0.927 71.7 -4.3 -57.2 -52.7 57.8 14.0 28.6 25 26 A G - 0 0 5 89,-0.1 2,-0.4 230,-0.1 -6,-0.4 -0.595 66.2-102.5-133.2-167.1 61.4 15.0 29.4 26 27 A V E -C 113 0B 3 87,-2.3 87,-3.0 -2,-0.2 2,-0.3 -0.955 37.8-114.1-120.7 137.3 63.7 17.1 31.5 27 28 A D E -C 112 0B 21 -10,-0.9 -10,-0.4 -2,-0.4 2,-0.3 -0.542 26.3-143.9 -73.9 135.1 65.3 20.4 30.3 28 29 A L E -C 111 0B 0 83,-1.6 82,-1.7 -2,-0.3 83,-1.0 -0.709 13.8-136.4 -95.9 147.5 69.1 20.4 30.0 29 30 A Y E -C 109 0B 21 17,-0.4 2,-0.4 -2,-0.3 80,-0.2 -0.601 14.5-113.5-101.6 164.1 71.2 23.4 30.8 30 31 A S - 0 0 0 78,-1.4 77,-2.5 75,-0.3 16,-0.2 -0.839 14.6-162.3 -97.9 133.9 74.1 25.1 29.0 31 32 A A S S+ 0 0 6 14,-2.9 2,-0.3 -2,-0.4 75,-0.2 0.466 73.4 50.1 -91.7 -4.9 77.4 24.9 30.9 32 33 A E S S- 0 0 45 13,-0.5 2,-0.5 73,-0.1 76,-0.2 -0.867 79.4-116.4-136.9 164.0 78.8 27.7 28.7 33 34 A D + 0 0 110 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.876 44.2 166.5 -96.4 128.5 78.1 31.2 27.3 34 35 A V E -F 104 0C 29 70,-2.4 70,-2.7 -2,-0.5 2,-0.4 -0.954 25.0-154.8-142.2 154.0 77.8 31.1 23.5 35 36 A E E -F 103 0C 135 -2,-0.3 2,-0.5 68,-0.2 68,-0.2 -0.999 8.9-159.6-133.2 131.3 76.6 33.5 20.8 36 37 A L E -F 102 0C 4 66,-2.6 66,-2.4 -2,-0.4 3,-0.1 -0.946 7.7-148.3-114.1 127.2 75.4 32.3 17.4 37 38 A A > - 0 0 36 -2,-0.5 3,-2.7 64,-0.2 58,-0.3 -0.553 53.8 -62.4 -84.4 160.2 75.3 34.7 14.5 38 39 A P T 3 S+ 0 0 45 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.178 125.6 5.7 -48.4 124.6 72.5 34.1 11.9 39 40 A G T 3 S+ 0 0 24 56,-2.3 2,-0.2 58,-0.4 57,-0.1 0.402 101.7 122.7 82.1 2.0 72.9 30.6 10.4 40 41 A R < - 0 0 162 -3,-2.7 55,-2.3 55,-0.1 -1,-0.3 -0.649 43.8-152.5 -98.7 153.5 75.8 29.5 12.6 41 42 A R E -G 94 0D 56 -2,-0.2 2,-0.3 53,-0.2 53,-0.2 -0.638 8.8-171.5-115.8 175.2 76.0 26.5 14.9 42 43 A A E -G 93 0D 23 51,-2.0 51,-1.3 -2,-0.2 2,-0.7 -0.971 25.6-128.9-161.9 152.6 77.8 25.4 18.1 43 44 A L E -G 92 0D 72 -2,-0.3 2,-0.3 49,-0.2 49,-0.2 -0.905 35.5-164.4-111.5 101.1 78.3 22.2 20.1 44 45 A V E -G 91 0D 0 47,-2.9 47,-2.3 -2,-0.7 2,-0.3 -0.658 15.9-128.0 -91.5 141.3 77.4 23.2 23.7 45 46 A R E -G 90 0D 99 -2,-0.3 -14,-2.9 45,-0.2 -13,-0.5 -0.687 13.3-166.1 -85.3 137.5 78.3 21.2 26.9 46 47 A T - 0 0 2 43,-2.0 -17,-0.4 -2,-0.3 -1,-0.1 0.544 34.6-125.8 -99.7 -10.6 75.4 20.5 29.2 47 48 A G S S+ 0 0 1 42,-0.4 -37,-1.8 1,-0.2 -38,-0.7 0.745 74.3 98.1 76.1 18.7 77.5 19.4 32.1 48 49 A V E -B 8 0A 5 41,-0.4 41,-3.1 -40,-0.2 2,-0.3 -0.988 49.2-166.1-140.3 152.7 75.8 16.1 32.6 49 50 A A E -B 7 0A 2 -42,-1.4 -42,-2.7 -2,-0.3 2,-0.3 -0.989 18.4-156.6-132.3 136.7 76.3 12.5 31.6 50 51 A V E -B 6 0A 0 37,-0.5 2,-0.6 -2,-0.3 -44,-0.2 -0.790 21.4-137.9-121.2 161.4 73.6 9.8 31.9 51 52 A A E -B 5 0A 6 -46,-2.1 -46,-0.6 -2,-0.3 32,-0.1 -0.685 27.7-161.6-111.9 77.1 73.3 6.1 32.2 52 53 A V - 0 0 1 -2,-0.6 3,-0.1 33,-0.4 4,-0.1 -0.408 29.2-107.2 -60.1 125.9 70.4 5.3 29.8 53 54 A P > - 0 0 39 0, 0.0 3,-2.4 0, 0.0 30,-0.1 -0.240 36.5 -95.9 -58.1 140.5 69.0 1.9 30.6 54 55 A F T 3 S+ 0 0 139 1,-0.3 3,-0.1 29,-0.1 246,-0.1 -0.243 115.8 30.1 -52.7 137.6 69.8 -1.0 28.3 55 56 A G T 3 S+ 0 0 11 1,-0.4 63,-2.8 245,-0.2 -1,-0.3 0.355 111.9 81.8 89.9 -7.4 66.8 -1.3 25.9 56 57 A M E < -D 117 0B 12 -3,-2.4 27,-0.5 61,-0.3 -1,-0.4 -0.585 63.9-145.3-118.1-178.0 66.0 2.4 26.1 57 58 A V E -DE 116 82B 0 59,-2.0 59,-2.3 -2,-0.2 2,-0.2 -0.976 11.6-130.1-154.1 141.5 67.4 5.5 24.4 58 59 A G E -DE 115 81B 0 23,-2.8 23,-2.2 -2,-0.3 2,-0.3 -0.585 25.4-164.3 -86.2 149.1 68.0 9.2 25.3 59 60 A L E -DE 114 80B 6 55,-1.8 55,-2.6 -2,-0.2 2,-0.6 -0.933 9.9-149.8-145.7 121.4 66.6 11.8 22.9 60 61 A V E -DE 113 79B 5 19,-2.4 19,-1.8 -2,-0.3 53,-0.2 -0.793 20.5-175.1 -94.7 116.1 67.5 15.4 22.7 61 62 A H E -D 112 0B 4 51,-3.0 51,-1.9 -2,-0.6 151,-0.1 -0.800 25.6-112.7-111.5 155.0 64.8 17.7 21.6 62 63 A P - 0 0 3 0, 0.0 2,-0.5 0, 0.0 153,-0.2 -0.379 33.9-112.2 -78.2 157.2 64.7 21.4 20.8 63 64 A R > - 0 0 83 47,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.800 18.9-147.0 -90.8 130.5 62.6 23.7 23.1 64 65 A S H > S+ 0 0 69 -2,-0.5 4,-2.1 2,-0.2 5,-0.3 0.856 90.7 62.8 -70.4 -31.6 59.7 25.2 21.2 65 66 A G H >> S+ 0 0 28 1,-0.2 4,-2.9 2,-0.2 3,-0.7 0.977 112.9 34.4 -52.1 -64.9 59.6 28.5 23.0 66 67 A L H 3>>S+ 0 0 33 1,-0.2 4,-1.8 2,-0.2 6,-1.4 0.859 110.4 65.4 -55.8 -42.2 63.1 29.5 21.8 67 68 A A H 3<5S+ 0 0 0 -4,-2.0 4,-0.4 4,-0.3 -1,-0.2 0.889 115.4 29.8 -52.2 -41.2 62.5 27.8 18.5 68 69 A T H <<5S+ 0 0 41 -4,-2.1 -2,-0.2 -3,-0.7 -1,-0.2 0.927 120.6 48.7 -85.5 -52.1 59.8 30.3 17.7 69 70 A R H <5S+ 0 0 171 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.1 0.970 137.7 4.1 -53.9 -55.4 60.9 33.4 19.6 70 71 A V T <5S- 0 0 49 -4,-1.8 27,-0.4 -5,-0.2 -1,-0.2 0.360 97.8-111.2-116.1 7.8 64.5 33.4 18.2 71 72 A G < + 0 0 0 -5,-0.9 25,-2.5 -4,-0.4 -4,-0.3 0.798 54.5 169.7 68.8 28.8 64.6 30.5 15.8 72 73 A L E +H 95 0D 8 -6,-1.4 2,-0.3 23,-0.2 -1,-0.2 -0.543 7.2 161.5 -73.9 140.0 66.8 28.4 18.0 73 74 A S E -H 94 0D 12 21,-1.9 21,-2.3 -2,-0.2 2,-0.5 -0.936 39.5-113.2-152.9 174.1 67.3 24.8 16.9 74 75 A I E > -H 93 0D 6 136,-0.4 3,-1.8 -2,-0.3 19,-0.2 -0.965 19.3-145.3-121.0 119.7 69.4 21.6 17.1 75 76 A V T 3 S+ 0 0 2 17,-2.3 277,-0.4 -2,-0.5 -1,-0.1 0.836 98.4 33.3 -51.8 -44.4 71.2 20.4 14.0 76 77 A N T 3 S- 0 0 16 16,-0.2 -1,-0.3 275,-0.1 -16,-0.1 -0.140 95.5-166.5-106.8 37.9 70.8 16.7 14.6 77 78 A S S < S+ 0 0 8 -3,-1.8 275,-0.2 1,-0.2 -16,-0.1 -0.524 73.0 39.0 -71.6 136.0 67.4 16.8 16.3 78 79 A P S S- 0 0 4 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.408 91.3-155.3 -83.7 131.8 66.4 14.4 17.7 79 80 A G E -E 60 0B 4 -19,-1.8 -19,-2.4 260,-0.1 2,-0.5 -0.522 13.1-132.2 -72.7 140.3 69.9 13.8 19.0 80 81 A T E -E 59 0B 24 260,-0.3 2,-0.6 -21,-0.2 -21,-0.2 -0.779 17.1-167.2 -97.1 127.3 70.4 10.1 19.9 81 82 A I E -E 58 0B 16 -23,-2.2 -23,-2.8 -2,-0.5 2,-0.1 -0.942 18.5-143.5-114.9 107.9 71.9 9.1 23.3 82 83 A D E > -E 57 0B 27 -2,-0.6 3,-1.4 -25,-0.2 -30,-0.3 -0.466 19.0-119.7 -70.4 143.8 72.9 5.4 23.3 83 84 A A T 3 S+ 0 0 4 217,-0.6 -31,-0.1 -27,-0.5 -29,-0.1 0.792 115.3 51.7 -50.9 -38.8 72.4 3.4 26.4 84 85 A G T 3 S+ 0 0 21 -33,-0.1 2,-0.3 -31,-0.1 -1,-0.3 0.756 82.3 107.1 -75.4 -22.5 76.2 2.7 26.4 85 86 A Y < + 0 0 63 -3,-1.4 -33,-0.4 1,-0.2 -35,-0.2 -0.412 32.8 166.2 -61.1 116.6 77.2 6.4 26.1 86 87 A R + 0 0 29 190,-1.1 -1,-0.2 -2,-0.3 178,-0.1 0.183 43.5 106.5-116.3 13.9 78.7 7.5 29.4 87 88 A G S S- 0 0 10 189,-0.4 -37,-0.5 1,-0.2 2,-0.1 -0.190 83.6 -71.7 -85.1 179.1 80.2 10.7 28.0 88 89 A E - 0 0 35 -39,-0.2 2,-0.3 1,-0.1 -39,-0.2 -0.456 49.4-118.3 -72.3 145.4 79.0 14.3 28.4 89 90 A I - 0 0 1 -41,-3.1 -43,-2.0 -2,-0.1 -42,-0.4 -0.650 34.7-170.3 -81.8 139.5 75.8 15.2 26.6 90 91 A K E -G 45 0D 98 -2,-0.3 2,-0.5 -45,-0.2 -45,-0.2 -0.988 13.8-142.2-134.3 144.0 76.3 18.0 24.1 91 92 A V E -G 44 0D 1 -47,-2.3 -47,-2.9 -2,-0.4 2,-1.5 -0.912 7.4-145.5-111.3 127.8 73.8 20.0 22.1 92 93 A A E -G 43 0D 3 -2,-0.5 -17,-2.3 -49,-0.2 -49,-0.2 -0.676 30.3-171.1 -87.8 83.1 74.4 21.1 18.5 93 94 A L E -GH 42 74D 1 -2,-1.5 -51,-2.0 -51,-1.3 2,-0.3 -0.497 5.9-174.8 -78.0 148.9 72.6 24.4 18.7 94 95 A I E -GH 41 73D 2 -21,-2.3 -21,-1.9 -53,-0.2 2,-1.0 -0.997 25.6-132.0-147.1 138.8 72.0 26.4 15.5 95 96 A N E + H 0 72D 0 -55,-2.3 -56,-2.3 -58,-0.3 -23,-0.2 -0.794 24.2 177.3 -92.4 100.5 70.6 29.9 14.9 96 97 A L + 0 0 31 -25,-2.5 -1,-0.1 -2,-1.0 -25,-0.1 0.364 45.0 109.7 -87.3 8.0 68.0 29.5 12.1 97 98 A D - 0 0 31 -27,-0.4 -58,-0.4 3,-0.2 78,-0.1 -0.582 68.9-134.1 -81.9 145.2 67.0 33.1 12.2 98 99 A P S S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 77,-0.1 0.855 88.1 0.9 -68.4 -35.2 68.0 35.2 9.2 99 100 A A S S+ 0 0 80 1,-0.1 -2,-0.0 -62,-0.1 0, 0.0 0.670 103.8 83.0-130.8 -20.2 69.3 38.3 10.9 100 101 A A - 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