==== 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 08-MAR-04 1SM8 . 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.- . 397 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16172.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 63.2 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 . 106 26.7 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 0.3 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 . 60 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.8 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 . 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 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 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 2 10 2 3 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 3 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 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 0 145 0, 0.0 2,-0.1 0, 0.0 254,-0.1 0.000 360.0 360.0 360.0 47.4 11.1 7.2 -21.5 2 3 A T - 0 0 37 51,-0.0 254,-2.4 1,-0.0 2,-0.4 -0.387 360.0-125.3 -85.7 155.7 14.1 4.8 -21.5 3 4 A T E -a 256 0A 77 252,-0.3 2,-0.5 -2,-0.1 254,-0.2 -0.886 15.1-151.7-106.8 150.1 14.6 1.3 -23.2 4 5 A L E -a 257 0A 0 252,-2.4 254,-2.1 -2,-0.4 2,-0.4 -0.937 12.7-138.2-126.7 108.3 15.7 -1.7 -21.2 5 6 A A E -a 258 0A 18 46,-0.5 46,-1.5 -2,-0.5 2,-0.4 -0.477 28.5-174.1 -66.9 119.8 17.6 -4.4 -23.1 6 7 A I E -aB 259 50A 2 252,-1.6 254,-2.0 -2,-0.4 2,-0.5 -0.963 17.8-160.1-127.3 135.0 16.3 -7.8 -22.1 7 8 A V E - B 0 49A 10 42,-2.2 42,-1.9 -2,-0.4 2,-1.5 -0.936 17.6-139.3-109.8 124.6 17.5 -11.3 -22.9 8 9 A R - 0 0 72 -2,-0.5 40,-0.2 252,-0.5 5,-0.1 -0.629 19.2-178.0 -86.3 85.5 15.1 -14.2 -22.4 9 10 A L S S+ 0 0 90 -2,-1.5 39,-0.2 1,-0.3 -1,-0.2 0.806 82.8 45.7 -50.8 -30.8 17.4 -16.9 -20.9 10 11 A D S > S- 0 0 33 37,-2.1 3,-1.9 -3,-0.1 -1,-0.3 -0.837 70.6-170.6-118.7 94.0 14.3 -19.1 -21.0 11 12 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.628 79.1 76.9 -57.6 -13.1 12.5 -18.8 -24.4 12 13 A G T 3 S+ 0 0 52 -3,-0.1 -3,-0.0 2,-0.1 35,-0.0 0.449 85.6 75.3 -79.0 2.2 9.6 -20.8 -22.9 13 14 A L S < S- 0 0 8 -3,-1.9 2,-0.1 34,-0.2 18,-0.0 -0.806 87.5-104.8-115.1 155.4 8.4 -17.8 -21.0 14 15 A P - 0 0 65 0, 0.0 15,-0.2 0, 0.0 3,-0.1 -0.415 44.3-100.2 -72.4 153.7 6.5 -14.7 -22.1 15 16 A L - 0 0 48 1,-0.1 33,-0.0 -2,-0.1 242,-0.0 -0.586 47.9-100.9 -73.7 129.3 8.5 -11.5 -22.3 16 17 A P - 0 0 5 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.165 51.2-167.7 -47.3 143.7 7.8 -9.4 -19.2 17 18 A S - 0 0 58 10,-0.4 10,-1.1 -3,-0.1 2,-0.8 -0.993 28.8-112.2-143.9 150.9 5.3 -6.7 -20.0 18 19 A R - 0 0 54 -2,-0.3 8,-0.2 8,-0.2 5,-0.1 -0.695 25.8-152.3 -81.2 110.8 3.8 -3.5 -18.6 19 20 A A S S+ 0 0 59 -2,-0.8 2,-0.3 6,-0.4 -1,-0.2 0.933 74.3 6.2 -47.1 -60.5 0.1 -4.3 -17.8 20 21 A H S > S- 0 0 123 -3,-0.1 3,-2.2 1,-0.0 -1,-0.1 -0.904 90.4 -88.7-127.7 157.8 -1.1 -0.7 -18.2 21 22 A D T 3 S+ 0 0 147 -2,-0.3 197,-0.2 1,-0.3 3,-0.1 -0.331 118.8 23.7 -57.6 145.2 0.4 2.6 -19.3 22 23 A G T 3 S+ 0 0 2 1,-0.3 195,-0.7 195,-0.1 -1,-0.3 0.146 85.0 144.6 83.9 -24.1 1.9 4.2 -16.3 23 24 A D < - 0 0 21 -3,-2.2 -1,-0.3 193,-0.2 168,-0.1 -0.304 51.7-135.4 -52.7 125.0 2.2 0.9 -14.5 24 25 A A S S+ 0 0 1 -3,-0.1 91,-0.5 168,-0.1 2,-0.2 0.869 74.4 16.5 -51.9 -46.4 5.4 1.2 -12.4 25 26 A G E -C 114 0B 4 89,-0.2 2,-0.4 229,-0.1 -6,-0.4 -0.627 66.6-118.5-126.3-175.0 6.8 -2.2 -13.3 26 27 A V E -C 113 0B 2 87,-1.6 87,-2.8 -2,-0.2 -8,-0.2 -0.980 41.1-109.9-122.9 133.3 6.6 -5.2 -15.6 27 28 A D E -C 112 0B 24 -10,-1.1 2,-0.4 -2,-0.4 -10,-0.4 -0.400 25.1-143.2 -68.5 138.7 5.8 -8.6 -14.1 28 29 A L E -C 111 0B 1 83,-3.1 82,-2.3 -12,-0.1 83,-0.9 -0.860 14.7-140.2-101.1 133.2 8.5 -11.3 -13.9 29 30 A Y E -C 109 0B 20 -2,-0.4 2,-0.5 17,-0.4 80,-0.2 -0.498 15.5-115.3 -90.0 163.2 7.6 -14.9 -14.5 30 31 A S - 0 0 0 78,-1.6 77,-2.7 75,-0.4 16,-0.2 -0.835 13.5-159.5 -97.4 132.7 8.9 -18.0 -12.6 31 32 A A S S+ 0 0 5 14,-2.8 2,-0.3 -2,-0.5 75,-0.2 0.590 74.0 45.9 -85.3 -9.1 10.9 -20.4 -14.7 32 33 A E S S- 0 0 41 13,-0.5 2,-0.5 73,-0.1 75,-0.1 -0.872 77.1-119.0-135.2 163.6 10.3 -23.2 -12.2 33 34 A D + 0 0 99 -2,-0.3 2,-0.3 72,-0.2 72,-0.3 -0.888 44.1 166.0 -99.9 125.5 7.6 -24.9 -10.2 34 35 A V E -F 104 0C 41 70,-2.9 70,-3.6 -2,-0.5 2,-0.5 -0.999 30.0-146.1-145.9 147.6 8.3 -24.7 -6.4 35 36 A E E -F 103 0C 133 -2,-0.3 2,-0.6 68,-0.2 68,-0.2 -0.949 12.4-157.9-116.0 123.3 6.5 -25.3 -3.2 36 37 A L E -F 102 0C 5 66,-2.8 66,-2.4 -2,-0.5 3,-0.1 -0.879 11.1-145.8-102.8 118.7 7.3 -23.1 -0.2 37 38 A A > - 0 0 41 -2,-0.6 3,-3.3 64,-0.2 58,-0.4 -0.426 47.8 -68.2 -76.1 154.8 6.5 -24.6 3.2 38 39 A P T 3 S+ 0 0 43 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.215 125.3 4.7 -47.2 115.3 5.4 -22.2 5.9 39 40 A G T 3 S+ 0 0 21 56,-1.6 2,-0.2 1,-0.3 57,-0.1 0.250 105.0 119.9 92.2 -12.3 8.4 -20.1 6.8 40 41 A R < - 0 0 146 -3,-3.3 55,-2.3 327,-0.1 -1,-0.3 -0.515 44.5-157.6 -87.8 155.9 10.6 -21.5 4.1 41 42 A R E -G 94 0D 42 53,-0.2 2,-0.3 -2,-0.2 53,-0.3 -0.666 6.2-165.8-123.3 178.6 12.2 -19.6 1.2 42 43 A A E -G 93 0D 25 51,-2.4 51,-2.3 -2,-0.2 2,-0.9 -0.926 25.1-126.5-168.2 139.9 13.6 -20.2 -2.2 43 44 A L E -G 92 0D 75 -2,-0.3 2,-0.5 49,-0.2 49,-0.2 -0.808 37.2-163.7 -91.1 108.6 15.8 -18.5 -4.9 44 45 A V E -G 91 0D 1 47,-2.9 47,-2.9 -2,-0.9 2,-0.2 -0.843 13.4-133.7-105.2 128.2 13.7 -18.6 -8.0 45 46 A R E -G 90 0D 96 -2,-0.5 -14,-2.8 45,-0.2 -13,-0.5 -0.447 8.7-160.8 -71.9 140.5 15.0 -18.1 -11.5 46 47 A T - 0 0 2 43,-1.7 -17,-0.4 2,-0.3 -1,-0.1 0.454 35.0-120.7-102.5 -2.4 12.9 -15.8 -13.7 47 48 A G S S+ 0 0 0 42,-0.2 -37,-2.1 1,-0.2 2,-0.3 0.718 79.5 93.4 70.8 18.9 14.3 -16.9 -17.1 48 49 A V - 0 0 4 41,-0.4 41,-3.2 -40,-0.2 2,-0.3 -0.993 49.8-167.2-147.8 154.5 15.5 -13.3 -17.9 49 50 A A E -B 7 0A 0 -42,-1.9 -42,-2.2 -2,-0.3 2,-0.3 -0.941 17.0-167.7-132.3 149.8 18.5 -11.0 -17.7 50 51 A V E -B 6 0A 2 37,-0.4 2,-0.5 -2,-0.3 -44,-0.2 -0.924 22.9-132.0-138.7 165.6 18.4 -7.2 -18.2 51 52 A A - 0 0 11 -46,-1.5 -46,-0.5 -2,-0.3 32,-0.1 -0.684 23.5-158.6-121.5 80.9 20.8 -4.3 -18.8 52 53 A V - 0 0 2 -2,-0.5 4,-0.1 30,-0.4 3,-0.1 -0.347 29.6-107.2 -60.9 128.6 19.8 -1.4 -16.5 53 54 A P > - 0 0 33 0, 0.0 3,-1.8 0, 0.0 30,-0.1 -0.138 38.1 -94.6 -55.0 147.8 21.2 1.9 -17.8 54 55 A F T 3 S+ 0 0 150 1,-0.3 3,-0.1 29,-0.1 239,-0.0 -0.367 117.5 31.8 -60.2 145.8 24.1 3.5 -16.0 55 56 A G T 3 S+ 0 0 18 1,-0.3 63,-2.1 237,-0.1 -1,-0.3 0.514 112.5 84.9 80.9 1.9 22.7 6.0 -13.5 56 57 A M E < -D 117 0B 4 -3,-1.8 27,-0.5 61,-0.3 -1,-0.3 -0.622 60.7-153.0-123.9-175.0 19.6 3.8 -13.0 57 58 A V E -D 116 0B 0 59,-1.9 59,-1.9 -2,-0.2 2,-0.3 -0.973 13.7-128.1-161.8 147.7 18.7 0.8 -11.0 58 59 A G E -DE 115 81B 0 23,-2.6 23,-2.9 -2,-0.3 2,-0.4 -0.780 21.2-163.4 -98.8 146.0 16.3 -2.2 -11.1 59 60 A L E -DE 114 80B 5 55,-1.9 55,-2.2 -2,-0.3 2,-0.8 -0.953 9.1-151.6-136.8 114.3 14.0 -2.9 -8.2 60 61 A V E -DE 113 79B 4 19,-2.0 19,-2.4 -2,-0.4 53,-0.2 -0.750 22.0-173.9 -87.2 110.6 12.3 -6.2 -7.6 61 62 A H E -D 112 0B 2 51,-2.9 51,-2.4 -2,-0.8 2,-0.1 -0.781 24.4-113.8-106.4 152.1 9.0 -5.6 -5.8 62 63 A P - 0 0 4 0, 0.0 2,-0.5 0, 0.0 152,-0.2 -0.483 34.3-108.4 -79.1 152.2 6.6 -8.2 -4.4 63 64 A R > - 0 0 73 47,-0.3 4,-2.0 -2,-0.1 5,-0.1 -0.749 22.3-144.7 -85.6 124.2 3.1 -8.5 -5.9 64 65 A S H > S+ 0 0 68 -2,-0.5 4,-1.9 2,-0.2 5,-0.2 0.763 92.2 57.1 -61.0 -33.4 0.4 -7.1 -3.5 65 66 A G H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 3,-0.5 0.995 112.9 38.2 -61.8 -60.5 -2.3 -9.6 -4.4 66 67 A L H >>S+ 0 0 34 1,-0.2 4,-2.2 2,-0.2 6,-1.1 0.852 110.6 63.8 -57.9 -36.3 -0.3 -12.7 -3.6 67 68 A A H X5S+ 0 0 0 -4,-2.0 4,-1.0 4,-0.2 -1,-0.2 0.925 113.1 32.0 -56.7 -46.2 1.2 -10.9 -0.7 68 69 A T H <5S+ 0 0 36 -4,-1.9 -2,-0.2 -3,-0.5 -1,-0.2 0.982 119.8 49.2 -74.7 -58.3 -2.2 -10.6 1.1 69 70 A R H <5S+ 0 0 176 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.707 134.1 7.6 -54.0 -30.8 -3.9 -13.8 -0.1 70 71 A V H <5S- 0 0 46 -4,-2.2 27,-0.3 -5,-0.3 -1,-0.2 0.412 95.2-112.1-136.5 2.2 -1.1 -16.2 0.7 71 72 A G << + 0 0 0 -4,-1.0 25,-3.7 -5,-0.6 2,-0.5 0.769 57.2 161.1 70.4 25.3 1.6 -14.3 2.6 72 73 A L E +H 95 0D 16 -6,-1.1 -1,-0.2 23,-0.2 2,-0.2 -0.708 10.8 155.8 -82.2 123.6 4.1 -14.6 -0.3 73 74 A S E -H 94 0D 14 21,-2.7 21,-2.0 -2,-0.5 2,-0.5 -0.699 42.2-107.7-135.2-174.0 6.9 -12.1 0.1 74 75 A I E > -H 93 0D 6 135,-0.4 3,-1.4 19,-0.2 19,-0.2 -0.989 17.0-148.0-125.0 122.9 10.5 -11.4 -1.0 75 76 A V T 3 S+ 0 0 2 17,-1.7 269,-0.5 -2,-0.5 -1,-0.1 0.880 98.5 36.5 -55.9 -46.0 13.3 -11.6 1.6 76 77 A N T 3 S- 0 0 15 16,-0.3 -1,-0.3 267,-0.1 4,-0.1 0.182 97.5-169.6 -95.9 17.9 15.6 -9.0 0.2 77 78 A S < + 0 0 8 -3,-1.4 267,-0.2 15,-0.2 -16,-0.1 -0.287 69.7 43.5 -59.3 133.1 12.8 -6.7 -0.9 78 79 A P S S- 0 0 2 0, 0.0 2,-0.3 0, 0.0 -17,-0.2 0.507 94.1-144.1 -77.2 141.7 13.2 -4.4 -2.6 79 80 A G E -E 60 0B 3 -19,-2.4 -19,-2.0 -2,-0.1 2,-0.7 -0.564 13.3-136.9 -70.2 133.7 15.5 -6.5 -4.8 80 81 A T E -E 59 0B 21 -2,-0.3 2,-0.9 252,-0.2 -21,-0.2 -0.812 18.3-171.4-101.0 106.1 18.4 -4.3 -6.0 81 82 A I E -E 58 0B 15 -23,-2.9 -23,-2.6 -2,-0.7 8,-0.0 -0.785 16.7-147.5 -97.5 99.0 19.4 -4.8 -9.7 82 83 A D > - 0 0 35 -2,-0.9 3,-0.8 -25,-0.2 -30,-0.4 -0.210 21.3-115.4 -63.4 151.4 22.7 -2.9 -10.5 83 84 A A T 3 S+ 0 0 6 209,-0.7 -29,-0.1 -27,-0.5 -1,-0.1 0.813 114.7 47.3 -56.3 -35.0 23.3 -1.3 -13.9 84 85 A G T 3 S+ 0 0 48 207,-0.1 -1,-0.2 -33,-0.1 2,-0.1 0.682 81.3 114.8 -84.2 -17.7 26.2 -3.6 -14.6 85 86 A Y < + 0 0 101 -3,-0.8 -33,-0.3 1,-0.2 -35,-0.2 -0.330 28.9 165.1 -57.5 122.2 24.6 -6.9 -13.5 86 87 A R + 0 0 71 -2,-0.1 -1,-0.2 -35,-0.1 177,-0.1 0.417 42.5 103.0-117.5 -2.4 24.2 -9.2 -16.6 87 88 A G S S- 0 0 30 1,-0.2 -37,-0.4 -38,-0.1 2,-0.2 0.064 86.3 -68.5 -68.1-174.0 23.5 -12.4 -14.8 88 89 A E - 0 0 42 -39,-0.1 2,-0.6 1,-0.1 -39,-0.2 -0.568 48.6-115.6 -81.4 142.1 20.0 -13.9 -14.5 89 90 A I - 0 0 1 -41,-3.2 -43,-1.7 -2,-0.2 -41,-0.4 -0.668 37.9-174.6 -81.5 120.8 17.4 -12.2 -12.4 90 91 A K E -G 45 0D 95 -2,-0.6 2,-0.5 -45,-0.2 -45,-0.2 -0.905 16.2-145.4-117.6 145.6 16.4 -14.3 -9.5 91 92 A V E -G 44 0D 1 -47,-2.9 -47,-2.9 -2,-0.4 2,-1.4 -0.944 8.1-145.6-114.2 119.2 13.7 -13.7 -6.9 92 93 A A E -G 43 0D 4 -2,-0.5 -17,-1.7 -49,-0.2 -16,-0.3 -0.668 29.3-170.7 -82.8 92.9 14.2 -14.8 -3.2 93 94 A L E -GH 42 74D 2 -51,-2.3 -51,-2.4 -2,-1.4 2,-0.3 -0.501 7.9-173.9 -84.9 155.1 10.6 -15.8 -2.4 94 95 A I E -GH 41 73D 0 -21,-2.0 -21,-2.7 -53,-0.3 2,-0.8 -0.991 25.0-130.5-149.2 140.6 9.5 -16.6 1.1 95 96 A N E - 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