==== 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 04-MAR-04 1SJN . 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 . 414 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16979.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 61.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 27.3 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 . 50 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 8 5 4 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 0 128 0, 0.0 2,-0.3 0, 0.0 253,-0.2 0.000 360.0 360.0 360.0 112.4 12.4 6.6 -23.0 2 3 A T - 0 0 23 251,-0.3 253,-2.4 51,-0.0 2,-0.3 -0.704 360.0-134.9 -76.4 137.4 15.5 5.0 -21.5 3 4 A T E -a 255 0A 89 -2,-0.3 2,-0.4 251,-0.2 253,-0.2 -0.737 15.1-161.5 -98.7 151.0 16.4 1.8 -23.3 4 5 A L E -a 256 0A 2 251,-2.1 253,-2.4 -2,-0.3 2,-0.2 -0.961 13.4-139.7-132.6 113.8 17.4 -1.4 -21.4 5 6 A A E -aB 257 51A 17 46,-0.5 46,-1.7 -2,-0.4 2,-0.4 -0.507 27.6-175.6 -69.8 131.9 19.2 -4.3 -23.2 6 7 A I E -aB 258 50A 2 251,-2.0 253,-2.5 44,-0.2 2,-0.5 -0.999 17.0-156.2-136.8 135.2 17.8 -7.7 -22.0 7 8 A V E - B 0 49A 12 42,-2.6 42,-1.9 -2,-0.4 2,-1.2 -0.936 15.3-140.7-108.1 128.7 18.9 -11.2 -22.8 8 9 A R E + B 0 48A 72 -2,-0.5 40,-0.2 251,-0.5 39,-0.1 -0.807 20.9 178.9 -85.5 96.8 16.4 -14.0 -22.4 9 10 A L S S+ 0 0 93 38,-1.2 39,-0.2 -2,-1.2 -1,-0.2 0.839 83.5 47.3 -62.7 -35.5 18.6 -16.7 -21.0 10 11 A D S > S- 0 0 29 37,-2.2 3,-1.4 -3,-0.2 -1,-0.3 -0.903 73.8-172.0-107.2 104.4 15.4 -18.8 -21.0 11 12 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.594 77.2 71.9 -73.4 -12.2 13.9 -18.4 -24.4 12 13 A G T 3 S+ 0 0 54 2,-0.1 35,-0.0 -3,-0.0 -3,-0.0 0.501 85.4 77.5 -81.0 -9.0 10.7 -20.2 -23.3 13 14 A L S < S- 0 0 9 -3,-1.4 2,-0.0 34,-0.1 18,-0.0 -0.720 89.0-104.9 -98.3 150.8 9.5 -17.4 -21.0 14 15 A P - 0 0 65 0, 0.0 15,-0.2 0, 0.0 -1,-0.1 -0.379 42.0 -99.0 -65.6 152.3 7.8 -14.2 -22.2 15 16 A L - 0 0 50 1,-0.1 33,-0.0 -4,-0.1 -7,-0.0 -0.545 49.9 -98.5 -68.3 135.6 9.8 -11.0 -22.3 16 17 A P - 0 0 8 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.274 53.5-178.8 -50.8 144.2 9.0 -8.9 -19.1 17 18 A S - 0 0 72 10,-0.3 10,-1.4 -3,-0.1 2,-0.7 -0.967 35.4 -89.7-148.6 162.4 6.4 -6.2 -19.9 18 19 A R - 0 0 61 -2,-0.3 8,-0.2 8,-0.2 5,-0.0 -0.635 27.9-150.7 -77.7 109.2 4.5 -3.3 -18.3 19 20 A A S S+ 0 0 53 -2,-0.7 2,-0.3 6,-0.4 -1,-0.2 0.844 80.9 5.1 -47.2 -39.7 1.1 -4.7 -16.9 20 21 A H S > S- 0 0 68 -3,-0.0 3,-1.8 0, 0.0 -1,-0.1 -0.968 94.0 -81.6-140.9 160.2 -0.5 -1.1 -17.6 21 22 A D T 3 S+ 0 0 133 -2,-0.3 390,-0.3 1,-0.2 196,-0.2 -0.396 116.3 16.7 -61.4 138.3 0.5 2.2 -19.1 22 23 A G T 3 S+ 0 0 6 1,-0.3 194,-0.8 194,-0.1 166,-0.2 0.286 89.0 150.9 76.4 -6.3 2.6 4.4 -16.7 23 24 A D < - 0 0 4 -3,-1.8 -1,-0.3 192,-0.2 167,-0.1 -0.303 48.1-134.7 -60.0 141.0 3.3 1.4 -14.5 24 25 A A S S+ 0 0 0 -3,-0.1 91,-0.5 167,-0.1 2,-0.3 0.740 75.0 24.6 -68.9 -32.2 6.6 1.7 -12.7 25 26 A G E -C 114 0B 2 89,-0.2 -6,-0.4 228,-0.1 2,-0.4 -0.806 65.8-122.1-134.2 170.7 8.0 -1.8 -13.4 26 27 A V E -C 113 0B 6 87,-2.2 87,-3.1 -2,-0.3 2,-0.3 -0.916 37.7-114.9-111.9 142.2 7.9 -4.8 -15.5 27 28 A D E -C 112 0B 14 -10,-1.4 2,-0.4 -2,-0.4 -10,-0.3 -0.582 22.9-141.7 -82.3 140.3 7.1 -8.2 -14.0 28 29 A L E -C 111 0B 0 83,-2.7 82,-1.9 -2,-0.3 83,-1.0 -0.812 14.1-138.3 -99.2 140.8 9.7 -10.9 -13.9 29 30 A Y E -C 109 0B 30 17,-0.4 2,-0.5 -2,-0.4 80,-0.2 -0.563 16.4-115.1 -93.5 151.9 8.8 -14.6 -14.5 30 31 A S - 0 0 0 78,-2.2 77,-2.9 75,-0.3 16,-0.2 -0.831 13.5-159.3 -80.9 134.1 10.0 -17.6 -12.6 31 32 A A S S+ 0 0 7 14,-2.9 2,-0.3 -2,-0.5 75,-0.2 0.511 72.7 55.7 -81.0 -4.7 12.1 -20.0 -14.7 32 33 A E S S- 0 0 46 13,-0.4 2,-0.4 73,-0.2 76,-0.2 -0.924 74.1-124.5-138.6 151.8 11.3 -22.7 -12.2 33 34 A D + 0 0 110 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.793 44.3 156.1 -80.1 127.8 8.8 -24.8 -10.3 34 35 A V E -F 104 0C 37 70,-2.2 70,-3.0 -2,-0.4 2,-0.5 -0.979 31.4-149.0-154.3 147.4 9.5 -24.5 -6.5 35 36 A E E -F 103 0C 125 -2,-0.3 2,-0.6 68,-0.2 68,-0.2 -0.983 12.5-155.7-117.5 125.0 7.4 -25.0 -3.4 36 37 A L E -F 102 0C 4 66,-2.6 66,-2.1 -2,-0.5 3,-0.1 -0.903 8.1-147.8-103.6 116.0 8.2 -23.0 -0.3 37 38 A A > - 0 0 40 -2,-0.6 3,-2.6 64,-0.2 58,-0.3 -0.349 50.1 -63.4 -69.4 162.6 7.1 -24.4 3.0 38 39 A P T 3 S+ 0 0 46 0, 0.0 -1,-0.2 0, 0.0 58,-0.1 -0.204 125.2 7.2 -52.8 128.4 6.2 -21.9 5.7 39 40 A G T 3 S+ 0 0 22 56,-2.1 2,-0.2 58,-0.4 57,-0.1 0.302 103.4 121.8 84.7 -1.7 9.2 -19.8 6.7 40 41 A R < - 0 0 143 -3,-2.6 55,-2.5 330,-0.1 2,-0.3 -0.493 42.8-157.7 -97.4 158.7 11.4 -21.1 3.9 41 42 A R E -G 94 0D 51 53,-0.2 2,-0.3 -2,-0.2 53,-0.2 -0.789 7.0-171.0-126.1 169.7 13.2 -19.3 1.2 42 43 A A E -G 93 0D 24 51,-2.4 51,-1.2 -2,-0.3 2,-0.7 -0.976 27.5-123.9-157.9 153.2 14.7 -20.1 -2.2 43 44 A L E -G 92 0D 78 -2,-0.3 2,-0.5 49,-0.2 49,-0.2 -0.920 37.1-162.1-101.6 111.5 16.8 -18.3 -4.8 44 45 A V E -G 91 0D 0 47,-3.2 47,-2.7 -2,-0.7 2,-0.2 -0.840 13.3-131.2-107.2 127.5 14.7 -18.4 -8.0 45 46 A R E -G 90 0D 105 -2,-0.5 -14,-2.9 45,-0.2 -13,-0.4 -0.520 11.0-163.9 -66.7 139.5 16.0 -17.9 -11.5 46 47 A T - 0 0 2 43,-1.8 -17,-0.4 2,-0.2 -1,-0.1 0.482 34.5-123.3-100.7 -9.2 14.1 -15.4 -13.7 47 48 A G S S+ 0 0 0 42,-0.3 -37,-2.2 1,-0.2 -38,-1.2 0.551 76.6 97.6 75.6 12.3 15.5 -16.4 -17.1 48 49 A V E -B 8 0A 6 41,-0.4 41,-2.9 -40,-0.2 2,-0.3 -0.945 48.3-168.2-131.6 155.2 16.8 -12.8 -17.8 49 50 A A E -B 7 0A 1 -42,-1.9 -42,-2.6 -2,-0.3 2,-0.3 -0.982 16.1-167.7-130.2 147.2 19.8 -10.7 -17.7 50 51 A V E -B 6 0A 1 37,-0.5 2,-0.5 -2,-0.3 -44,-0.2 -0.858 23.9-135.9-131.0 164.1 19.8 -6.9 -18.1 51 52 A A E -B 5 0A 10 -46,-1.7 -46,-0.5 -2,-0.3 32,-0.1 -0.800 24.8-160.6-121.0 84.8 22.3 -4.0 -18.7 52 53 A V - 0 0 2 -2,-0.5 4,-0.1 30,-0.4 3,-0.1 -0.466 30.2-106.4 -61.2 126.9 21.2 -1.3 -16.4 53 54 A P > - 0 0 38 0, 0.0 3,-2.3 0, 0.0 30,-0.1 -0.274 35.5 -94.8 -59.2 146.8 22.8 2.0 -17.6 54 55 A F T 3 S+ 0 0 154 1,-0.3 3,-0.1 29,-0.1 242,-0.1 -0.407 117.7 35.3 -54.7 131.8 25.6 3.6 -15.7 55 56 A G T 3 S+ 0 0 16 1,-0.4 63,-2.6 240,-0.3 -1,-0.3 0.344 110.6 84.5 95.4 -4.7 24.1 6.1 -13.4 56 57 A M E < -D 117 0B 9 -3,-2.3 27,-0.5 61,-0.3 -1,-0.4 -0.756 59.6-151.7-123.4 172.3 21.0 3.9 -12.8 57 58 A V E -DE 116 82B 0 59,-2.6 59,-2.6 -2,-0.2 2,-0.4 -0.985 13.5-135.4-141.2 143.6 20.0 1.0 -10.6 58 59 A G E -DE 115 81B 0 23,-2.6 23,-3.2 -2,-0.3 2,-0.5 -0.844 21.8-158.6 -96.7 136.2 17.5 -1.9 -11.1 59 60 A L E -DE 114 80B 6 55,-3.1 55,-2.8 -2,-0.4 2,-0.6 -0.986 7.1-151.4-124.7 130.3 15.2 -2.5 -8.2 60 61 A V E -DE 113 79B 4 19,-2.3 19,-2.2 -2,-0.5 53,-0.2 -0.880 22.4-179.8-102.7 113.7 13.4 -5.9 -7.6 61 62 A H E -D 112 0B 3 51,-2.7 51,-2.8 -2,-0.6 149,-0.1 -0.883 27.4-112.4-113.9 147.1 10.2 -5.4 -5.6 62 63 A P - 0 0 5 0, 0.0 2,-0.4 0, 0.0 151,-0.2 -0.373 34.4-109.2 -70.2 154.6 7.6 -8.0 -4.5 63 64 A R > - 0 0 66 47,-0.3 4,-1.5 1,-0.1 9,-0.1 -0.718 20.9-137.8 -82.6 140.9 4.1 -8.0 -6.0 64 65 A S H > S+ 0 0 58 -2,-0.4 4,-2.2 1,-0.2 5,-0.3 0.853 94.5 56.7 -66.6 -40.7 1.4 -6.8 -3.6 65 66 A G H > S+ 0 0 17 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.951 111.0 40.9 -64.5 -47.6 -1.3 -9.4 -4.4 66 67 A L H >>S+ 0 0 40 1,-0.2 4,-2.1 2,-0.2 6,-1.5 0.847 109.6 61.9 -66.9 -34.7 0.8 -12.4 -3.6 67 68 A A H X5S+ 0 0 0 -4,-1.5 4,-0.8 4,-0.3 -1,-0.2 0.939 115.4 31.0 -54.2 -48.2 2.2 -10.7 -0.6 68 69 A T H <5S+ 0 0 39 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.904 121.4 48.5 -78.5 -42.6 -1.2 -10.4 1.0 69 70 A R H <5S+ 0 0 171 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.881 135.1 3.7 -69.8 -40.8 -2.9 -13.4 -0.3 70 71 A V H <5S- 0 0 51 -4,-2.1 27,-0.4 -5,-0.2 -3,-0.2 0.395 97.2-107.9-127.3 -3.2 -0.1 -16.0 0.4 71 72 A G << + 0 0 0 -4,-0.8 25,-3.0 -5,-0.8 2,-0.4 0.733 55.4 166.1 78.8 24.0 2.6 -14.2 2.3 72 73 A L E +H 95 0D 8 -6,-1.5 -1,-0.2 23,-0.2 2,-0.2 -0.591 8.1 154.5 -75.3 125.6 5.1 -14.2 -0.5 73 74 A S E -H 94 0D 13 21,-2.6 21,-2.0 -2,-0.4 2,-0.4 -0.695 41.2-114.1-135.4-175.5 8.1 -11.8 0.1 74 75 A I E > -H 93 0D 4 134,-0.4 3,-1.5 19,-0.3 19,-0.2 -0.995 15.6-144.2-129.7 128.4 11.7 -11.3 -0.9 75 76 A V T 3 S+ 0 0 2 17,-2.4 272,-0.4 -2,-0.4 -1,-0.1 0.865 100.6 35.8 -63.8 -39.0 14.4 -11.5 1.8 76 77 A N T 3 S- 0 0 14 16,-0.3 -1,-0.3 270,-0.1 4,-0.1 0.102 96.6-168.4-100.9 22.0 16.6 -8.8 0.3 77 78 A S < + 0 0 7 -3,-1.5 270,-0.2 15,-0.2 -16,-0.1 -0.317 70.0 38.3 -65.0 136.0 13.8 -6.5 -0.8 78 79 A P S S- 0 0 2 0, 0.0 -17,-0.2 0, 0.0 2,-0.2 0.509 91.7-151.5 -79.0 135.3 14.3 -4.2 -2.6 79 80 A G E -E 60 0B 3 -19,-2.2 -19,-2.3 255,-0.1 2,-0.6 -0.519 10.0-136.3 -74.4 141.0 16.9 -6.2 -4.5 80 81 A T E -E 59 0B 20 255,-0.2 2,-0.7 -21,-0.2 -21,-0.2 -0.907 14.8-166.5-107.1 116.4 19.6 -4.0 -6.0 81 82 A I E -E 58 0B 16 -23,-3.2 -23,-2.6 -2,-0.6 2,-0.1 -0.907 20.2-143.0-105.3 111.5 20.7 -4.7 -9.6 82 83 A D E > -E 57 0B 12 -2,-0.7 3,-1.8 -25,-0.2 -30,-0.4 -0.409 17.9-118.0 -78.9 153.7 23.9 -2.8 -10.3 83 84 A A T 3 S+ 0 0 5 212,-0.9 -29,-0.1 -27,-0.5 -1,-0.1 0.797 113.9 51.0 -55.6 -35.7 24.7 -1.2 -13.6 84 85 A G T 3 S+ 0 0 4 210,-0.2 188,-0.5 -31,-0.1 2,-0.4 0.557 84.1 111.2 -78.6 -7.3 27.8 -3.5 -14.0 85 86 A Y < + 0 0 69 -3,-1.8 -33,-0.4 1,-0.1 -35,-0.2 -0.535 30.4 165.1 -81.9 126.7 25.9 -6.7 -13.4 86 87 A R + 0 0 63 -2,-0.4 -1,-0.1 -35,-0.1 176,-0.1 0.168 44.5 101.0-121.5 10.7 25.5 -9.0 -16.4 87 88 A G S S- 0 0 28 1,-0.2 -37,-0.5 -38,-0.0 2,-0.3 -0.201 85.3 -69.0 -81.1-178.9 24.4 -12.2 -14.7 88 89 A E - 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