==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-JAN-10 3LM8 . COMPND 2 MOLECULE: THIAMINE PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR A.KUZIN,M.ABASHIDZE,J.SEETHARAMAN,M.MAO,R.XIAO,E.L.FOOTE, . 853 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40250.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 582 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 97 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 169 19.8 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 . 5 0.6 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 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 141 16.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.9 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 2 1 1 4 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 5 4 8 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 . 11 2 11 1 0 12 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 . 0 0 4 0 0 0 0 0 4 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 K 0 0 154 0, 0.0 93,-1.6 0, 0.0 94,-1.3 0.000 360.0 360.0 360.0 166.2 -6.7 8.9 -11.3 2 3 A T E -ab 25 95A 23 22,-3.2 24,-2.7 91,-0.2 2,-0.5 -0.932 360.0-160.8-122.6 144.0 -6.5 5.8 -9.1 3 4 A I E -ab 26 96A 2 92,-2.5 94,-2.5 -2,-0.4 2,-0.5 -0.987 7.4-165.5-123.5 127.8 -5.3 2.3 -9.6 4 5 A N E -ab 27 97A 0 22,-2.9 24,-1.9 -2,-0.5 2,-0.4 -0.968 2.5-167.2-116.3 126.7 -6.4 -0.6 -7.3 5 6 A I E -ab 28 98A 0 92,-2.6 94,-3.1 -2,-0.5 2,-0.7 -0.928 6.1-159.8-113.5 131.0 -4.6 -3.9 -7.3 6 7 A V E -ab 29 99A 0 22,-1.9 24,-2.3 -2,-0.4 94,-0.2 -0.913 12.8-161.4-114.3 104.6 -6.0 -7.0 -5.6 7 8 A A - 0 0 3 92,-3.1 2,-0.6 -2,-0.7 24,-0.1 -0.234 34.2 -96.0 -74.7 172.9 -3.3 -9.6 -4.9 8 9 A G S S+ 0 0 21 24,-0.1 24,-0.2 25,-0.1 92,-0.1 -0.158 73.1 131.3 -90.5 42.7 -4.2 -13.2 -4.2 9 10 A G S S- 0 0 9 -2,-0.6 94,-0.2 91,-0.5 92,-0.1 -0.257 73.1 -61.8 -81.8 174.9 -4.1 -13.3 -0.4 10 11 A P > - 0 0 48 0, 0.0 3,-1.3 0, 0.0 4,-0.3 -0.361 44.7-132.6 -61.4 135.0 -7.0 -14.8 1.6 11 12 A K G > S+ 0 0 102 1,-0.2 3,-1.3 2,-0.2 89,-0.1 0.744 98.3 67.7 -58.3 -30.4 -10.3 -13.0 1.0 12 13 A N G 3 S+ 0 0 117 1,-0.3 -1,-0.2 88,-0.0 -3,-0.0 0.710 97.3 52.6 -67.7 -20.6 -11.2 -12.7 4.7 13 14 A L G < S+ 0 0 45 -3,-1.3 118,-4.2 89,-0.2 119,-0.3 0.493 95.7 91.8 -91.4 -3.1 -8.4 -10.3 5.4 14 15 A I S < S- 0 0 19 -3,-1.3 116,-0.1 -4,-0.3 3,-0.1 -0.754 71.9-131.0 -98.0 137.5 -9.6 -8.1 2.6 15 16 A P - 0 0 35 0, 0.0 2,-0.4 0, 0.0 116,-0.1 -0.031 45.1 -68.1 -72.6 179.0 -12.0 -5.1 3.0 16 17 A D - 0 0 103 1,-0.2 4,-0.1 115,-0.1 24,-0.0 -0.583 45.1-169.6 -70.0 121.3 -15.2 -4.4 1.0 17 18 A L S > S+ 0 0 6 -2,-0.4 3,-3.3 1,-0.1 4,-0.4 0.871 73.3 77.0 -82.2 -36.5 -13.8 -3.4 -2.4 18 19 A T G > S+ 0 0 74 1,-0.3 3,-2.5 2,-0.2 -1,-0.1 0.844 90.7 52.7 -36.3 -57.2 -17.2 -2.1 -3.6 19 20 A G G 3 S+ 0 0 64 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.572 102.6 61.3 -62.7 -8.1 -17.0 1.1 -1.6 20 21 A Y G < S+ 0 0 67 -3,-3.3 -1,-0.3 -4,-0.1 2,-0.3 0.433 80.6 109.4 -96.1 -3.0 -13.6 1.7 -3.3 21 22 A T < + 0 0 71 -3,-2.5 2,-0.3 -4,-0.4 5,-0.1 -0.568 40.1 151.0 -77.8 136.3 -15.2 1.8 -6.7 22 23 A D > - 0 0 93 3,-0.4 3,-1.6 -2,-0.3 -20,-0.1 -0.973 58.6-100.6-159.0 160.2 -15.2 5.2 -8.5 23 24 A E T 3 S+ 0 0 164 -2,-0.3 -2,-0.0 1,-0.3 -1,-0.0 0.669 121.5 46.6 -61.5 -19.0 -15.2 6.6 -12.0 24 25 A H T 3 S+ 0 0 99 -23,-0.1 -22,-3.2 1,-0.0 2,-0.4 -0.107 93.9 91.2-116.0 36.8 -11.5 7.4 -11.7 25 26 A T E < -a 2 0A 21 -3,-1.6 -3,-0.4 -24,-0.2 2,-0.3 -0.932 55.5-165.2-135.2 108.3 -10.3 4.1 -10.2 26 27 A L E -a 3 0A 77 -24,-2.7 -22,-2.9 -2,-0.4 2,-0.3 -0.665 12.8-144.8 -90.0 149.2 -9.2 1.3 -12.5 27 28 A W E -a 4 0A 13 16,-0.3 18,-3.2 -2,-0.3 19,-0.7 -0.864 16.2-178.0-117.4 150.5 -8.8 -2.2 -11.2 28 29 A I E -ac 5 46A 0 -24,-1.9 -22,-1.9 -2,-0.3 2,-0.4 -0.993 17.4-138.8-143.7 142.3 -6.4 -5.0 -11.9 29 30 A G E -ac 6 47A 0 17,-1.7 19,-2.8 -2,-0.3 2,-0.4 -0.843 10.8-166.5-107.7 142.9 -6.2 -8.5 -10.6 30 31 A V E > - c 0 48A 3 -24,-2.3 3,-1.8 -2,-0.4 19,-0.2 -0.995 58.4 -41.7-127.8 124.7 -3.2 -10.5 -9.5 31 32 A D T >> S- 0 0 29 17,-2.2 3,-2.2 -2,-0.4 4,-0.6 -0.178 130.1 -7.7 55.5-149.3 -3.3 -14.2 -8.9 32 33 A K H >> S+ 0 0 55 1,-0.3 4,-2.0 -24,-0.2 3,-0.8 0.743 124.8 84.2 -46.3 -24.1 -6.4 -15.4 -7.0 33 34 A G H <> S+ 0 0 0 -3,-1.8 4,-2.2 1,-0.3 -1,-0.3 0.845 81.8 54.0 -50.8 -43.4 -7.0 -11.7 -6.6 34 35 A T H <> S+ 0 0 12 -3,-2.2 4,-1.7 1,-0.2 -1,-0.3 0.882 107.2 53.5 -62.7 -32.2 -8.7 -11.4 -10.0 35 36 A V H S+ 0 0 0 -4,-2.2 5,-2.6 1,-0.2 4,-1.2 0.915 106.1 50.5 -60.7 -44.0 -12.6 -9.1 -7.9 38 39 A L H <5S+ 0 0 29 -4,-1.7 3,-0.3 1,-0.2 -1,-0.2 0.888 106.4 54.4 -63.2 -39.9 -15.2 -11.1 -9.8 39 40 A D H <5S+ 0 0 87 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.907 110.0 47.7 -61.3 -40.0 -16.9 -12.3 -6.7 40 41 A A H <5S- 0 0 43 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.698 121.8-107.6 -73.9 -21.3 -17.2 -8.7 -5.5 41 42 A G T <5S+ 0 0 61 -4,-1.2 2,-0.4 1,-0.4 -3,-0.2 0.512 79.2 124.6 106.8 5.8 -18.6 -7.7 -8.9 42 43 A I < - 0 0 16 -5,-2.6 -1,-0.4 -6,-0.2 -2,-0.2 -0.848 48.1-150.1-102.3 136.0 -15.6 -5.8 -10.1 43 44 A I - 0 0 86 -2,-0.4 -16,-0.3 -3,-0.1 2,-0.1 -0.903 17.4-127.9-106.1 129.0 -13.9 -6.7 -13.4 44 45 A P - 0 0 7 0, 0.0 -16,-0.3 0, 0.0 3,-0.1 -0.405 1.3-146.5 -72.1 151.7 -10.2 -6.1 -13.8 45 46 A V S S+ 0 0 60 -18,-3.2 25,-0.5 1,-0.2 2,-0.3 0.853 88.9 5.2 -83.3 -38.1 -9.0 -4.1 -16.8 46 47 A E E S-cd 28 70A 43 -19,-0.7 -17,-1.7 23,-0.1 2,-0.3 -0.823 71.4-151.2-133.9 171.3 -5.8 -6.3 -16.8 47 48 A A E -cd 29 71A 2 23,-1.2 25,-2.7 -2,-0.3 2,-0.4 -0.982 6.9-155.7-150.0 136.6 -4.7 -9.3 -14.8 48 49 A F E +cd 30 72A 4 -19,-2.8 -17,-2.2 -2,-0.3 2,-0.2 -0.900 49.5 33.2-118.5 145.9 -1.2 -10.5 -13.9 49 50 A G S S- 0 0 2 23,-3.0 2,-0.2 -2,-0.4 -2,-0.1 -0.655 78.2 -76.5 113.0-172.3 0.1 -13.9 -13.0 50 51 A D - 0 0 38 -2,-0.2 3,-0.2 23,-0.1 4,-0.1 -0.546 31.1-115.2-117.0-173.3 -0.7 -17.5 -14.0 51 52 A F S > S+ 0 0 51 -2,-0.2 3,-1.3 1,-0.2 8,-0.1 0.434 80.4 105.9-106.7 0.7 -3.4 -19.9 -13.2 52 53 A D T 3 S+ 0 0 138 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.640 90.1 44.9 -59.2 -6.2 -1.6 -22.7 -11.4 53 54 A S T 3 S+ 0 0 65 -3,-0.2 -1,-0.3 2,-0.1 2,-0.2 0.629 101.3 77.9-107.4 -19.7 -3.2 -21.3 -8.2 54 55 A I S < S- 0 0 20 -3,-1.3 2,-0.1 -4,-0.1 5,-0.0 -0.603 83.6-107.0 -90.8 153.9 -6.7 -20.8 -9.5 55 56 A T > - 0 0 56 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.379 21.7-111.6 -82.3 156.6 -9.2 -23.7 -9.9 56 57 A E H > S+ 0 0 157 2,-0.2 4,-1.9 1,-0.2 3,-0.4 0.933 122.1 38.5 -44.3 -60.6 -10.5 -25.4 -13.0 57 58 A Q H > S+ 0 0 89 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.958 111.5 60.1 -58.8 -50.9 -14.0 -24.0 -12.5 58 59 A E H > S+ 0 0 43 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.807 105.6 48.6 -46.8 -36.7 -12.6 -20.7 -11.3 59 60 A R H X S+ 0 0 90 -4,-2.4 4,-2.9 -3,-0.4 -1,-0.3 0.940 112.5 46.8 -72.3 -46.7 -10.8 -20.3 -14.7 60 61 A R H X S+ 0 0 156 -4,-1.9 4,-2.8 1,-0.2 5,-0.2 0.948 110.9 53.1 -57.7 -48.7 -14.0 -21.1 -16.6 61 62 A R H X S+ 0 0 148 -4,-3.5 4,-1.8 1,-0.2 -1,-0.2 0.868 110.3 48.1 -55.1 -39.6 -15.9 -18.7 -14.4 62 63 A I H X S+ 0 0 9 -4,-1.7 4,-2.4 -5,-0.3 -1,-0.2 0.974 111.3 49.2 -66.6 -52.2 -13.4 -15.9 -15.2 63 64 A E H < S+ 0 0 104 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.868 110.6 50.8 -54.6 -40.6 -13.5 -16.6 -19.0 64 65 A K H < S+ 0 0 189 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.925 118.6 38.0 -63.8 -43.1 -17.3 -16.6 -19.0 65 66 A A H < S+ 0 0 54 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.642 132.0 24.1 -84.4 -16.8 -17.4 -13.2 -17.1 66 67 A A >< + 0 0 12 -4,-2.4 3,-1.5 -5,-0.1 -1,-0.2 -0.458 62.4 166.3-151.1 73.9 -14.4 -11.6 -18.8 67 68 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.901 82.3 43.4 -53.3 -52.0 -13.6 -13.0 -22.3 68 69 A A T 3 S+ 0 0 101 2,-0.1 2,-0.7 -5,-0.0 -5,-0.1 0.188 79.6 134.6 -86.1 17.7 -11.2 -10.3 -23.4 69 70 A L < - 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0 0 10 0, 0.0 -91,-0.2 0, 0.0 -1,-0.1 -0.641 40.9-118.2 -97.4 161.9 -1.8 7.5 -11.2 94 95 A D S S+ 0 0 110 -93,-1.6 31,-0.7 -2,-0.2 2,-0.4 0.808 97.1 22.7 -70.2 -26.7 -2.0 9.8 -8.2 95 96 A I E -be 2 125A 49 -94,-1.3 -92,-2.5 29,-0.1 2,-0.4 -0.995 58.1-165.2-146.4 136.5 -2.6 6.8 -6.0 96 97 A I E -be 3 126A 0 29,-2.5 31,-2.7 -2,-0.4 2,-0.4 -0.972 13.8-170.7-117.0 133.8 -2.1 3.1 -6.1 97 98 A Q E -be 4 127A 25 -94,-2.5 -92,-2.6 -2,-0.4 2,-0.4 -0.994 4.0-162.2-128.6 125.8 -3.9 1.0 -3.5 98 99 A I E -be 5 128A 0 29,-2.2 31,-3.3 -2,-0.4 2,-0.2 -0.910 8.0-178.2-114.9 135.7 -3.2 -2.7 -3.0 99 100 A F E +b 6 0A 0 -94,-3.1 -92,-3.1 -2,-0.4 31,-0.2 -0.740 61.6 48.6-121.8 169.9 -5.4 -5.3 -1.4 100 101 A G S S+ 0 0 0 29,-0.5 -91,-0.5 -2,-0.2 -1,-0.2 0.906 72.6 134.4 64.3 40.5 -5.0 -9.0 -0.6 101 102 A I + 0 0 2 28,-0.5 2,-0.3 -3,-0.2 11,-0.2 0.458 51.8 59.2-101.0 -6.6 -1.6 -8.1 0.8 102 103 A T + 0 0 19 -92,-0.2 2,-0.3 27,-0.1 -89,-0.2 -0.861 60.6 133.1-122.6 157.5 -1.8 -10.1 4.0 103 104 A G - 0 0 27 -2,-0.3 6,-0.2 -94,-0.2 -94,-0.1 -0.975 65.4 -62.8-178.8-175.5 -2.1 -13.8 4.6 104 105 A G S S+ 0 0 34 -2,-0.3 2,-0.7 4,-0.1 458,-0.2 0.868 109.8 73.1 -57.4 -43.6 -1.0 -16.9 6.4 105 106 A R >> - 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