==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-JUL-10 3O15 . COMPND 2 MOLECULE: THIAMINE-PHOSPHATE PYROPHOSPHORYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR K.M.MCCULLOCH,J.W.HANES,S.ABDELWAHED,N.MAHANTA,A.HAZRA,K.ISH . 219 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10331.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 150 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 8 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 34.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.7 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 1 0 3 1 0 1 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 5 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 1 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 15 A T 0 0 159 0, 0.0 3,-0.1 0, 0.0 109,-0.1 0.000 360.0 360.0 360.0 176.3 34.9 39.1 -4.6 2 16 A R - 0 0 94 1,-0.1 109,-0.1 107,-0.1 110,-0.1 -0.198 360.0 -79.1 -68.1 166.1 31.5 38.6 -3.0 3 17 A I - 0 0 37 107,-0.4 -1,-0.1 1,-0.1 2,-0.1 -0.306 53.8-105.0 -64.5 150.2 31.1 38.5 0.8 4 18 A S > - 0 0 64 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.482 20.0-122.0 -78.4 152.1 32.2 35.2 2.5 5 19 A R H > S+ 0 0 93 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.898 112.7 53.5 -57.2 -41.8 29.5 32.9 3.8 6 20 A E H > S+ 0 0 146 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.922 111.7 42.2 -61.4 -47.8 31.0 33.1 7.2 7 21 A M H > S+ 0 0 105 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.894 111.4 55.9 -68.4 -39.2 30.9 36.9 7.4 8 22 A M H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.913 106.1 51.6 -59.2 -42.3 27.5 37.1 5.9 9 23 A K H < S+ 0 0 61 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.863 108.9 50.7 -63.5 -35.6 26.2 34.8 8.6 10 24 A E H >< S+ 0 0 104 -4,-1.4 3,-1.0 1,-0.2 4,-0.3 0.892 107.8 53.1 -69.0 -38.7 27.7 37.0 11.3 11 25 A L H 3< S+ 0 0 28 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.819 101.6 60.1 -65.8 -31.6 26.0 40.1 9.8 12 26 A L T >< S+ 0 0 0 -4,-1.5 3,-0.7 1,-0.2 179,-0.4 0.608 75.5 100.2 -73.9 -12.0 22.6 38.6 9.8 13 27 A S T < S+ 0 0 7 -3,-1.0 178,-2.1 -4,-0.4 2,-0.5 0.878 101.2 7.3 -39.4 -65.7 22.5 38.1 13.6 14 28 A V E 3 S-a 191 0A 0 -3,-0.4 26,-2.1 -4,-0.3 27,-1.2 -0.827 79.6-176.2-126.7 90.7 20.4 41.2 14.4 15 29 A Y E < -ab 192 41A 2 176,-2.5 178,-1.7 -3,-0.7 2,-0.4 -0.755 8.0-161.4 -94.5 95.5 19.2 42.6 11.1 16 30 A F E -ab 193 42A 1 25,-2.0 27,-2.2 -2,-0.9 2,-0.4 -0.624 5.9-169.9 -81.7 130.7 17.2 45.8 11.8 17 31 A I E + b 0 43A 5 176,-2.5 2,-0.3 -2,-0.4 181,-0.2 -0.966 16.1 157.8-119.9 133.6 14.9 47.0 9.0 18 32 A M E - b 0 44A 0 25,-2.2 27,-1.9 -2,-0.4 2,-0.3 -0.983 25.7-173.5-162.2 149.6 13.2 50.4 9.0 19 33 A G > - 0 0 0 -2,-0.3 3,-1.8 25,-0.2 27,-0.2 -0.828 49.4 -98.4-128.5 166.8 11.6 53.3 7.1 20 34 A S G > S+ 0 0 19 -2,-0.3 3,-0.6 1,-0.3 26,-0.1 0.697 120.2 59.8 -62.5 -19.8 10.5 56.6 8.5 21 35 A N G 3 S+ 0 0 53 1,-0.2 -1,-0.3 26,-0.2 28,-0.1 0.319 86.7 75.1 -92.2 8.5 6.9 55.4 8.8 22 36 A N G < S+ 0 0 13 -3,-1.8 2,-0.3 1,-0.1 -1,-0.2 0.356 97.8 43.6-100.0 4.3 7.7 52.5 11.2 23 37 A T < - 0 0 20 -3,-0.6 176,-0.1 2,-0.1 -1,-0.1 -0.996 60.7-148.6-148.3 148.0 8.2 54.8 14.2 24 38 A K S S+ 0 0 219 -2,-0.3 2,-0.1 174,-0.2 175,-0.1 0.418 85.4 72.2 -93.8 -1.2 6.4 57.8 15.8 25 39 A A S S- 0 0 58 173,-0.3 -2,-0.1 1,-0.1 3,-0.0 -0.306 110.9 -55.9 -98.8-173.0 9.7 59.1 17.1 26 40 A D > - 0 0 88 1,-0.1 4,-2.0 -2,-0.1 5,-0.2 -0.554 48.6-146.1 -69.8 122.0 12.6 60.7 15.1 27 41 A P H > S+ 0 0 28 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.910 95.3 48.6 -53.4 -52.2 13.5 58.1 12.4 28 42 A V H > S+ 0 0 25 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.895 111.5 50.3 -59.6 -41.9 17.3 58.9 12.3 29 43 A T H > S+ 0 0 50 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.888 107.6 53.3 -65.3 -38.9 17.5 58.7 16.1 30 44 A V H X S+ 0 0 3 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.907 110.1 48.4 -62.6 -41.4 15.8 55.4 16.2 31 45 A V H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.919 111.2 49.7 -65.1 -42.8 18.3 54.0 13.7 32 46 A Q H X S+ 0 0 94 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.863 111.0 50.0 -64.4 -36.8 21.2 55.4 15.7 33 47 A K H X S+ 0 0 83 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.893 108.8 51.7 -69.0 -39.3 19.9 53.9 18.9 34 48 A A H X>S+ 0 0 0 -4,-2.1 5,-2.4 2,-0.2 4,-1.4 0.899 112.8 45.9 -63.5 -40.4 19.5 50.5 17.2 35 49 A L H <5S+ 0 0 15 -4,-2.1 3,-0.2 2,-0.2 -2,-0.2 0.915 111.5 50.9 -68.8 -43.5 23.1 50.6 16.0 36 50 A K H <5S+ 0 0 156 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.895 109.7 52.9 -61.1 -37.7 24.4 51.7 19.4 37 51 A G H <5S- 0 0 7 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.803 131.0 -82.2 -69.1 -32.0 22.5 48.8 21.0 38 52 A G T <5 + 0 0 16 -4,-1.4 -3,-0.2 -3,-0.2 -24,-0.2 0.481 64.6 158.5 144.2 3.3 23.9 46.1 18.8 39 53 A A < - 0 0 5 -5,-2.4 -24,-0.2 1,-0.2 -1,-0.1 -0.320 24.5-160.3 -54.9 136.1 22.2 45.7 15.4 40 54 A T S S+ 0 0 16 -26,-2.1 2,-0.3 1,-0.2 -25,-0.2 0.532 70.6 16.6 -98.1 -8.9 24.6 44.0 13.1 41 55 A L E -b 15 0A 0 -27,-1.2 -25,-2.0 32,-0.1 2,-0.4 -0.971 65.8-154.3-159.9 147.6 23.0 45.0 9.8 42 56 A Y E -bc 16 75A 0 32,-1.4 34,-2.9 -2,-0.3 2,-0.5 -0.995 1.0-159.1-134.0 137.6 20.6 47.7 8.7 43 57 A Q E -bc 17 76A 5 -27,-2.2 -25,-2.2 -2,-0.4 2,-0.8 -0.961 15.6-139.5-118.2 126.0 18.2 47.8 5.8 44 58 A F E +bc 18 77A 3 32,-3.4 34,-2.3 -2,-0.5 2,-0.5 -0.738 32.1 168.6 -82.9 109.6 16.7 51.1 4.4 45 59 A R + 0 0 28 -27,-1.9 2,-0.7 -2,-0.8 34,-0.1 -0.879 7.0 172.1-129.5 98.2 13.1 50.2 3.6 46 60 A E + 0 0 18 -2,-0.5 2,-0.3 32,-0.2 -27,-0.1 -0.843 29.3 123.2-110.6 95.1 10.9 53.2 2.9 47 61 A K + 0 0 75 -2,-0.7 -26,-0.2 2,-0.1 2,-0.1 -0.891 29.8 46.3-144.7 175.7 7.5 52.1 1.7 48 62 A G S > S- 0 0 64 -2,-0.3 3,-0.9 3,-0.1 2,-0.3 -0.458 93.9 -16.1 89.8-163.9 3.7 52.2 2.2 49 63 A G T 3 S+ 0 0 64 1,-0.2 3,-0.1 -2,-0.1 -2,-0.1 -0.600 129.0 14.2 -83.1 138.3 1.5 55.2 2.9 50 64 A D T 3 S+ 0 0 150 -2,-0.3 -1,-0.2 1,-0.2 3,-0.1 0.594 87.2 155.7 77.1 13.9 3.1 58.5 4.0 51 65 A A < - 0 0 25 -3,-0.9 -1,-0.2 1,-0.1 6,-0.1 -0.358 51.2 -98.8 -68.5 151.7 6.5 57.2 3.0 52 66 A L - 0 0 58 4,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.418 44.8-167.1 -69.9 148.9 9.1 59.9 2.3 53 67 A T >> - 0 0 109 -2,-0.1 3,-0.9 -3,-0.1 4,-0.8 -0.903 41.3 -8.5-134.7 163.1 9.6 60.7 -1.4 54 68 A G H 3> S- 0 0 50 -2,-0.3 4,-2.1 1,-0.2 3,-0.5 -0.147 125.5 -4.3 54.7-138.6 12.1 62.6 -3.6 55 69 A E H 3> S+ 0 0 146 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.854 133.7 56.8 -55.8 -40.1 14.7 64.7 -1.9 56 70 A A H <> S+ 0 0 50 -3,-0.9 4,-1.7 1,-0.2 -1,-0.2 0.876 108.2 48.4 -61.4 -37.8 13.3 64.1 1.6 57 71 A R H X S+ 0 0 52 -4,-0.8 4,-2.6 -3,-0.5 -2,-0.2 0.920 111.8 48.7 -68.0 -44.1 13.7 60.3 1.0 58 72 A I H X S+ 0 0 52 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.912 109.4 52.3 -62.4 -44.5 17.3 60.7 -0.2 59 73 A K H X S+ 0 0 88 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.877 111.4 46.5 -60.9 -39.8 18.2 62.9 2.8 60 74 A F H X S+ 0 0 10 -4,-1.7 4,-2.8 -5,-0.2 5,-0.2 0.951 112.5 50.8 -67.2 -46.8 16.9 60.3 5.2 61 75 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.904 110.6 49.4 -54.5 -45.7 18.7 57.6 3.4 62 76 A E H X S+ 0 0 79 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.869 112.1 47.7 -63.3 -39.0 21.9 59.5 3.5 63 77 A K H X S+ 0 0 109 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.892 111.7 49.8 -69.6 -40.5 21.6 60.1 7.2 64 78 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.911 111.2 49.7 -63.6 -42.7 20.8 56.5 7.9 65 79 A Q H X S+ 0 0 13 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.830 108.1 53.7 -65.9 -32.9 23.8 55.4 5.9 66 80 A A H X S+ 0 0 38 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.906 107.8 49.7 -69.3 -40.9 26.0 57.9 7.8 67 81 A A H X S+ 0 0 8 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.899 111.0 51.0 -63.3 -39.9 24.9 56.4 11.1 68 82 A C H X>S+ 0 0 0 -4,-2.0 5,-2.5 2,-0.2 4,-0.7 0.940 110.1 48.8 -62.4 -46.9 25.7 52.9 9.7 69 83 A R H ><5S+ 0 0 138 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.925 110.8 50.1 -58.0 -47.4 29.2 54.0 8.6 70 84 A E H 3<5S+ 0 0 165 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.762 113.7 45.6 -64.8 -25.1 29.9 55.6 12.0 71 85 A A H 3<5S- 0 0 51 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.481 112.1-120.6 -95.3 -4.6 28.8 52.4 13.8 72 86 A G T <<5 + 0 0 66 -3,-1.0 -3,-0.2 -4,-0.7 -2,-0.1 0.801 68.2 134.1 70.1 30.0 30.8 50.2 11.3 73 87 A V < - 0 0 20 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.2 -0.917 60.1-106.9-113.7 136.9 27.6 48.3 10.2 74 88 A P - 0 0 24 0, 0.0 -32,-1.4 0, 0.0 2,-0.6 -0.248 27.1-134.4 -61.6 149.9 26.8 47.6 6.5 75 89 A F E -c 42 0A 0 -34,-0.1 15,-1.9 -32,-0.1 16,-1.2 -0.931 20.5-168.2-111.1 118.3 24.0 49.6 4.9 76 90 A I E -cd 43 91A 0 -34,-2.9 -32,-3.4 -2,-0.6 2,-0.4 -0.882 8.9-148.0-109.6 138.5 21.5 47.7 2.8 77 91 A V E -cd 44 92A 0 14,-2.4 16,-2.4 -2,-0.4 2,-0.4 -0.867 14.5-131.9-106.0 136.1 18.9 49.2 0.4 78 92 A N E S- d 0 93A 20 -34,-2.3 2,-2.8 -2,-0.4 -32,-0.2 -0.745 71.1 -32.8 -89.7 131.7 15.5 47.6 -0.2 79 93 A D S S+ 0 0 38 14,-3.4 2,-1.4 -2,-0.4 3,-0.1 -0.161 104.0 105.3 62.3 -48.6 14.4 47.2 -3.8 80 94 A D > + 0 0 45 -2,-2.8 4,-2.4 1,-0.2 5,-0.2 -0.496 37.6 173.3 -71.6 90.2 16.0 50.4 -5.3 81 95 A V H > S+ 0 0 27 -2,-1.4 4,-2.5 1,-0.2 5,-0.2 0.916 80.1 53.0 -62.2 -43.2 18.9 49.1 -7.3 82 96 A E H > S+ 0 0 133 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.901 111.3 45.7 -58.2 -45.6 19.6 52.6 -8.8 83 97 A L H > S+ 0 0 7 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.924 109.8 54.7 -65.4 -44.3 19.7 54.2 -5.3 84 98 A A H X>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 4,-0.7 0.934 113.3 42.4 -54.7 -47.4 21.9 51.4 -4.0 85 99 A L H ><5S+ 0 0 64 -4,-2.5 3,-0.7 3,-0.2 -2,-0.2 0.932 114.7 50.7 -65.8 -45.4 24.4 52.1 -6.8 86 100 A N H 3<5S+ 0 0 128 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.905 115.7 40.7 -58.9 -45.7 24.1 55.9 -6.4 87 101 A L H 3<5S- 0 0 21 -4,-3.3 -1,-0.2 -5,-0.1 -2,-0.2 0.528 107.4-123.9 -82.0 -5.3 24.7 55.8 -2.6 88 102 A K T <<5 - 0 0 158 -4,-0.7 -3,-0.2 -3,-0.7 -4,-0.1 0.939 44.5-172.1 60.6 45.7 27.4 53.2 -2.9 89 103 A A < - 0 0 6 -5,-2.6 -13,-0.2 -6,-0.2 -1,-0.1 -0.207 32.7-122.6 -66.5 162.3 25.4 51.0 -0.5 90 104 A D S S- 0 0 65 -15,-1.9 22,-2.6 1,-0.2 2,-0.3 0.675 83.3 -16.5 -81.0 -17.4 26.9 47.8 0.9 91 105 A G E -de 76 112A 0 -16,-1.2 -14,-2.4 20,-0.2 2,-0.3 -0.990 54.0-127.4-171.2 178.3 24.0 45.8 -0.5 92 106 A I E -de 77 113A 0 20,-2.4 22,-2.7 -2,-0.3 2,-0.4 -0.993 11.8-152.7-142.6 143.7 20.5 45.5 -1.9 93 107 A H E -de 78 114A 13 -16,-2.4 -14,-3.4 -2,-0.3 2,-0.3 -0.983 19.2-177.8-120.2 130.0 17.5 43.3 -0.9 94 108 A I E - e 0 115A 2 20,-2.8 22,-2.1 -2,-0.4 2,-0.1 -0.898 15.7-137.6-127.7 156.6 14.9 42.3 -3.4 95 109 A G > - 0 0 13 -2,-0.3 4,-0.8 20,-0.2 6,-0.1 -0.376 35.2 -96.3-100.5-176.4 11.7 40.3 -3.5 96 110 A Q T 4 S+ 0 0 81 1,-0.2 5,-0.1 2,-0.1 -1,-0.0 0.816 121.4 34.5 -72.0 -32.9 10.3 37.7 -5.9 97 111 A E T 4 S+ 0 0 187 1,-0.1 -1,-0.2 3,-0.1 3,-0.0 0.670 103.7 75.1 -95.2 -21.1 8.1 40.1 -8.0 98 112 A D T 4 S- 0 0 81 1,-0.1 2,-0.3 3,-0.0 -2,-0.1 0.844 106.4 -35.1 -61.8 -39.5 10.4 43.1 -7.8 99 113 A A < - 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