==== 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 TRANSFERASE 15-OCT-09 3K94 . COMPND 2 MOLECULE: THIAMIN PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS THERMODENITRIFICANS; . AUTHOR A.KUZIN,M.SU,J.SEETHARAMAN,J.JANJUA,R.XIAO,D.J.PATEL,C.CICCO . 431 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23099.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 20.0 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 . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 32 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 15.5 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 0 2 1 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 4 0 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 0 PARALLEL BRIDGES PER LADDER . 6 0 6 1 0 6 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 . 1 1 1 0 0 0 0 0 2 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 1 A X 0 0 89 0, 0.0 93,-2.2 0, 0.0 94,-0.8 0.000 360.0 360.0 360.0 139.8 -8.6 60.5 34.8 2 2 A I E -ab 25 95A 21 22,-3.3 24,-3.5 91,-0.2 2,-0.5 -0.979 360.0-152.8-122.5 133.6 -10.1 57.3 36.1 3 3 A I E -ab 26 96A 0 92,-2.4 94,-2.4 -2,-0.4 2,-0.6 -0.927 8.8-171.5-111.6 123.6 -13.8 56.8 36.9 4 4 A H E -ab 27 97A 2 22,-2.6 24,-2.7 -2,-0.5 2,-0.5 -0.960 5.5-164.7-117.2 116.2 -14.9 54.4 39.5 5 5 A I E -ab 28 98A 0 92,-3.0 94,-3.4 -2,-0.6 2,-0.6 -0.887 3.1-160.3-107.7 127.0 -18.6 53.7 39.8 6 6 A V E -ab 29 99A 0 22,-3.2 24,-2.6 -2,-0.5 94,-0.2 -0.913 13.8-172.9-110.9 109.0 -20.0 52.0 42.8 7 7 A G - 0 0 3 92,-2.9 94,-0.1 -2,-0.6 29,-0.1 -0.114 35.7 -96.2 -87.9-169.7 -23.4 50.4 42.4 8 8 A G S S+ 0 0 43 24,-0.1 3,-0.2 25,-0.1 93,-0.1 0.093 70.4 128.3-104.4 23.7 -25.8 48.8 44.9 9 9 A G S S- 0 0 19 91,-2.0 94,-0.1 1,-0.2 95,-0.1 -0.198 78.6 -47.5 -68.3 170.2 -25.1 45.1 44.6 10 10 A P > - 0 0 35 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.106 52.8-139.6 -44.3 121.5 -24.3 43.0 47.7 11 11 A R G > S+ 0 0 150 1,-0.3 3,-1.4 2,-0.2 -2,-0.1 0.776 96.0 65.4 -55.6 -32.8 -21.7 44.8 49.7 12 12 A E G 3 S+ 0 0 123 1,-0.3 -1,-0.3 88,-0.0 117,-0.1 0.712 92.4 63.5 -70.5 -16.1 -19.7 41.7 50.6 13 13 A L G < S+ 0 0 28 -3,-1.7 116,-2.8 89,-0.1 -1,-0.3 0.606 81.2 102.0 -84.1 -10.5 -18.7 41.2 46.9 14 14 A L S < S- 0 0 12 -3,-1.4 114,-0.1 -4,-0.3 2,-0.1 -0.459 70.6-130.5 -71.5 140.0 -16.8 44.5 46.8 15 15 A P - 0 0 10 0, 0.0 2,-0.7 0, 0.0 114,-0.1 -0.335 50.9 -72.6 -69.8 173.5 -13.0 44.4 47.0 16 16 A D > - 0 0 66 1,-0.2 3,-1.7 113,-0.1 4,-0.2 -0.611 47.2-153.8 -69.2 109.3 -11.4 46.8 49.5 17 17 A L G > S+ 0 0 10 -2,-0.7 3,-2.2 1,-0.3 4,-0.3 0.742 85.3 74.8 -66.2 -24.0 -12.0 50.1 47.6 18 18 A R G > S+ 0 0 168 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.812 92.6 56.8 -52.5 -30.7 -9.0 51.8 49.3 19 19 A F G < S+ 0 0 132 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.570 108.0 47.9 -79.7 -7.9 -6.8 49.7 46.9 20 20 A Y G < S+ 0 0 32 -3,-2.2 -1,-0.2 -4,-0.2 2,-0.2 0.284 91.5 101.4-114.4 6.3 -8.7 51.2 44.0 21 21 A D < + 0 0 74 -3,-0.9 2,-0.3 -4,-0.3 3,-0.1 -0.587 40.9 150.4 -90.7 157.6 -8.5 54.9 45.1 22 22 A G > - 0 0 30 -2,-0.2 3,-1.7 3,-0.2 -20,-0.1 -0.976 58.3 -94.8-173.5 168.6 -6.0 57.4 43.7 23 23 A E T 3 S+ 0 0 207 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.858 125.0 48.7 -63.1 -33.6 -5.5 61.1 43.0 24 24 A D T 3 S+ 0 0 88 -23,-0.1 -22,-3.3 -3,-0.1 2,-0.6 0.324 91.0 106.8 -89.7 8.5 -6.7 60.5 39.4 25 25 A V E < -a 2 0A 22 -3,-1.7 2,-0.6 -24,-0.2 -22,-0.2 -0.807 49.3-167.1 -97.6 118.9 -9.8 58.6 40.5 26 26 A X E -a 3 0A 50 -24,-3.5 -22,-2.6 -2,-0.6 2,-0.3 -0.918 18.3-148.7 -96.7 118.8 -13.2 60.2 40.3 27 27 A W E -a 4 0A 9 -2,-0.6 18,-2.2 16,-0.4 19,-0.7 -0.684 11.3-165.5 -90.0 146.1 -15.7 58.1 42.3 28 28 A V E -ac 5 46A 0 -24,-2.7 -22,-3.2 -2,-0.3 2,-0.4 -0.997 9.0-143.4-135.8 129.3 -19.4 57.9 41.3 29 29 A G E -ac 6 47A 0 17,-2.0 19,-2.4 -2,-0.4 2,-0.4 -0.743 12.4-173.1 -96.7 140.4 -22.2 56.6 43.5 30 30 A V E > - c 0 48A 3 -24,-2.6 3,-2.4 -2,-0.4 19,-0.2 -0.977 59.1 -47.5-131.4 120.5 -25.2 54.6 42.2 31 31 A D T > S- 0 0 50 17,-2.3 3,-1.9 -2,-0.4 4,-0.3 -0.331 131.1 -5.2 61.5-140.9 -28.1 53.7 44.5 32 32 A R T >> S+ 0 0 78 1,-0.3 4,-1.4 2,-0.2 3,-0.8 0.610 119.6 86.8 -54.1 -18.2 -26.8 52.3 47.8 33 33 A G H <> S+ 0 0 0 -3,-2.4 4,-2.1 1,-0.2 -1,-0.3 0.851 80.2 62.3 -54.1 -33.1 -23.3 52.5 46.2 34 34 A T H <> S+ 0 0 6 -3,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.878 100.8 50.9 -61.7 -38.8 -23.3 56.1 47.5 35 35 A X H <> S+ 0 0 1 -3,-0.8 4,-2.5 -4,-0.3 -1,-0.2 0.865 107.3 53.4 -65.4 -38.5 -23.5 54.9 51.1 36 36 A T H X S+ 0 0 15 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.911 109.5 49.1 -64.0 -41.7 -20.7 52.5 50.5 37 37 A L H X>S+ 0 0 0 -4,-2.1 5,-2.6 2,-0.2 4,-0.8 0.920 110.8 48.9 -64.4 -44.6 -18.5 55.4 49.2 38 38 A L H ><5S+ 0 0 26 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.919 110.6 50.7 -63.5 -42.3 -19.4 57.6 52.2 39 39 A E H 3<5S+ 0 0 110 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.848 109.5 51.3 -61.0 -34.5 -18.6 54.8 54.6 40 40 A A H 3<5S- 0 0 44 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.630 119.3-115.2 -77.0 -12.9 -15.2 54.3 52.9 41 41 A G T <<5S+ 0 0 60 -3,-0.9 2,-0.6 -4,-0.8 -3,-0.2 0.700 74.3 127.9 83.9 22.7 -14.6 58.1 53.2 42 42 A F < - 0 0 31 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.950 50.7-145.9-109.5 117.1 -14.7 58.9 49.5 43 43 A R - 0 0 145 -2,-0.6 -16,-0.4 -3,-0.1 2,-0.2 -0.743 20.5-130.1 -79.9 125.7 -17.0 61.7 48.4 44 44 A P - 0 0 4 0, 0.0 26,-0.2 0, 0.0 -16,-0.2 -0.495 1.9-141.4 -71.7 141.7 -18.4 61.0 45.0 45 45 A V S S+ 0 0 68 -18,-2.2 2,-0.3 1,-0.3 -17,-0.2 0.636 88.9 3.7 -74.5 -14.0 -18.2 63.8 42.4 46 46 A R E -c 28 0A 49 -19,-0.7 -17,-2.0 23,-0.1 2,-0.3 -0.959 65.7-155.2-169.2 146.3 -21.7 62.7 41.3 47 47 A A E -cd 29 71A 3 23,-2.7 25,-2.8 -2,-0.3 2,-0.4 -0.957 7.1-151.4-132.0 152.2 -24.4 60.2 42.3 48 48 A F E +cd 30 72A 10 -19,-2.4 -17,-2.3 -2,-0.3 2,-0.2 -0.981 50.6 44.1-127.7 131.5 -27.2 58.5 40.3 49 49 A G S S- 0 0 4 23,-2.3 2,-0.3 -2,-0.4 -2,-0.1 -0.784 77.8 -65.3 134.0-176.8 -30.6 57.3 41.6 50 50 A D > - 0 0 70 -2,-0.2 3,-0.5 23,-0.1 4,-0.1 -0.813 24.3-135.3-111.1 152.9 -33.4 58.3 43.9 51 51 A F G > S+ 0 0 64 -2,-0.3 3,-1.7 1,-0.2 8,-0.1 0.773 106.5 67.0 -73.7 -27.6 -33.5 58.9 47.6 52 52 A D G 3 S+ 0 0 161 1,-0.3 -1,-0.2 7,-0.0 4,-0.1 0.816 93.9 62.0 -55.1 -30.9 -36.8 56.9 47.7 53 53 A S G < S+ 0 0 57 -3,-0.5 -1,-0.3 2,-0.1 -2,-0.2 0.540 92.8 82.3 -76.5 -8.8 -34.5 53.9 46.7 54 54 A L S < S- 0 0 19 -3,-1.7 5,-0.1 1,-0.1 -23,-0.0 -0.671 91.3 -94.3-100.6 152.1 -32.4 54.1 49.9 55 55 A P >> - 0 0 46 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.348 44.3-109.7 -57.4 144.8 -33.1 52.7 53.4 56 56 A A H 3> S+ 0 0 73 1,-0.3 4,-1.3 2,-0.2 3,-0.4 0.851 115.7 44.2 -48.5 -54.2 -34.7 55.3 55.7 57 57 A E H 3> S+ 0 0 125 1,-0.2 4,-3.3 2,-0.2 -1,-0.3 0.823 109.9 58.8 -63.1 -32.3 -31.8 56.0 58.0 58 58 A D H <> S+ 0 0 17 -3,-0.7 4,-2.4 2,-0.2 5,-0.2 0.857 101.0 53.5 -67.4 -37.2 -29.4 56.1 55.0 59 59 A V H X S+ 0 0 25 -4,-1.6 4,-2.2 -3,-0.4 -1,-0.2 0.852 114.4 43.1 -65.1 -36.2 -31.4 59.0 53.4 60 60 A V H X S+ 0 0 92 -4,-1.3 4,-1.5 2,-0.2 5,-0.2 0.978 113.6 50.4 -67.0 -59.3 -31.0 60.9 56.7 61 61 A K H X S+ 0 0 113 -4,-3.3 4,-0.9 1,-0.2 -2,-0.2 0.800 118.4 39.7 -47.3 -38.7 -27.3 59.9 57.1 62 62 A L H X S+ 0 0 4 -4,-2.4 4,-2.3 2,-0.2 3,-0.2 0.913 117.5 45.2 -81.4 -48.1 -26.6 61.0 53.6 63 63 A Q H < S+ 0 0 104 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.552 113.1 56.7 -71.9 -6.7 -28.7 64.2 53.5 64 64 A Q H < S+ 0 0 141 -4,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.802 121.2 20.0 -95.0 -35.3 -27.3 65.0 56.9 65 65 A A H < S+ 0 0 53 -4,-0.9 -2,-0.2 -5,-0.2 -3,-0.1 0.602 135.9 31.7-111.8 -18.0 -23.6 65.0 56.2 66 66 A F >< + 0 0 51 -4,-2.3 3,-1.2 -5,-0.1 -2,-0.1 -0.383 62.6 146.8-140.2 62.6 -23.6 65.5 52.4 67 67 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.762 71.4 62.0 -69.9 -28.7 -26.6 67.6 51.4 68 68 A D T 3 S+ 0 0 153 -3,-0.1 2,-0.1 2,-0.1 -5,-0.1 0.284 73.2 136.2 -83.2 11.3 -24.8 69.3 48.5 69 69 A L < - 0 0 21 -3,-1.2 2,-1.0 -7,-0.2 -24,-0.1 -0.399 61.0-123.5 -62.0 129.7 -24.3 65.9 46.7 70 70 A D - 0 0 72 -26,-0.2 -23,-2.7 -2,-0.1 2,-0.5 -0.661 37.4-175.3 -77.4 101.1 -25.0 66.2 43.0 71 71 A V E -d 47 0A 43 -2,-1.0 -23,-0.2 -25,-0.2 -25,-0.0 -0.887 14.7-159.5-109.7 126.5 -27.7 63.6 42.4 72 72 A W E -d 48 0A 103 -25,-2.8 -23,-2.3 -2,-0.5 3,-0.1 -0.905 23.5-125.5-107.7 120.0 -29.1 62.7 39.0 73 73 A P - 0 0 75 0, 0.0 -23,-0.1 0, 0.0 -1,-0.0 -0.051 31.6 -90.1 -62.9 157.2 -32.5 60.9 39.0 74 74 A A - 0 0 38 1,-0.1 2,-0.2 -26,-0.1 5,-0.1 -0.198 48.1-140.6 -56.8 157.9 -33.3 57.6 37.3 75 75 A E B > -J 78 0B 80 3,-0.5 3,-1.4 4,-0.1 2,-0.1 -0.741 29.6 -61.7-123.4 173.5 -34.4 57.8 33.7 76 76 A K T 3 S- 0 0 127 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.296 112.1 -20.2 -57.1 119.4 -36.9 56.2 31.3 77 77 A D T 3 S+ 0 0 172 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.833 112.3 113.6 50.3 38.5 -36.3 52.5 30.8 78 78 A K B < -J 75 0B 64 -3,-1.4 -3,-0.5 4,-0.0 -1,-0.2 -0.999 65.2-124.9-137.8 137.8 -32.7 52.9 32.0 79 79 A T > - 0 0 68 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.374 28.3-115.4 -73.4 161.8 -30.9 51.4 35.0 80 80 A D H > S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.878 120.2 55.5 -65.1 -36.6 -29.2 53.9 37.3 81 81 A X H > S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.899 105.2 54.1 -60.9 -40.5 -25.9 52.1 36.4 82 82 A E H > S+ 0 0 39 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.953 108.5 45.2 -59.6 -54.1 -26.7 52.8 32.8 83 83 A I H X S+ 0 0 6 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.898 113.7 52.2 -61.1 -37.1 -27.2 56.6 33.2 84 84 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.941 113.2 42.5 -62.1 -49.2 -24.0 56.7 35.3 85 85 A L H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.880 108.2 60.1 -65.1 -38.1 -22.0 54.9 32.6 86 86 A D H X S+ 0 0 22 -4,-3.1 4,-0.7 -5,-0.2 -1,-0.2 0.914 112.2 40.8 -56.6 -42.1 -23.5 56.9 29.9 87 87 A W H >< S+ 0 0 40 -4,-1.8 3,-0.9 -5,-0.2 4,-0.4 0.926 112.8 53.4 -67.3 -49.1 -22.1 60.0 31.6 88 88 A A H >< S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.3 5,-0.3 0.898 104.8 55.2 -55.3 -43.9 -18.8 58.3 32.5 89 89 A V H >< S+ 0 0 9 -4,-3.0 3,-0.8 1,-0.3 -1,-0.3 0.782 102.0 59.0 -63.1 -26.7 -18.2 57.4 28.9 90 90 A E T << S+ 0 0 146 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.566 91.4 72.0 -75.9 -8.6 -18.6 61.0 27.8 91 91 A Q T < S- 0 0 59 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.1 0.321 100.8-121.6 -95.4 8.6 -15.7 62.2 30.1 92 92 A T < + 0 0 129 -3,-0.8 2,-0.3 1,-0.2 -3,-0.1 0.967 46.9 177.9 49.1 63.3 -12.8 60.8 28.1 93 93 A A - 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