==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAR-10 3MEL . COMPND 2 MOLECULE: THIAMIN PYROPHOSPHOKINASE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR A.KUZIN,M.ABASIDZE,J.SEETHARAMAN,M.MAO,R.XIAO,C.CICCOSANTI,E . 853 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35855.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 614 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 21.1 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 84 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 4 0 2 1 6 0 3 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 8 1 14 2 1 11 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 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 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 88 0, 0.0 93,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.8 15.4 7.9 76.8 2 3 A R E -a 94 0A 117 91,-0.2 21,-2.6 19,-0.2 2,-0.4 -0.986 360.0-163.8-127.4 143.0 14.5 5.8 79.8 3 4 A V E -a 95 0A 0 91,-1.5 93,-2.6 -2,-0.4 2,-0.5 -0.978 8.8-150.5-122.4 139.7 11.8 3.2 80.2 4 5 A L E -ab 96 25A 1 20,-2.4 22,-3.0 -2,-0.4 2,-0.4 -0.936 9.8-167.2-112.8 124.4 10.6 1.8 83.5 5 6 A L E -ab 97 26A 0 91,-3.3 93,-2.6 -2,-0.5 2,-0.5 -0.879 4.8-156.5-112.1 139.8 9.2 -1.7 83.9 6 7 A V E -ab 98 27A 0 20,-2.5 22,-2.5 -2,-0.4 25,-0.2 -0.880 6.6-171.3-125.6 103.0 7.3 -3.0 87.0 7 8 A A - 0 0 10 91,-2.6 93,-0.2 -2,-0.5 21,-0.1 -0.127 45.9 -90.4 -73.1-176.3 7.0 -6.7 87.9 8 9 A G S S+ 0 0 32 19,-0.1 92,-0.1 23,-0.1 91,-0.1 0.276 78.5 130.6 -90.0 11.6 4.8 -7.9 90.7 9 10 A G S S- 0 0 1 90,-2.1 91,-0.1 1,-0.2 25,-0.1 -0.047 74.6 -82.4 -57.6 163.0 7.3 -7.7 93.5 10 11 A N > - 0 0 70 1,-0.1 3,-1.9 91,-0.1 -1,-0.2 -0.606 35.1-137.1 -66.5 126.8 6.5 -6.0 96.7 11 12 A P G > S+ 0 0 35 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.647 97.0 80.5 -59.4 -18.8 7.1 -2.2 96.1 12 13 A S G 3 S+ 0 0 70 1,-0.3 -2,-0.0 120,-0.0 -3,-0.0 0.757 93.2 48.6 -58.5 -25.2 8.8 -2.2 99.5 13 14 A D G < S+ 0 0 64 -3,-1.9 119,-2.8 119,-0.1 -1,-0.3 0.189 87.2 121.5-104.6 13.9 11.8 -3.6 97.8 14 15 A W < - 0 0 22 -3,-2.0 117,-0.2 117,-0.2 2,-0.1 -0.336 67.7-113.4 -67.7 153.8 11.8 -1.0 95.0 15 16 A P - 0 0 25 0, 0.0 2,-0.5 0, 0.0 117,-0.2 -0.428 49.7 -82.2 -73.0 166.1 14.8 1.2 94.4 16 17 A T - 0 0 126 115,-0.2 2,-0.4 116,-0.2 115,-0.0 -0.637 59.3-153.3 -65.3 124.6 14.1 4.8 95.1 17 18 A I - 0 0 36 -2,-0.5 -3,-0.0 -3,-0.1 -1,-0.0 -0.868 20.9-163.0-107.5 137.5 12.5 6.0 91.9 18 19 A E > - 0 0 129 -2,-0.4 3,-0.8 1,-0.1 4,-0.2 -0.964 7.8-163.4-113.2 113.2 12.4 9.4 90.2 19 20 A P G > S+ 0 0 56 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.796 82.5 69.2 -66.6 -38.4 9.6 9.5 87.6 20 21 A A G 3 S+ 0 0 97 1,-0.3 -2,-0.0 3,-0.1 0, 0.0 0.865 94.9 61.9 -43.7 -36.3 10.7 12.6 85.7 21 22 A T G < S+ 0 0 46 -3,-0.8 2,-0.3 -20,-0.1 -1,-0.3 0.722 94.0 73.2 -72.1 -21.2 13.6 10.4 84.5 22 23 A Y < - 0 0 35 -3,-2.0 -19,-0.2 -4,-0.2 3,-0.1 -0.759 53.3-171.4-100.3 140.6 11.3 7.9 82.7 23 24 A D S S+ 0 0 94 -21,-2.6 2,-0.3 -2,-0.3 -20,-0.2 0.303 78.5 27.4-105.2 3.4 9.5 8.6 79.4 24 25 A Y - 0 0 16 -22,-0.4 -20,-2.4 17,-0.1 2,-0.5 -0.887 67.7-148.4-169.8 128.5 7.3 5.5 79.4 25 26 A F E -b 4 0A 10 -2,-0.3 18,-2.4 -22,-0.2 19,-1.3 -0.935 12.6-166.8-115.5 128.7 5.9 3.3 82.2 26 27 A V E -bc 5 44A 0 -22,-3.0 -20,-2.5 -2,-0.5 2,-0.3 -0.945 4.3-158.5-120.4 121.8 5.4 -0.4 81.8 27 28 A G E -bc 6 45A 0 17,-3.1 19,-2.1 -2,-0.5 2,-0.5 -0.763 3.7-157.2 -96.2 143.3 3.3 -2.6 84.1 28 29 A I E > - c 0 46A 4 -22,-2.5 3,-3.0 -2,-0.3 19,-0.2 -0.967 54.8 -63.4-122.0 113.6 3.9 -6.4 84.2 29 30 A D T > S+ 0 0 23 17,-3.2 3,-2.0 -2,-0.5 4,-0.4 -0.224 130.2 6.4 49.7-122.2 1.0 -8.4 85.5 30 31 A R T >> S+ 0 0 79 1,-0.3 4,-1.4 2,-0.2 3,-0.6 0.658 120.6 75.3 -68.4 -14.6 0.4 -7.4 89.1 31 32 A G H <> S+ 0 0 0 -3,-3.0 4,-1.8 1,-0.2 -1,-0.3 0.738 83.0 69.5 -66.1 -23.3 3.1 -4.7 88.7 32 33 A C H <> S+ 0 0 0 -3,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.889 101.3 44.2 -58.7 -42.4 0.4 -2.8 86.8 33 34 A L H <> S+ 0 0 13 -3,-0.6 4,-2.9 -4,-0.4 5,-0.2 0.893 107.9 58.4 -70.7 -39.2 -1.6 -2.3 90.0 34 35 A H H < S+ 0 0 21 -4,-1.4 4,-0.2 1,-0.2 -2,-0.2 0.860 105.6 50.4 -58.9 -38.3 1.6 -1.4 92.0 35 36 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.5 2,-0.2 3,-0.7 0.918 113.7 43.7 -61.6 -47.6 2.2 1.5 89.6 36 37 A L H ><5S+ 0 0 33 -4,-1.4 3,-1.7 1,-0.3 -2,-0.2 0.854 109.3 54.6 -73.1 -35.2 -1.4 2.9 89.9 37 38 A E T 3<5S+ 0 0 141 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.543 107.1 54.9 -76.4 -2.2 -1.6 2.5 93.7 38 39 A A T < 5S- 0 0 43 -3,-0.7 -1,-0.3 -5,-0.2 -2,-0.2 0.055 117.6-115.7-113.4 19.5 1.6 4.6 93.7 39 40 A D T < 5S+ 0 0 162 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.732 73.2 132.9 55.9 27.3 -0.0 7.3 91.7 40 41 A L < - 0 0 29 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.629 60.5 -89.3-103.5 164.4 2.4 6.7 88.8 41 42 A P - 0 0 60 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.210 26.2-159.9 -70.7 162.2 1.5 6.4 85.1 42 43 A L + 0 0 10 21,-0.2 -16,-0.2 1,-0.1 3,-0.1 -0.900 25.3 154.8-140.3 107.8 0.7 3.1 83.3 43 44 A Q + 0 0 42 -18,-2.4 23,-0.4 -2,-0.4 2,-0.4 0.612 68.8 32.6-111.9 -18.3 1.2 3.3 79.6 44 45 A L E -c 26 0A 0 -19,-1.3 -17,-3.1 21,-0.2 2,-0.5 -0.960 64.1-166.5-142.3 119.3 1.8 -0.3 78.7 45 46 A A E +cd 27 67A 0 21,-2.9 23,-3.6 -2,-0.4 2,-0.4 -0.939 15.4 179.3-110.6 124.2 0.2 -3.3 80.5 46 47 A V E +cd 28 68A 0 -19,-2.1 -17,-3.2 -2,-0.5 2,-0.3 -0.959 27.0 56.4-132.3 142.5 1.7 -6.8 79.9 47 48 A G E S- d 0 69A 0 21,-1.4 23,-3.2 -2,-0.4 25,-0.0 -0.921 83.0 -80.4 140.7-169.1 1.1 -10.4 81.0 48 49 A D - 0 0 28 -2,-0.3 24,-0.2 21,-0.2 -1,-0.1 0.484 52.6-144.7-108.1 -13.9 -1.6 -13.0 81.2 49 50 A F > + 0 0 8 -3,-0.1 3,-1.2 1,-0.1 8,-0.1 0.703 52.3 140.3 60.8 25.0 -2.9 -11.3 84.3 50 51 A D T 3 + 0 0 110 1,-0.3 -1,-0.1 22,-0.0 -3,-0.0 0.734 67.0 62.4 -70.2 -21.7 -3.9 -14.5 85.9 51 52 A S T 3 S+ 0 0 60 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 0.718 94.3 86.1 -74.0 -15.3 -2.7 -13.2 89.2 52 53 A L S < S- 0 0 18 -3,-1.2 -22,-0.0 1,-0.1 -23,-0.0 -0.608 78.5-120.4 -94.2 143.7 -5.4 -10.5 89.0 53 54 A S > - 0 0 55 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.258 33.3-108.4 -66.1 161.5 -9.1 -10.5 90.0 54 55 A R T 4 S+ 0 0 239 1,-0.2 4,-0.4 2,-0.2 -1,-0.1 0.849 122.7 48.1 -62.0 -29.3 -11.7 -9.8 87.4 55 56 A E T > S+ 0 0 165 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.841 110.2 48.7 -80.5 -36.1 -12.2 -6.4 89.0 56 57 A E H > S+ 0 0 60 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.884 110.8 51.8 -70.9 -36.9 -8.6 -5.5 89.2 57 58 A Y H < S+ 0 0 37 -4,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.618 105.6 55.3 -74.7 -15.4 -8.1 -6.4 85.5 58 59 A H H > S+ 0 0 115 -4,-0.4 4,-1.6 -5,-0.2 3,-0.4 0.876 108.7 48.6 -78.6 -40.1 -11.0 -4.3 84.5 59 60 A F H X S+ 0 0 105 -4,-1.5 4,-1.6 1,-0.2 -2,-0.2 0.814 109.9 50.7 -67.3 -33.0 -9.3 -1.3 86.3 60 61 A V H X S+ 0 0 0 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.691 108.7 54.2 -77.0 -17.9 -6.0 -2.1 84.5 61 62 A Q H 4 S+ 0 0 24 -4,-0.4 -2,-0.2 -3,-0.4 -1,-0.2 0.809 110.5 42.4 -89.0 -31.8 -7.8 -2.1 81.2 62 63 A E H < S+ 0 0 135 -4,-1.6 -2,-0.2 1,-0.1 -3,-0.1 0.890 120.4 43.9 -75.6 -42.2 -9.5 1.3 81.5 63 64 A T H < S+ 0 0 56 -4,-1.6 -21,-0.2 -5,-0.2 -2,-0.2 0.923 96.2 75.4 -74.8 -49.8 -6.3 2.9 82.8 64 65 A T < - 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