==== 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 19-NOV-10 3PNK . COMPND 2 MOLECULE: PTS-DEPENDENT DIHYDROXYACETONE KINASE, DIHYDROXYA . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR R.SHI,L.MCDONALD,A.MATTE,M.CYGLER,I.EKIEL,MONTREAL-KINGSTON . 708 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 495 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 3 0.4 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 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 0 0 2 4 0 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 2 0 2 2 2 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 . 2 6 0 4 0 0 0 4 2 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 . 2 2 0 0 2 2 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 K 0 0 97 0, 0.0 2,-0.4 0, 0.0 562,-0.1 0.000 360.0 360.0 360.0 93.7 33.8 -11.6 8.8 2 3 A K - 0 0 22 2,-0.1 2,-1.8 3,-0.1 583,-0.1 -0.963 360.0-119.5-129.0 144.0 30.3 -10.3 8.2 3 4 A L S S+ 0 0 1 -2,-0.4 2,-0.3 581,-0.1 646,-0.1 -0.634 76.1 107.9 -77.4 82.8 27.4 -11.4 6.0 4 5 A I - 0 0 24 -2,-1.8 581,-1.7 1,-0.1 3,-0.1 -0.904 56.8-145.2-145.1 169.6 27.3 -8.1 4.0 5 6 A N S S- 0 0 27 1,-0.5 -1,-0.1 -2,-0.3 2,-0.1 0.249 77.8 -0.9-104.7-121.5 28.1 -6.9 0.6 6 7 A D S > S- 0 0 93 1,-0.1 3,-1.2 3,-0.1 -1,-0.5 -0.458 70.6-128.2 -65.6 142.8 29.5 -3.4 0.1 7 8 A V G > S+ 0 0 75 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.814 107.3 58.7 -61.9 -34.8 29.7 -1.5 3.5 8 9 A Q G 3 S+ 0 0 136 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.671 109.6 45.6 -62.5 -23.9 27.7 1.5 2.0 9 10 A D G <> S+ 0 0 56 -3,-1.2 4,-2.4 1,-0.1 5,-0.2 0.375 75.9 105.6-106.0 1.5 24.8 -0.8 1.3 10 11 A V H <> S+ 0 0 8 -3,-0.9 4,-1.7 -4,-0.3 -1,-0.1 0.884 88.2 38.6 -59.3 -42.2 24.4 -2.9 4.4 11 12 A L H > S+ 0 0 22 -4,-0.3 4,-2.8 2,-0.2 5,-0.3 0.866 111.7 56.6 -76.7 -38.6 21.2 -1.1 5.7 12 13 A D H > S+ 0 0 103 -4,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.933 111.5 45.4 -54.8 -45.0 19.6 -0.7 2.3 13 14 A E H X S+ 0 0 30 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.896 114.8 46.0 -68.9 -40.8 19.9 -4.5 1.8 14 15 A Q H X S+ 0 0 22 -4,-1.7 4,-2.0 -5,-0.2 -2,-0.2 0.869 113.8 47.7 -71.1 -40.6 18.6 -5.4 5.2 15 16 A L H X S+ 0 0 29 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.811 108.9 55.3 -68.1 -31.5 15.6 -3.0 5.1 16 17 A A H X S+ 0 0 28 -4,-1.8 4,-2.2 -5,-0.3 -2,-0.2 0.924 108.9 48.1 -63.3 -44.3 14.8 -4.3 1.6 17 18 A G H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.893 109.4 53.6 -60.1 -44.2 14.6 -7.8 3.2 18 19 A L H X S+ 0 0 18 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.909 110.8 44.9 -55.9 -48.0 12.4 -6.5 6.0 19 20 A A H < S+ 0 0 34 -4,-2.0 6,-0.2 1,-0.2 -2,-0.2 0.892 114.3 48.5 -66.2 -44.6 9.9 -5.0 3.6 20 21 A K H < S+ 0 0 98 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.783 114.5 47.3 -63.5 -30.6 9.8 -8.0 1.4 21 22 A A H < S+ 0 0 4 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.709 111.5 50.7 -84.1 -25.0 9.3 -10.3 4.4 22 23 A H >< + 0 0 29 -4,-1.3 3,-2.0 -3,-0.2 -1,-0.2 -0.801 50.9 178.3-129.0 89.2 6.6 -8.4 6.1 23 24 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.743 84.6 66.9 -57.4 -25.7 3.5 -7.3 4.1 24 25 A S T 3 S+ 0 0 63 12,-0.1 13,-3.4 13,-0.1 2,-0.3 0.619 96.1 69.5 -70.2 -13.1 2.1 -5.8 7.4 25 26 A L E < -A 36 0A 10 -3,-2.0 2,-0.5 11,-0.3 11,-0.2 -0.803 68.7-151.5-107.3 148.3 4.9 -3.2 7.3 26 27 A T E -A 35 0A 47 9,-3.0 9,-2.1 -2,-0.3 2,-0.7 -0.991 8.4-150.5-115.5 122.8 5.4 -0.3 4.8 27 28 A L E -A 34 0A 40 -2,-0.5 2,-0.3 7,-0.2 7,-0.2 -0.861 17.4-159.1 -88.3 115.2 8.9 0.8 4.2 28 29 A H E > -A 33 0A 34 5,-3.8 5,-1.4 -2,-0.7 2,-0.3 -0.728 6.1-150.7 -95.1 149.8 8.8 4.5 3.3 29 30 A Q T 5 + 0 0 144 -2,-0.3 3,-0.2 3,-0.2 5,-0.0 -0.880 58.5 53.8-124.2 156.5 11.6 6.2 1.4 30 31 A D T 5S+ 0 0 156 -2,-0.3 -1,-0.2 0, 0.0 2,-0.1 0.954 132.5 21.7 53.9 68.3 13.2 9.7 1.2 31 32 A P T 5S- 0 0 25 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.566 110.4-128.1 -86.4 171.0 13.5 9.7 4.1 32 33 A V T 5 + 0 0 39 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.685 45.2 137.0 -88.8 122.9 13.5 6.0 5.1 33 34 A Y E < -A 28 0A 15 -5,-1.4 -5,-3.8 -2,-0.5 2,-0.4 -0.960 41.0-125.0-154.5 166.2 11.2 4.9 7.9 34 35 A V E +AB 27 71A 2 37,-2.4 37,-2.6 -2,-0.3 2,-0.3 -0.931 27.8 167.0-120.9 139.2 8.8 2.0 8.7 35 36 A T E -AB 26 70A 2 -9,-2.1 -9,-3.0 -2,-0.4 35,-0.3 -0.931 46.2 -81.9-138.1 162.5 5.1 2.1 9.6 36 37 A R E > -A 25 0A 17 33,-2.1 3,-2.2 -2,-0.3 -11,-0.3 -0.464 46.1-115.2 -62.8 143.5 2.3 -0.4 9.8 37 38 A A T 3 S+ 0 0 51 -13,-3.4 -12,-0.1 1,-0.3 -1,-0.1 0.806 115.1 45.7 -50.8 -36.6 0.8 -1.0 6.4 38 39 A D T 3 S+ 0 0 104 -14,-0.3 -1,-0.3 -12,-0.0 -13,-0.1 0.279 92.6 163.6 -96.0 6.4 -2.6 0.5 7.5 39 40 A A < + 0 0 16 -3,-2.2 53,-0.1 30,-0.1 2,-0.1 -0.409 45.6 56.8 -63.4 147.6 -1.1 3.6 9.3 40 41 A P S S- 0 0 63 0, 0.0 2,-0.7 0, 0.0 53,-0.1 0.569 71.8-162.2 -76.3 146.3 -2.4 6.1 10.2 41 42 A V > - 0 0 40 51,-0.5 3,-1.1 3,-0.1 53,-0.1 -0.883 21.3-129.6 -95.7 114.1 -5.1 4.5 12.3 42 43 A A T 3 S+ 0 0 85 -2,-0.7 53,-0.2 1,-0.2 52,-0.1 -0.326 82.3 15.6 -64.3 139.2 -7.8 7.1 12.9 43 44 A G T 3 S+ 0 0 48 51,-2.4 2,-0.3 1,-0.2 -1,-0.2 0.538 103.8 94.6 77.8 10.2 -9.0 7.8 16.5 44 45 A K S < S- 0 0 62 -3,-1.1 52,-0.5 50,-0.2 50,-0.4 -0.976 81.6-102.2-129.9 146.7 -6.1 6.1 18.4 45 46 A V - 0 0 9 122,-0.5 2,-0.4 118,-0.4 53,-0.2 -0.461 38.7-132.9 -59.6 130.4 -2.9 7.5 19.8 46 47 A A E -c 98 0A 3 51,-2.1 53,-3.0 -2,-0.1 2,-0.5 -0.749 14.7-150.0 -88.6 141.3 0.0 6.7 17.5 47 48 A L E +c 99 0A 1 -2,-0.4 22,-3.1 20,-0.2 23,-1.3 -0.954 18.3 178.1-117.4 125.4 3.2 5.3 19.1 48 49 A L E +cd 100 70A 0 51,-2.8 53,-2.5 -2,-0.5 2,-0.3 -0.969 7.9 156.6-130.8 140.4 6.6 6.0 17.6 49 50 A S E + d 0 71A 0 21,-1.4 23,-1.6 -2,-0.4 2,-0.3 -0.809 4.6 160.0-142.1-168.2 10.1 5.1 18.5 50 51 A G E + d 0 72A 1 51,-0.4 53,-0.4 21,-0.3 2,-0.3 -0.916 3.0 155.0 163.2 173.6 13.5 4.7 16.8 51 52 A G E - d 0 73A 1 21,-1.6 23,-1.8 -2,-0.3 27,-0.1 -0.954 53.0 -27.3 165.9-170.5 17.2 4.6 17.3 52 53 A G E - 0 0 4 -2,-0.3 3,-0.4 21,-0.2 24,-0.2 -0.140 61.2-110.9 -62.5 159.0 20.3 3.2 15.7 53 54 A S E S+ d 0 76A 8 22,-1.6 24,-2.7 25,-0.2 25,-0.1 -0.467 92.5 71.3 -77.4 165.4 20.3 0.1 13.6 54 55 A G S S+ 0 0 0 22,-0.2 268,-2.6 -2,-0.2 -1,-0.2 0.471 76.8 85.5 102.5 5.1 22.1 -2.9 15.2 55 56 A H S > S- 0 0 0 3,-0.4 3,-2.4 -3,-0.4 265,-1.5 0.245 74.5-167.6-115.0 8.0 19.4 -3.6 17.9 56 57 A E T 3 S+ 0 0 36 1,-0.4 588,-0.3 263,-0.2 589,-0.2 -0.065 72.0 30.5 -45.7 134.2 17.1 -5.8 15.7 57 58 A P T 3> S+ 0 0 12 0, 0.0 4,-2.8 0, 0.0 2,-0.5 -0.996 102.9 110.1 -78.3 -1.6 14.4 -6.6 16.4 58 59 A M T <4 S- 0 0 5 -3,-2.4 -3,-0.4 1,-0.2 262,-0.1 -0.664 90.9 -8.3 -78.7 125.5 14.3 -3.3 18.2 59 60 A H T >4 S+ 0 0 9 -2,-0.5 3,-2.4 -4,-0.1 -1,-0.2 -0.981 133.3 44.6-105.9 -20.6 12.5 -1.2 17.0 60 61 A C G >4 S+ 0 0 16 1,-0.3 3,-1.1 2,-0.2 -2,-0.2 0.756 105.3 65.3 -56.5 -27.9 11.1 -2.2 13.5 61 62 A G G 3< S+ 0 0 6 -4,-2.8 289,-2.5 1,-0.2 290,-0.5 0.561 97.7 57.5 -67.5 -10.1 10.3 -5.7 14.8 62 63 A Y G < S+ 0 0 0 -3,-2.4 6,-2.3 -5,-0.4 2,-0.6 0.130 75.0 116.7-110.5 17.8 7.7 -4.1 17.2 63 64 A I B < +f 68 0B 0 -3,-1.1 2,-0.3 4,-0.2 6,-0.2 -0.770 49.8 70.9 -88.9 122.7 5.6 -2.3 14.6 64 65 A G S > S- 0 0 6 4,-2.5 3,-2.0 -2,-0.6 284,-0.2 -0.921 88.1 -23.3 159.0-178.6 2.0 -3.6 14.4 65 66 A Q B 3 S+G 347 0C 84 282,-0.7 282,-2.7 -2,-0.3 3,-0.1 -0.315 126.3 15.5 -58.2 130.2 -1.3 -3.8 16.3 66 67 A G T 3 S+ 0 0 1 1,-0.3 -1,-0.3 94,-0.3 95,-0.2 0.433 128.1 45.4 83.9 2.5 -0.9 -3.3 20.0 67 68 A M S < S- 0 0 4 -3,-2.0 -1,-0.3 1,-0.3 -20,-0.2 -0.305 104.0 -2.2-139.5-131.4 2.7 -1.9 19.8 68 69 A L B -f 63 0B 0 -6,-2.3 -4,-2.5 -9,-0.2 -1,-0.3 -0.381 38.3-158.7 -73.0 142.5 4.5 0.7 17.6 69 70 A S S S- 0 0 11 -22,-3.1 -33,-2.1 1,-0.3 2,-0.3 0.708 79.8 -14.8 -81.8 -27.5 2.7 2.5 14.8 70 71 A G E -Bd 35 48A 0 -23,-1.3 -21,-1.4 -35,-0.3 2,-0.3 -0.982 59.1-147.5-169.0 163.3 6.1 3.2 13.3 71 72 A A E -Bd 34 49A 0 -37,-2.6 -37,-2.4 -2,-0.3 -21,-0.3 -0.995 9.6-143.6-146.1 147.7 9.8 3.3 13.8 72 73 A C E - d 0 50A 1 -23,-1.6 -21,-1.6 -2,-0.3 2,-0.2 -0.912 18.0-161.6-112.9 100.0 12.8 5.4 12.6 73 74 A P E - d 0 51A 11 0, 0.0 -21,-0.2 0, 0.0 2,-0.2 -0.576 8.2-167.2 -79.0 145.1 16.0 3.4 12.1 74 75 A G E - 0 0 6 -23,-1.8 -21,-0.2 1,-0.3 5,-0.2 -0.416 38.8 -61.9-107.8-168.0 19.3 5.3 11.9 75 76 A E E > S- 0 0 133 4,-0.4 3,-2.3 1,-0.2 -22,-1.6 -0.250 86.6 -55.3 -63.5 165.4 22.7 4.3 10.9 76 77 A I E 3 S- d 0 53A 34 1,-0.3 -1,-0.2 -24,-0.2 -22,-0.2 -0.260 125.0 -12.8 -44.7 123.8 24.4 1.5 12.9 77 78 A F T 3 S+ 0 0 35 -24,-2.7 2,-0.4 -3,-0.1 -1,-0.3 0.660 114.6 114.0 53.0 23.8 24.4 2.6 16.6 78 79 A T S < S- 0 0 76 -3,-2.3 -25,-0.2 -25,-0.1 -4,-0.1 -0.990 70.3-114.4-128.0 128.5 23.4 6.2 15.5 79 80 A S - 0 0 12 -2,-0.4 -4,-0.4 -5,-0.2 -26,-0.1 -0.170 37.9-102.4 -52.3 148.5 20.1 7.9 16.3 80 81 A P - 0 0 1 0, 0.0 -6,-0.2 0, 0.0 -1,-0.1 -0.397 41.3-107.3 -67.6 155.4 17.8 8.8 13.4 81 82 A T >> - 0 0 64 1,-0.1 4,-1.3 -3,-0.1 3,-1.0 -0.459 30.3-103.9 -83.1 158.3 17.9 12.5 12.3 82 83 A P H 3> S+ 0 0 28 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.791 116.0 64.4 -53.6 -32.3 14.9 14.8 13.1 83 84 A D H 3> S+ 0 0 82 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.868 103.0 45.9 -60.7 -41.6 13.7 14.7 9.4 84 85 A K H <> S+ 0 0 38 -3,-1.0 4,-3.1 2,-0.2 -1,-0.2 0.925 115.3 47.9 -63.6 -45.4 12.9 10.9 9.6 85 86 A I H X S+ 0 0 0 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.905 111.5 49.3 -65.9 -46.5 11.2 11.4 12.9 86 87 A F H X S+ 0 0 42 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.948 116.0 42.3 -53.9 -55.3 9.1 14.3 11.8 87 88 A E H X S+ 0 0 83 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.898 112.7 53.2 -64.5 -45.0 7.9 12.5 8.6 88 89 A C H X S+ 0 0 0 -4,-3.1 4,-1.1 1,-0.2 -1,-0.2 0.910 111.0 46.7 -53.9 -46.0 7.3 9.3 10.4 89 90 A A H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 3,-0.2 0.859 111.1 51.2 -66.1 -39.4 5.1 11.0 13.0 90 91 A M H < S+ 0 0 82 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.858 108.8 53.6 -64.3 -36.6 3.2 12.9 10.3 91 92 A Q H < S+ 0 0 66 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.776 116.8 35.8 -66.0 -30.6 2.6 9.6 8.5 92 93 A V H < S+ 0 0 2 -4,-1.1 -51,-0.5 -3,-0.2 -2,-0.2 0.522 78.4 123.8-108.0 -8.1 1.1 7.9 11.6 93 94 A D < - 0 0 42 -4,-1.4 5,-0.1 1,-0.2 -48,-0.1 -0.385 36.7-173.0 -56.6 120.6 -0.9 10.7 13.3 94 95 A G - 0 0 11 3,-0.5 -51,-2.4 -50,-0.4 -50,-0.2 0.145 57.3 -89.3-102.8 18.6 -4.4 9.4 13.6 95 96 A G S S+ 0 0 61 -53,-0.2 -50,-0.1 -52,-0.1 3,-0.1 0.258 117.2 82.3 92.8 -10.3 -5.9 12.6 14.9 96 97 A E S S- 0 0 86 -52,-0.5 73,-0.4 1,-0.4 -51,-0.1 0.300 100.4 -95.0-110.3 7.0 -5.3 11.7 18.6 97 98 A G - 0 0 2 -53,-0.1 -51,-2.1 -52,-0.1 -3,-0.5 -0.278 33.4 -97.5 100.5 167.2 -1.6 12.7 19.0 98 99 A V E -ce 46 126A 0 27,-2.1 29,-1.6 -53,-0.2 2,-0.6 -0.997 21.8-151.4-129.2 128.0 1.7 10.9 18.7 99 100 A L E -ce 47 127A 0 -53,-3.0 -51,-2.8 -2,-0.4 2,-0.5 -0.906 11.7-153.7 -99.3 123.4 3.7 9.5 21.7 100 101 A L E -ce 48 128A 0 27,-2.5 29,-2.4 -2,-0.6 2,-0.6 -0.872 0.3-155.5 -98.4 123.9 7.5 9.4 21.1 101 102 A I E - e 0 129A 0 -53,-2.5 2,-0.5 -2,-0.5 -51,-0.4 -0.893 17.3-171.2 -96.8 118.3 9.4 6.8 23.1 102 103 A I E - e 0 130A 2 27,-3.5 29,-2.6 -2,-0.6 2,-0.3 -0.948 19.0-139.0-120.4 124.0 13.0 8.0 23.4 103 104 A K E - 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