==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-FEB-07 2JGV . COMPND 2 MOLECULE: TAGATOSE-6-PHOSPHATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR L.MIALLAU,W.N.HUNTER,S.M.MCSWEENEY,G.A.LEONARD . 1248 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 955 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 177 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 9.7 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.7 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 . 123 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 368 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.6 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 4 0 2 7 3 0 1 7 4 5 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 13 3 10 6 0 0 4 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 1 0 3 10 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 . 4 0 0 4 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 -4 A P 0 0 185 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.0 102.4 54.8 51.3 2 -3 A R 0 0 273 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.122 360.0 360.0-112.8 360.0 103.9 51.4 52.2 3 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 4 -1 A S 0 0 65 0, 0.0 2,-2.1 0, 0.0 128,-0.1 0.000 360.0 360.0 360.0 14.1 98.5 47.8 54.6 5 0 A H + 0 0 93 128,-0.2 2,-0.3 129,-0.1 128,-0.1 -0.473 360.0 101.7 -79.1 78.3 95.8 50.5 54.7 6 1 A X - 0 0 52 -2,-2.1 128,-2.6 50,-0.1 129,-1.0 -0.990 65.7-123.2-159.1 150.5 94.0 49.4 51.6 7 2 A I E -ab 58 135A 0 50,-2.1 52,-2.6 -2,-0.3 2,-0.5 -0.863 16.9-151.1-102.9 138.6 90.9 47.5 50.5 8 3 A L E -ab 59 136A 0 127,-2.8 129,-2.8 -2,-0.4 2,-0.4 -0.937 9.9-163.0-104.1 124.5 91.1 44.4 48.2 9 4 A T E -ab 60 137A 0 50,-2.4 52,-2.4 -2,-0.5 2,-0.5 -0.861 7.2-149.2-101.6 143.6 88.1 43.8 45.9 10 5 A L E +ab 61 138A 0 127,-2.8 129,-1.6 -2,-0.4 2,-0.4 -0.966 22.0 169.6-115.7 126.0 87.6 40.4 44.3 11 6 A T E +a 62 0A 4 50,-2.3 52,-1.0 -2,-0.5 129,-0.1 -0.839 2.1 172.2-128.7 90.0 85.9 39.9 41.0 12 7 A L S S+ 0 0 1 127,-0.5 -1,-0.1 -2,-0.4 50,-0.1 0.756 80.2 33.4 -73.6 -23.1 86.6 36.3 40.0 13 8 A N S S+ 0 0 17 128,-0.2 -1,-0.3 130,-0.1 128,-0.1 -0.636 79.5 168.5-131.1 76.5 84.2 36.5 37.0 14 9 A P - 0 0 3 0, 0.0 79,-0.6 0, 0.0 2,-0.3 -0.175 16.0-153.6 -75.1 176.1 84.3 40.0 35.5 15 10 A S E -Jk 41 93B 4 26,-2.0 26,-3.7 77,-0.1 2,-0.9 -0.990 25.4-121.0-149.3 156.0 82.8 40.8 32.2 16 11 A V E -Jk 40 94B 4 77,-2.1 79,-1.7 -2,-0.3 2,-0.5 -0.901 42.6-152.6 -93.8 102.2 83.1 43.2 29.3 17 12 A D E -Jk 39 95B 47 22,-2.0 22,-2.5 -2,-0.9 2,-0.5 -0.709 9.4-161.3 -85.9 124.1 79.6 44.6 29.5 18 13 A I E -Jk 38 96B 1 77,-3.2 79,-2.8 -2,-0.5 2,-0.5 -0.916 5.0-162.3-107.6 123.5 78.1 45.9 26.3 19 14 A S E -Jk 37 97B 33 18,-3.1 18,-1.9 -2,-0.5 79,-0.2 -0.931 5.4-170.9-111.0 123.8 75.2 48.3 26.6 20 15 A Y E - k 0 98B 0 77,-3.1 79,-2.5 -2,-0.5 2,-0.9 -0.882 5.0-164.4-115.0 100.8 72.9 49.0 23.7 21 16 A P E - k 0 99B 63 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.738 20.3-177.3 -83.8 110.5 70.3 51.8 24.2 22 17 A L E - k 0 100B 20 77,-3.2 79,-0.5 -2,-0.9 3,-0.2 -0.835 38.9-134.3-107.7 150.0 67.8 51.3 21.4 23 18 A T S S- 0 0 88 1,-0.3 78,-0.6 -2,-0.3 2,-0.3 0.946 96.6 -21.0 -55.0 -51.0 64.7 53.3 20.5 24 19 A A - 0 0 14 76,-0.1 2,-0.7 687,-0.1 -1,-0.3 -0.959 68.3-117.4-151.6 156.6 63.0 50.0 20.2 25 20 A L - 0 0 8 -2,-0.3 2,-0.8 -3,-0.2 1021,-0.1 -0.899 26.2-152.2 -98.1 112.4 64.2 46.4 19.8 26 21 A K > - 0 0 60 -2,-0.7 3,-0.8 1019,-0.1 1019,-0.2 -0.765 14.2-141.6 -86.6 111.7 62.9 45.0 16.5 27 22 A L T 3 S+ 0 0 51 -2,-0.8 3,-0.1 1,-0.2 1017,-0.1 -0.447 81.3 13.4 -73.6 145.6 62.6 41.3 16.8 28 23 A D T 3 S+ 0 0 90 1,-0.2 2,-0.3 1009,-0.2 -1,-0.2 0.869 118.1 82.7 57.5 38.7 63.4 39.2 13.8 29 24 A D S < S- 0 0 80 -3,-0.8 1016,-1.7 1016,-0.1 2,-0.4 -0.960 87.3 -82.9-158.3 171.6 65.0 42.2 12.2 30 25 A V E -n 1045 0C 28 -2,-0.3 2,-0.5 1014,-0.2 1016,-0.2 -0.673 36.2-163.4 -85.9 130.4 68.3 44.2 12.0 31 26 A N E -n 1046 0C 5 1014,-1.9 1016,-2.9 -2,-0.4 2,-0.5 -0.973 4.8-154.3-117.9 123.8 68.8 46.8 14.7 32 27 A R E -n 1047 0C 187 -2,-0.5 2,-0.4 1014,-0.2 1016,-0.2 -0.814 10.3-171.1-101.3 132.9 71.4 49.5 14.1 33 28 A V E +n 1048 0C 8 1014,-2.3 1016,-1.0 -2,-0.5 3,-0.2 -0.952 15.9 178.7-122.7 139.8 73.0 51.2 17.1 34 29 A Q S S+ 0 0 126 -2,-0.4 2,-1.1 1014,-0.2 1016,-0.2 0.770 76.3 52.8-102.6 -44.9 75.2 54.3 17.0 35 30 A E + 0 0 135 -14,-0.2 2,-0.3 1014,-0.1 -1,-0.2 -0.624 67.3 165.8-103.4 77.8 75.9 54.9 20.7 36 31 A V - 0 0 45 -2,-1.1 2,-0.4 -3,-0.2 -16,-0.2 -0.662 20.8-154.4 -85.6 143.7 77.2 51.6 22.2 37 32 A S E -J 19 0B 61 -18,-1.9 -18,-3.1 -2,-0.3 2,-0.5 -0.988 8.0-170.6-123.3 123.0 78.9 51.7 25.6 38 33 A K E +J 18 0B 39 -2,-0.4 2,-0.3 -20,-0.2 -20,-0.2 -0.956 15.2 172.8-116.9 121.8 81.4 49.0 26.6 39 34 A T E -J 17 0B 59 -22,-2.5 -22,-2.0 -2,-0.5 2,-0.8 -0.827 42.8-101.2-130.1 160.4 82.6 48.9 30.2 40 35 A A E -J 16 0B 2 -2,-0.3 -24,-0.2 -24,-0.2 2,-0.2 -0.774 59.2-171.0 -80.3 109.5 84.7 46.8 32.6 41 36 A G E +J 15 0B 0 -26,-3.7 -26,-2.0 -2,-0.8 2,-0.2 -0.480 31.2 101.0-112.7 175.5 81.9 44.9 34.4 42 37 A G S >> S- 0 0 12 -28,-0.3 4,-1.7 -2,-0.2 3,-0.5 -0.295 72.0 -95.8 122.9 143.8 81.2 42.7 37.4 43 38 A K H 3> S+ 0 0 82 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.888 123.0 55.7 -55.8 -43.3 79.8 43.5 40.8 44 39 A G H 3> S+ 0 0 0 95,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.801 105.6 51.5 -63.4 -31.8 83.3 43.7 42.3 45 40 A L H <> S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.844 107.0 52.8 -75.5 -34.5 84.3 46.3 39.8 46 41 A N H X S+ 0 0 22 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.927 111.0 48.5 -57.9 -46.8 81.2 48.4 40.6 47 42 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.951 110.4 50.6 -56.2 -51.0 82.4 48.2 44.2 48 43 A T H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.923 109.8 50.6 -53.6 -49.6 85.9 49.2 43.2 49 44 A R H X S+ 0 0 64 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.895 110.1 48.4 -58.8 -44.9 84.6 52.2 41.3 50 45 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.924 110.9 51.0 -62.3 -44.1 82.5 53.5 44.2 51 46 A L H X>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 4,-1.0 0.895 108.3 52.9 -56.5 -44.7 85.4 53.1 46.6 52 47 A A H <5S+ 0 0 45 -4,-2.4 -1,-0.2 3,-0.2 -2,-0.2 0.890 109.3 49.6 -59.0 -40.9 87.6 55.1 44.2 53 48 A Q H <5S+ 0 0 66 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.908 110.4 47.8 -62.7 -47.5 84.9 57.9 44.1 54 49 A V H <5S- 0 0 45 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.649 119.5-117.1 -70.7 -14.8 84.7 58.1 47.9 55 50 A G T <5 + 0 0 59 -4,-1.0 -3,-0.2 1,-0.3 -2,-0.1 0.717 59.2 151.5 90.3 23.5 88.5 58.2 47.9 56 51 A E < - 0 0 30 -5,-2.4 2,-0.3 -6,-0.1 -1,-0.3 -0.613 55.3-105.3 -83.0 145.1 89.4 54.9 49.7 57 52 A P + 0 0 45 0, 0.0 -50,-2.1 0, 0.0 2,-0.3 -0.570 55.1 171.2 -70.0 128.3 92.7 53.2 48.8 58 53 A V E -a 7 0A 14 -2,-0.3 24,-0.5 -52,-0.2 2,-0.4 -0.997 27.6-165.4-147.1 144.0 91.6 50.2 46.8 59 54 A L E -ac 8 82A 15 -52,-2.6 -50,-2.4 -2,-0.3 2,-0.4 -0.998 17.9-143.2-130.2 134.5 93.2 47.4 44.7 60 55 A A E +ac 9 83A 0 22,-2.1 24,-2.8 -2,-0.4 2,-0.2 -0.842 25.3 165.3-100.7 134.0 91.2 45.2 42.3 61 56 A S E +a 10 0A 0 -52,-2.4 -50,-2.3 -2,-0.4 2,-0.3 -0.825 16.6 104.5-136.8-178.7 91.9 41.5 41.7 62 57 A G E S-a 11 0A 0 22,-0.4 24,-3.0 -2,-0.2 2,-0.4 -0.976 70.6 -44.9 142.0-157.0 90.3 38.4 40.3 63 58 A F E +r 86 0D 3 -52,-1.0 2,-0.3 -2,-0.3 24,-0.2 -0.946 51.0 170.4-115.3 134.9 90.8 36.4 37.0 64 59 A I E +r 87 0D 11 22,-1.9 24,-3.0 -2,-0.4 2,-0.3 -0.981 3.9 172.3-136.9 154.2 91.2 37.9 33.5 65 60 A G E > +r 88 0D 4 -2,-0.3 27,-2.4 22,-0.2 4,-1.4 -0.995 36.6 2.7-158.4 154.5 92.1 36.4 30.1 66 61 A G H > S- 0 0 27 22,-0.5 4,-1.7 -2,-0.3 3,-0.4 -0.019 104.1 -41.0 69.3-173.0 92.5 37.1 26.4 67 62 A E H > S+ 0 0 19 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.795 139.3 54.9 -57.9 -35.2 91.8 40.3 24.5 68 63 A L H > S+ 0 0 13 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.835 104.6 53.8 -70.9 -32.7 88.7 41.0 26.6 69 64 A G H X S+ 0 0 2 -4,-1.4 4,-1.8 -3,-0.4 -2,-0.2 0.888 107.5 51.5 -66.0 -37.9 90.8 40.7 29.7 70 65 A Q H X S+ 0 0 85 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.862 104.9 56.4 -65.0 -39.7 93.1 43.3 28.2 71 66 A F H X S+ 0 0 11 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.924 106.6 50.2 -54.7 -49.1 90.1 45.6 27.6 72 67 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.925 111.1 47.5 -54.6 -49.5 89.2 45.4 31.3 73 68 A A H X S+ 0 0 17 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.890 111.8 51.4 -62.8 -40.3 92.8 46.3 32.4 74 69 A K H X S+ 0 0 48 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.927 108.9 50.8 -60.3 -46.1 92.8 49.2 29.9 75 70 A K H X S+ 0 0 55 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.913 112.9 45.3 -60.1 -41.8 89.5 50.5 31.2 76 71 A L H <>S+ 0 0 1 -4,-2.3 5,-2.8 2,-0.2 4,-0.4 0.886 110.7 53.6 -72.2 -37.3 90.8 50.4 34.8 77 72 A D H ><5S+ 0 0 97 -4,-2.7 3,-1.4 3,-0.2 -2,-0.2 0.929 107.6 51.1 -56.6 -46.5 94.1 52.1 33.7 78 73 A H H 3<5S+ 0 0 137 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.868 112.4 46.8 -59.5 -37.0 92.1 54.9 32.1 79 74 A A T 3<5S- 0 0 59 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.451 113.4-120.9 -82.9 -2.0 90.2 55.3 35.3 80 75 A D T < 5 + 0 0 134 -3,-1.4 2,-0.5 -4,-0.4 -3,-0.2 0.899 60.7 150.4 59.6 41.0 93.4 55.2 37.4 81 76 A I < - 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0 0 3 -27,-2.4 -24,-0.2 -2,-0.5 -77,-0.1 -0.334 43.0-117.1 -54.6 140.4 87.0 36.9 29.8 93 88 A R E -k 15 0B 39 -79,-0.6 -77,-2.1 17,-0.1 2,-0.3 -0.219 14.7-128.6 -77.5 165.3 83.3 36.8 29.0 94 89 A N E -k 16 0B 2 -79,-0.2 15,-1.0 -77,-0.0 2,-0.4 -0.874 15.1-162.3 -97.6 153.1 80.9 39.5 27.5 95 90 A C E -kL 17 108B 11 -79,-1.7 -77,-3.2 -2,-0.3 2,-0.4 -0.988 10.7-149.1-128.2 144.4 77.6 40.4 29.1 96 91 A I E -kL 18 107B 3 11,-2.5 11,-2.1 -2,-0.4 2,-0.5 -0.919 11.7-171.9-114.9 136.4 75.0 42.3 27.0 97 92 A A E -kL 19 106B 23 -79,-2.8 -77,-3.1 -2,-0.4 2,-0.6 -0.977 6.2-165.0-124.2 116.5 72.4 44.8 28.2 98 93 A I E -kL 20 105B 0 7,-3.1 7,-2.8 -2,-0.5 2,-0.7 -0.907 5.0-162.5 -99.9 118.2 69.7 45.9 25.7 99 94 A L E +kL 21 104B 58 -79,-2.5 -77,-3.2 -2,-0.6 2,-0.3 -0.890 27.8 148.3-103.0 111.1 67.9 49.0 26.9 100 95 A H E > -kL 22 103B 6 3,-1.6 3,-2.8 -2,-0.7 -77,-0.1 -0.984 61.4 -14.9-148.8 129.0 64.7 49.5 25.0 101 96 A E T 3 S- 0 0 6 -78,-0.6 613,-2.0 -79,-0.5 3,-0.1 0.839 127.9 -47.8 49.1 45.0 61.2 50.9 25.7 102 97 A G T 3 S+ 0 0 43 1,-0.3 -1,-0.3 611,-0.2 2,-0.2 0.330 116.6 117.8 82.5 -6.1 61.8 50.9 29.5 103 98 A Q E < -L 100 0B 19 -3,-2.8 -3,-1.6 2,-0.0 2,-0.5 -0.585 53.2-154.6 -96.2 151.7 63.1 47.4 29.4 104 99 A Q E -L 99 0B 57 -2,-0.2 2,-0.6 -5,-0.2 -5,-0.2 -0.911 16.3-173.6-123.0 100.2 66.5 46.0 30.3 105 100 A T E -L 98 0B 0 -7,-2.8 -7,-3.1 -2,-0.5 2,-0.4 -0.864 10.5-166.2 -98.1 117.1 67.0 42.7 28.4 106 101 A E E -Lm 97 969B 47 862,-2.3 864,-2.1 -2,-0.6 2,-0.5 -0.809 19.6-164.0-111.4 142.5 70.3 41.0 29.5 107 102 A I E -Lm 96 970B 0 -11,-2.1 -11,-2.5 -2,-0.4 2,-0.5 -0.979 15.5-166.1-120.8 118.8 72.3 38.2 28.0 108 103 A L E -Lm 95 971B 39 862,-2.7 864,-2.3 -2,-0.5 2,-0.3 -0.901 7.6-148.2-111.8 120.3 74.8 36.7 30.5 109 104 A E E - 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