==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 14-MAR-12 4E5U . COMPND 2 MOLECULE: THYMIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR K.TAN,G.JOACHIMIAK,R.JEDRZEJCZAK,J.SACCHETTINI,A.JOACHIMIAK, . 410 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 314 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 11.2 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 . 27 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 44.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 4.4 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 2 2 1 3 0 4 2 0 0 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 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 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 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 T 0 0 151 0, 0.0 82,-0.1 0, 0.0 83,-0.1 0.000 360.0 360.0 360.0 -34.3 26.2 -36.1 46.6 2 3 A G - 0 0 7 1,-0.1 2,-0.3 81,-0.1 85,-0.2 0.177 360.0 -84.6 58.0-167.8 27.4 -36.0 50.3 3 4 A L E -a 87 0A 4 83,-2.0 85,-3.0 2,-0.1 2,-0.8 -0.974 22.7-148.2-145.7 132.3 25.3 -36.0 53.4 4 5 A F E +a 88 0A 0 -2,-0.3 122,-3.0 83,-0.2 123,-1.5 -0.860 23.6 176.1-104.8 106.0 23.6 -33.1 55.2 5 6 A V E -ab 89 127A 0 83,-2.5 85,-2.6 -2,-0.8 2,-0.4 -0.912 8.9-164.3-111.8 132.0 23.4 -33.8 59.0 6 7 A T E -ab 90 128A 0 121,-2.5 123,-3.1 -2,-0.4 2,-0.5 -0.898 8.4-149.0-117.6 149.8 22.1 -31.2 61.5 7 8 A L E +ab 91 129A 9 83,-2.6 85,-2.1 -2,-0.4 2,-0.2 -0.975 23.9 171.7-118.8 125.7 22.5 -31.1 65.2 8 9 A E E + b 0 130A 7 121,-3.1 123,-2.7 -2,-0.5 83,-0.0 -0.752 11.5 121.1-127.0 171.9 19.7 -29.5 67.4 9 10 A G - 0 0 6 -2,-0.2 123,-0.2 121,-0.2 -2,-0.0 -0.871 56.6 -59.8 155.9 173.1 18.8 -29.1 71.0 10 11 A P 0 0 20 0, 0.0 121,-0.1 0, 0.0 125,-0.0 -0.119 360.0 360.0 -71.5 178.7 18.0 -26.5 73.7 11 12 A E 0 0 33 124,-0.1 141,-0.0 141,-0.0 124,-0.0 0.559 360.0 360.0 -59.6 360.0 20.4 -23.8 74.9 12 ! 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 13 17 A S >> 0 0 111 0, 0.0 4,-1.4 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -43.2 30.3 -29.1 71.4 14 18 A T H 3> + 0 0 87 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.602 360.0 72.9 -68.8 -11.3 32.5 -32.1 71.7 15 19 A N H 3> S+ 0 0 34 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.942 99.7 41.1 -66.7 -49.3 29.7 -34.1 70.2 16 20 A R H <> S+ 0 0 43 -3,-0.5 4,-2.4 1,-0.2 -2,-0.2 0.901 115.7 51.3 -66.7 -40.8 30.1 -32.7 66.7 17 21 A D H X S+ 0 0 72 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.861 108.8 50.8 -64.0 -39.1 33.9 -32.9 67.0 18 22 A Y H X S+ 0 0 36 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.950 112.1 46.5 -64.2 -48.1 33.8 -36.5 68.0 19 23 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.894 111.9 52.2 -58.8 -43.0 31.5 -37.4 65.1 20 24 A A H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.907 108.0 50.4 -61.8 -44.5 33.8 -35.4 62.7 21 25 A E H X S+ 0 0 112 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.882 109.8 50.8 -61.1 -38.5 36.9 -37.3 63.9 22 26 A R H < S+ 0 0 32 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.875 112.8 45.7 -70.6 -36.2 35.3 -40.7 63.4 23 27 A L H ><>S+ 0 0 0 -4,-1.9 5,-1.7 2,-0.2 3,-1.3 0.909 110.8 52.0 -71.6 -44.2 34.2 -39.8 59.8 24 28 A R H ><5S+ 0 0 121 -4,-2.5 3,-2.5 1,-0.3 -2,-0.2 0.858 99.5 63.7 -62.2 -36.0 37.6 -38.3 58.9 25 29 A E T 3<5S+ 0 0 130 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.762 101.4 54.2 -56.5 -25.2 39.3 -41.5 60.0 26 30 A R T < 5S- 0 0 139 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.267 124.1-104.8 -95.0 9.9 37.3 -43.1 57.2 27 31 A G T < 5S+ 0 0 72 -3,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.486 75.2 141.9 83.4 2.9 38.6 -40.7 54.6 28 32 A I < - 0 0 31 -5,-1.7 2,-0.4 1,-0.1 -1,-0.3 -0.597 52.7-124.8 -79.8 134.8 35.3 -38.8 54.5 29 33 A E - 0 0 87 -2,-0.3 58,-3.0 56,-0.2 2,-0.4 -0.669 27.2-160.5 -78.6 133.1 35.5 -35.1 54.1 30 34 A V E -c 87 0A 11 -2,-0.4 2,-0.6 56,-0.2 58,-0.2 -0.955 10.1-161.0-120.3 131.2 33.7 -33.2 56.8 31 35 A Q E -c 88 0A 56 56,-2.5 58,-2.7 -2,-0.4 2,-0.4 -0.951 12.3-156.9-110.8 113.8 32.4 -29.6 56.7 32 36 A L E +c 89 0A 47 -2,-0.6 2,-0.3 56,-0.2 58,-0.2 -0.735 28.4 143.2 -88.6 137.0 31.7 -28.1 60.1 33 37 A T E -c 90 0A 12 56,-2.0 58,-2.6 -2,-0.4 2,-0.3 -0.960 27.8-150.0-161.4 178.3 29.3 -25.2 60.3 34 38 A R E -c 91 0A 87 56,-0.3 58,-0.2 -2,-0.3 59,-0.1 -0.985 21.8 -92.4-156.2 155.9 26.6 -23.5 62.3 35 39 A E S S+ 0 0 6 56,-2.6 2,-0.1 -2,-0.3 3,-0.1 -0.969 97.3 30.4-133.4 148.9 23.4 -21.3 62.1 36 40 A P S S+ 0 0 12 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.629 130.8 22.8 -67.5 147.6 22.7 -18.5 62.2 37 41 A G + 0 0 0 -2,-0.1 36,-0.1 9,-0.0 6,-0.1 -0.922 46.7 143.0 128.2-159.5 26.1 -17.7 60.7 38 42 A G S S+ 0 0 24 -2,-0.3 -3,-0.1 1,-0.2 3,-0.1 0.157 76.1 48.0 105.7 -18.7 28.6 -19.8 58.7 39 43 A T S > S- 0 0 11 1,-0.1 4,-2.7 38,-0.0 5,-0.2 -0.931 95.4-100.8-142.0 162.8 29.8 -17.0 56.4 40 44 A P H > S+ 0 0 95 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.936 124.1 41.4 -54.8 -49.2 31.0 -13.5 57.2 41 45 A L H > S+ 0 0 19 1,-0.2 4,-1.9 2,-0.2 3,-0.3 0.927 113.9 52.5 -62.8 -44.7 27.7 -11.9 56.1 42 46 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.869 108.1 52.3 -60.9 -35.5 25.7 -14.6 57.8 43 47 A E H X S+ 0 0 50 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.826 106.0 53.3 -68.8 -31.8 27.6 -14.0 61.0 44 48 A R H X S+ 0 0 112 -4,-1.5 4,-1.4 -3,-0.3 -2,-0.2 0.850 110.3 48.4 -69.0 -32.9 26.8 -10.3 60.8 45 49 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.915 107.3 55.4 -71.6 -43.1 23.1 -11.3 60.5 46 50 A R H X S+ 0 0 61 -4,-2.5 4,-1.9 1,-0.2 5,-0.2 0.905 104.0 55.7 -50.6 -45.6 23.6 -13.6 63.5 47 51 A E H X S+ 0 0 109 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.907 107.5 47.2 -57.5 -44.4 24.9 -10.6 65.5 48 52 A L H < S+ 0 0 7 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.877 112.4 51.5 -64.0 -38.2 21.7 -8.6 64.8 49 53 A L H < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.827 115.5 39.1 -69.1 -33.0 19.5 -11.5 65.7 50 54 A L H < S+ 0 0 31 -4,-1.9 100,-2.2 -5,-0.2 -1,-0.2 0.633 89.7 102.8 -95.2 -15.2 21.2 -12.2 69.1 51 55 A A S < S- 0 0 31 -4,-1.5 98,-0.1 -5,-0.2 2,-0.0 -0.549 71.6-126.6 -75.5 123.0 21.8 -8.6 70.3 52 56 A P + 0 0 73 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.384 35.9 176.4 -59.9 147.1 19.4 -7.4 73.0 53 57 A S - 0 0 77 2,-0.1 4,-0.1 1,-0.1 197,-0.0 -0.981 42.8-128.5-150.2 154.5 17.6 -4.2 72.1 54 58 A D S S+ 0 0 172 -2,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.698 93.2 84.1 -75.7 -20.2 15.0 -1.9 73.6 55 59 A E S S- 0 0 39 1,-0.0 2,-0.2 -3,-0.0 -2,-0.1 -0.734 88.7-123.6 -83.0 123.9 13.2 -2.0 70.2 56 60 A P - 0 0 112 0, 0.0 2,-0.6 0, 0.0 -2,-0.1 -0.516 19.2-134.3 -67.8 132.7 11.0 -5.1 70.0 57 61 A X - 0 0 29 -2,-0.2 224,-0.0 -4,-0.1 -4,-0.0 -0.798 23.0-122.5 -88.1 123.1 11.8 -7.2 66.9 58 62 A A > - 0 0 27 -2,-0.6 4,-2.2 1,-0.1 3,-0.3 -0.311 17.7-120.4 -59.9 145.8 8.7 -8.3 65.1 59 63 A A H > S+ 0 0 34 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.895 114.5 52.5 -53.6 -44.3 8.2 -12.1 64.8 60 64 A D H > S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.870 107.3 52.3 -63.6 -34.0 8.2 -11.8 61.0 61 65 A T H > S+ 0 0 0 -3,-0.3 4,-3.0 2,-0.2 5,-0.2 0.942 109.4 48.8 -65.8 -48.7 11.5 -9.8 61.0 62 66 A E H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.909 113.2 47.6 -52.3 -48.6 13.2 -12.5 63.1 63 67 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.920 113.4 47.3 -62.5 -45.7 11.9 -15.2 60.8 64 68 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.893 112.1 49.2 -67.0 -39.8 13.0 -13.3 57.7 65 69 A L H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.903 109.6 52.9 -64.0 -41.2 16.5 -12.6 59.1 66 70 A X H X S+ 0 0 15 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.930 113.5 43.5 -58.5 -43.4 16.9 -16.2 60.1 67 71 A F H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.804 108.6 57.4 -76.3 -28.0 16.1 -17.2 56.5 68 72 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.932 109.3 45.6 -64.3 -44.6 18.3 -14.5 55.0 69 73 A A H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.906 111.9 53.6 -64.9 -38.0 21.3 -15.9 56.9 70 74 A R H X S+ 0 0 4 -4,-1.8 4,-3.1 -5,-0.2 5,-0.2 0.904 105.8 51.9 -62.0 -44.5 20.2 -19.4 55.8 71 75 A A H X S+ 0 0 7 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.915 112.4 45.5 -57.8 -45.0 20.1 -18.5 52.1 72 76 A Q H X S+ 0 0 6 -4,-1.8 4,-2.5 2,-0.2 5,-0.2 0.911 115.8 47.1 -64.1 -44.8 23.7 -17.0 52.3 73 77 A H H X>S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-2.0 0.895 111.0 50.8 -66.1 -43.3 24.9 -20.0 54.2 74 78 A L H <>S+ 0 0 5 -4,-3.1 5,-2.6 3,-0.2 -1,-0.2 0.930 116.6 41.0 -59.0 -45.5 23.3 -22.6 51.9 75 79 A A H <5S+ 0 0 55 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.884 123.1 37.5 -72.2 -40.8 24.8 -20.9 48.8 76 80 A G H <5S+ 0 0 47 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.810 135.2 2.8 -82.9 -33.9 28.2 -20.2 50.2 77 81 A V T X5S+ 0 0 23 -4,-2.5 4,-1.9 -5,-0.2 -3,-0.2 0.759 121.3 48.7-123.5 -54.9 28.9 -23.3 52.4 78 82 A I H > S+ 0 0 46 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.939 111.8 49.4 -56.9 -45.5 29.3 -26.5 47.7 81 85 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.1 1,-0.2 3,-0.9 0.921 110.5 49.2 -57.9 -48.2 30.3 -28.9 50.5 82 86 A L H ><5S+ 0 0 19 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.858 107.4 56.7 -61.0 -32.9 27.6 -31.4 49.5 83 87 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.715 102.9 54.3 -72.4 -20.5 28.8 -31.1 45.8 84 88 A R T <<5S- 0 0 128 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.466 122.4-108.6 -87.5 -4.0 32.3 -32.2 46.9 85 89 A G T < 5 + 0 0 31 -3,-1.2 -56,-0.2 -4,-0.3 -3,-0.2 0.562 69.0 150.6 88.5 11.8 30.8 -35.3 48.5 86 90 A A < - 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0 0 72 0, 0.0 4,-1.6 0, 0.0 3,-1.0 -0.291 21.2-125.7 -65.6 143.8 2.2 -20.8 62.1 109 113 A E H 3> S+ 0 0 121 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.838 108.4 61.5 -56.6 -34.7 4.0 -23.8 60.7 110 114 A A H 3> S+ 0 0 63 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.846 104.0 48.3 -63.1 -34.8 2.6 -23.1 57.2 111 115 A R H <> S+ 0 0 60 -3,-1.0 4,-1.4 2,-0.2 -1,-0.2 0.865 112.1 47.9 -75.9 -36.4 4.4 -19.7 57.1 112 116 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.929 112.1 51.2 -66.4 -42.5 7.7 -21.2 58.2 113 117 A A H X S+ 0 0 22 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.862 103.3 58.8 -62.5 -36.7 7.2 -24.0 55.6 114 118 A A H X S+ 0 0 48 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.925 111.3 40.7 -58.5 -43.3 6.6 -21.3 52.9 115 119 A L H X S+ 0 0 2 -4,-1.4 4,-3.0 2,-0.2 5,-0.4 0.833 109.0 60.0 -74.0 -33.6 10.0 -19.8 53.6 116 120 A E H X S+ 0 0 19 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.959 112.7 39.3 -56.2 -50.0 11.6 -23.2 53.9 117 121 A S H X S+ 0 0 62 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.891 114.4 53.6 -65.3 -43.3 10.5 -24.0 50.4 118 122 A F H < S+ 0 0 24 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.927 121.1 30.6 -58.6 -45.0 11.3 -20.5 49.1 119 123 A V H < S+ 0 0 11 -4,-3.0 -2,-0.2 1,-0.1 -1,-0.2 0.877 130.0 31.6 -85.3 -39.4 14.9 -20.6 50.4 120 124 A Q H >< S- 0 0 0 -4,-2.9 3,-2.0 -5,-0.4 2,-0.3 0.569 78.5-160.6-100.7 -11.4 15.8 -24.3 50.2 121 125 A G T 3< S- 0 0 35 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.1 -0.516 76.5 -22.7 60.3-125.6 13.9 -25.6 47.2 122 126 A D T 3 S+ 0 0 160 -2,-0.3 -1,-0.3 2,-0.0 2,-0.2 0.569 108.2 118.4 -89.5 -10.7 13.8 -29.3 47.7 123 127 A L < + 0 0 33 -3,-2.0 -3,-0.1 -6,-0.1 3,-0.0 -0.378 31.7 157.8 -67.1 127.0 16.9 -29.5 50.0 124 128 A R - 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