==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 06-MAR-02 1L4Y . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR Y.GU,L.RESHETNIKOVA,Y.LI,Y.WU,H.YAN,S.SINGH,X.JI . 165 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8341.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 10.3 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 . 11 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 44.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.8 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 2 1 1 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 1 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 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 1 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 A 0 0 73 0, 0.0 68,-0.1 0, 0.0 67,-0.1 0.000 360.0 360.0 360.0 149.6 41.6 18.2 -5.5 2 3 A P - 0 0 8 0, 0.0 93,-0.4 0, 0.0 71,-0.2 -0.300 360.0-126.4 -64.3 150.5 41.1 15.3 -3.1 3 4 A K S S- 0 0 109 70,-2.3 2,-0.3 69,-0.4 71,-0.2 0.853 93.3 -9.6 -63.9 -32.7 37.8 13.4 -3.2 4 5 A A E -a 74 0A 0 69,-1.0 71,-2.6 161,-0.1 2,-0.5 -0.949 59.6-145.5-165.0 144.2 37.5 14.1 0.5 5 6 A V E -ab 75 96A 0 90,-2.1 92,-2.9 -2,-0.3 2,-0.5 -0.976 21.9-149.6-116.3 121.1 39.7 15.5 3.3 6 7 A L E +ab 76 97A 0 69,-3.1 71,-2.3 -2,-0.5 2,-0.3 -0.785 19.9 172.1 -98.1 130.4 39.1 13.9 6.7 7 8 A V E + b 0 98A 2 90,-2.6 92,-2.5 -2,-0.5 2,-0.3 -0.930 16.8 111.3-131.6 155.9 39.5 15.9 9.9 8 9 A G - 0 0 1 -2,-0.3 3,-0.1 69,-0.2 92,-0.1 -0.892 60.5 -56.9 160.0 173.5 38.8 15.1 13.5 9 10 A L S > S- 0 0 3 90,-0.5 3,-2.2 -2,-0.3 5,-0.4 -0.137 74.4 -67.6 -71.2 168.8 40.3 14.3 16.9 10 11 A P T 3 S+ 0 0 16 0, 0.0 100,-0.2 0, 0.0 -1,-0.2 -0.390 126.1 14.6 -58.6 130.5 42.7 11.5 17.7 11 12 A G T 3 S+ 0 0 11 98,-0.1 -2,-0.1 -3,-0.1 98,-0.1 0.544 86.3 118.8 82.2 6.2 40.8 8.3 17.2 12 13 A S S < S- 0 0 1 -3,-2.2 -3,-0.1 89,-0.1 -1,-0.1 0.649 94.0 -97.0 -77.6 -13.5 37.8 9.8 15.4 13 14 A G S >>S+ 0 0 13 -4,-0.3 4,-2.9 -5,-0.1 5,-0.8 0.604 76.0 141.9 112.4 15.0 38.7 7.5 12.5 14 15 A K H >5S+ 0 0 19 -5,-0.4 4,-1.0 1,-0.2 5,-0.1 0.913 82.9 36.0 -52.8 -48.6 40.8 9.6 10.1 15 16 A S H >5S+ 0 0 69 3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 123.7 43.1 -72.3 -41.9 43.2 6.7 9.2 16 17 A T H >5S+ 0 0 56 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.942 120.2 37.9 -70.2 -54.0 40.6 3.9 9.4 17 18 A I H X5S+ 0 0 6 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.850 116.9 56.2 -67.7 -32.8 37.7 5.6 7.5 18 19 A G H XS+ 0 0 3 -4,-2.2 5,-2.3 -5,-0.3 4,-1.0 0.900 110.1 51.2 -65.5 -43.9 39.8 5.2 -0.4 23 24 A K H ><5S+ 0 0 173 -4,-2.1 3,-0.7 1,-0.2 -2,-0.2 0.940 110.3 50.5 -59.4 -45.4 39.6 1.5 -1.0 24 25 A A H 3<5S+ 0 0 61 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.858 113.7 43.7 -61.0 -39.2 35.9 1.9 -1.8 25 26 A L H 3<5S- 0 0 64 -4,-1.8 -1,-0.2 2,-0.1 -2,-0.2 0.539 109.5-122.5 -84.2 -8.1 36.6 4.8 -4.3 26 27 A G T <<5S+ 0 0 69 -4,-1.0 2,-0.2 -3,-0.7 -3,-0.2 0.802 74.6 116.0 70.6 27.2 39.5 3.0 -5.8 27 28 A V < - 0 0 46 -5,-2.3 -1,-0.3 -6,-0.2 2,-0.2 -0.691 67.7 -94.6-119.3 175.0 41.8 5.9 -5.0 28 29 A G - 0 0 41 -2,-0.2 46,-2.8 -3,-0.1 2,-0.5 -0.549 26.2-130.2 -93.3 157.3 44.8 6.3 -2.8 29 30 A L E -c 74 0A 60 44,-0.2 2,-0.5 -2,-0.2 46,-0.2 -0.904 17.4-166.4-104.8 132.5 44.9 7.5 0.8 30 31 A L E -c 75 0A 43 44,-2.8 46,-2.4 -2,-0.5 2,-0.6 -0.974 2.1-164.8-120.5 114.6 47.4 10.2 1.7 31 32 A D E > -c 76 0A 22 -2,-0.5 4,-2.3 44,-0.2 3,-0.3 -0.903 14.0-146.9-102.0 119.4 48.0 10.7 5.4 32 33 A T H > S+ 0 0 0 44,-2.3 4,-1.2 -2,-0.6 -1,-0.1 0.821 97.2 56.0 -54.4 -36.1 49.7 14.0 6.1 33 34 A D H > S+ 0 0 53 43,-0.3 4,-2.0 1,-0.2 3,-0.5 0.953 110.9 45.0 -62.0 -46.8 51.6 12.6 9.2 34 35 A V H > S+ 0 0 60 -3,-0.3 4,-2.6 1,-0.2 5,-0.2 0.881 108.1 56.1 -62.2 -41.5 53.0 9.8 7.0 35 36 A A H X S+ 0 0 23 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.775 109.2 50.2 -62.3 -25.5 53.9 12.2 4.2 36 37 A I H X S+ 0 0 0 -4,-1.2 4,-2.2 -3,-0.5 6,-0.3 0.897 110.0 46.2 -79.3 -44.8 55.9 14.2 6.8 37 38 A E H X S+ 0 0 78 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.874 117.6 45.9 -65.6 -35.8 57.8 11.2 8.2 38 39 A Q H < S+ 0 0 154 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.862 111.7 50.5 -74.8 -36.5 58.5 10.1 4.6 39 40 A R H < S+ 0 0 122 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.881 127.1 24.5 -68.9 -37.0 59.5 13.6 3.5 40 41 A T H < S- 0 0 39 -4,-2.2 -2,-0.2 2,-0.3 -1,-0.2 0.445 89.8-136.1-107.8 -3.2 61.9 14.0 6.4 41 42 A G S < S+ 0 0 71 -4,-1.5 2,-0.3 1,-0.2 -3,-0.1 0.370 74.7 112.1 64.7 -13.1 62.8 10.4 7.3 42 43 A R S S- 0 0 90 -6,-0.3 -2,-0.3 1,-0.1 -1,-0.2 -0.706 73.1-116.4 -93.5 144.6 62.3 11.7 10.8 43 44 A S > - 0 0 41 -2,-0.3 4,-1.6 -3,-0.1 5,-0.2 -0.233 33.0-101.8 -70.9 168.3 59.4 10.5 13.0 44 45 A I H > S+ 0 0 27 2,-0.2 4,-2.1 1,-0.2 3,-0.1 0.956 120.3 49.7 -54.1 -53.6 56.8 13.0 14.1 45 46 A A H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 5,-0.4 0.948 104.6 52.7 -51.1 -66.1 58.4 13.1 17.6 46 47 A D H > S+ 0 0 91 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.860 110.8 51.2 -40.8 -44.7 62.0 13.8 16.7 47 48 A I H X>S+ 0 0 0 -4,-1.6 5,-1.7 2,-0.2 4,-1.1 0.956 117.0 39.2 -58.7 -53.1 60.8 16.7 14.6 48 49 A F H X5S+ 0 0 52 -4,-2.1 4,-1.5 3,-0.2 -2,-0.2 0.997 117.4 47.4 -58.9 -69.5 58.9 18.1 17.5 49 50 A A H <5S+ 0 0 89 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.887 127.0 30.3 -37.5 -56.6 61.4 17.2 20.2 50 51 A T H <5S+ 0 0 97 -4,-3.3 -3,-0.2 -5,-0.4 -2,-0.2 0.979 138.8 15.2 -67.7 -84.3 64.1 18.8 18.0 51 52 A D H <5S- 0 0 50 -4,-1.1 4,-0.5 -5,-0.3 -3,-0.2 0.760 95.7-156.6 -66.2 -31.1 62.6 21.6 15.9 52 53 A G X< - 0 0 19 -5,-1.7 4,-2.2 -4,-1.5 3,-0.3 -0.100 36.7 -39.6 79.6 178.8 59.4 21.9 17.8 53 54 A E H >> S+ 0 0 92 2,-0.2 4,-1.8 1,-0.2 3,-1.7 0.930 126.2 49.8 -41.4 -90.0 55.9 23.3 16.8 54 55 A Q H 3> S+ 0 0 130 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.736 118.5 44.0 -24.5 -46.4 56.4 26.3 14.6 55 56 A E H 3> S+ 0 0 63 -4,-0.5 4,-1.6 -3,-0.3 -1,-0.3 0.871 116.2 45.1 -74.5 -39.6 58.8 24.3 12.5 56 57 A F H XX S+ 0 0 2 -4,-2.2 4,-3.4 -3,-1.7 3,-0.9 0.994 114.4 48.2 -64.7 -61.2 56.7 21.1 12.4 57 58 A R H 3X S+ 0 0 29 -4,-1.8 4,-3.2 1,-0.3 5,-0.2 0.826 109.7 53.8 -46.7 -40.2 53.5 23.1 11.6 58 59 A R H 3X S+ 0 0 158 -4,-1.5 4,-1.6 -5,-0.5 -1,-0.3 0.897 113.3 42.6 -63.4 -40.4 55.3 24.9 8.9 59 60 A I H - 0 0 4 -2,-0.3 3,-2.2 1,-0.1 4,-0.4 -0.318 39.8-109.2 -57.1 141.6 46.9 15.3 11.2 79 80 A G T 3 S+ 0 0 13 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.707 115.0 42.2 -46.9 -29.1 44.7 16.2 14.1 80 81 A G T > S+ 0 0 4 1,-0.2 3,-1.7 2,-0.1 4,-0.3 0.418 82.7 97.6-103.1 3.1 46.4 19.6 14.8 81 82 A A G X S+ 0 0 0 -3,-2.2 3,-1.9 1,-0.3 6,-0.3 0.865 77.0 62.6 -57.8 -38.0 46.8 20.8 11.2 82 83 A V G 3 S+ 0 0 1 -4,-0.4 -1,-0.3 1,-0.3 6,-0.2 0.647 86.0 73.9 -64.8 -14.1 43.7 22.9 11.5 83 84 A T G < S+ 0 0 52 -3,-1.7 -1,-0.3 4,-0.1 -2,-0.2 0.688 81.3 83.5 -72.3 -15.7 45.3 25.0 14.2 84 85 A S S X> S- 0 0 12 -3,-1.9 4,-1.9 -4,-0.3 3,-1.1 -0.786 73.7-149.8 -89.2 119.0 47.4 26.6 11.5 85 86 A P H 3> S+ 0 0 88 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.874 98.3 60.9 -55.4 -36.2 45.5 29.5 9.8 86 87 A G H 3> S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.854 105.4 48.1 -59.5 -33.4 47.4 28.7 6.6 87 88 A V H <> S+ 0 0 0 -3,-1.1 4,-1.9 -6,-0.3 -1,-0.2 0.937 109.2 50.3 -72.9 -47.2 45.9 25.3 6.6 88 89 A R H X S+ 0 0 58 -4,-1.9 4,-0.9 -7,-0.2 -2,-0.2 0.873 112.3 50.6 -59.2 -33.8 42.4 26.5 7.3 89 90 A A H >< S+ 0 0 60 -4,-2.3 3,-0.6 -5,-0.2 -1,-0.2 0.913 108.3 50.1 -69.5 -43.8 42.9 28.9 4.4 90 91 A A H 3< S+ 0 0 15 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.795 106.0 58.6 -64.7 -29.0 44.1 26.2 2.0 91 92 A L H >< S+ 0 0 3 -4,-1.9 3,-2.7 -5,-0.1 -1,-0.2 0.766 75.3 115.7 -73.8 -26.9 41.1 24.0 2.8 92 93 A A T << S+ 0 0 80 -4,-0.9 3,-0.1 -3,-0.6 50,-0.0 -0.182 83.0 18.1 -48.5 124.3 38.5 26.6 1.7 93 94 A G T 3 S+ 0 0 86 1,-0.4 -1,-0.3 3,-0.0 -2,-0.1 0.062 102.3 110.4 101.0 -25.2 36.6 25.2 -1.2 94 95 A H S < S- 0 0 36 -3,-2.7 2,-0.8 -4,-0.1 -1,-0.4 -0.310 80.2-101.3 -80.0 165.9 37.6 21.6 -0.6 95 96 A T - 0 0 55 -93,-0.4 -90,-2.1 -3,-0.1 2,-0.5 -0.819 45.5-174.7 -88.4 113.8 35.3 18.8 0.5 96 97 A V E -b 5 0A 1 -2,-0.8 48,-2.6 -92,-0.2 49,-2.2 -0.953 10.8-161.3-118.7 114.8 36.1 18.4 4.2 97 98 A V E -bd 6 145A 0 -92,-2.9 -90,-2.6 -2,-0.5 2,-0.7 -0.854 5.8-155.4 -99.2 120.3 34.5 15.6 6.2 98 99 A Y E -bd 7 146A 11 47,-3.4 49,-2.9 -2,-0.6 2,-0.8 -0.847 6.4-151.2 -97.3 110.7 34.6 16.2 10.0 99 100 A L E - d 0 147A 1 -92,-2.5 -90,-0.5 -2,-0.7 2,-0.3 -0.740 17.6-154.0 -82.6 108.8 34.4 12.8 11.8 100 101 A E E + d 0 148A 60 47,-3.0 49,-2.5 -2,-0.8 2,-0.3 -0.662 20.1 168.2 -88.2 141.7 32.6 13.6 15.1 101 102 A I - 0 0 12 -2,-0.3 -92,-0.1 47,-0.1 -89,-0.1 -0.992 33.2-115.6-149.6 144.2 33.2 11.5 18.2 102 103 A S > - 0 0 47 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.322 30.6-115.9 -73.3 163.7 32.3 12.0 21.9 103 104 A A H > S+ 0 0 12 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.894 112.8 54.9 -68.7 -39.8 35.2 12.2 24.4 104 105 A A H > S+ 0 0 57 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.906 116.7 35.4 -60.9 -44.4 34.2 9.0 26.2 105 106 A E H > S+ 0 0 76 2,-0.2 4,-1.8 1,-0.1 3,-0.2 0.897 116.0 55.7 -76.9 -41.4 34.3 6.9 23.0 106 107 A G H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 3,-0.3 0.927 107.3 48.2 -56.8 -47.9 37.2 8.9 21.5 107 108 A V H < S+ 0 0 12 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.800 112.1 50.9 -65.2 -27.3 39.5 8.3 24.5 108 109 A R H < S+ 0 0 171 -4,-0.8 3,-0.3 -5,-0.2 -1,-0.2 0.766 105.0 55.3 -81.2 -25.8 38.6 4.6 24.5 109 110 A R H < S+ 0 0 88 -4,-1.8 3,-0.4 -3,-0.3 -2,-0.2 0.809 109.6 48.0 -75.1 -27.9 39.4 4.1 20.8 110 111 A T S >< S+ 0 0 2 -4,-1.3 3,-1.1 1,-0.2 4,-0.4 0.492 75.1 102.6 -90.9 -5.6 42.9 5.5 21.3 111 112 A G T 3 + 0 0 37 -4,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.480 55.9 99.1 -57.8 3.9 43.8 3.4 24.3 112 113 A G T 3 S- 0 0 61 -3,-0.4 -1,-0.3 1,-0.1 -2,-0.1 0.410 89.0-131.6 -73.0 0.5 45.8 1.5 21.7 113 114 A N < + 0 0 149 -3,-1.1 2,-0.5 1,-0.2 -2,-0.1 0.707 53.6 152.8 56.2 19.1 49.1 3.2 22.7 114 115 A T S S- 0 0 57 -4,-0.4 -1,-0.2 1,-0.2 -3,-0.1 0.152 77.8 -75.7 -68.5 24.9 49.5 3.7 18.9 115 116 A V + 0 0 119 -2,-0.5 -1,-0.2 1,-0.2 -3,-0.0 0.966 65.3 172.1 77.5 79.7 51.6 6.7 19.7 116 117 A R > - 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