==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-APR-10 3MRS . COMPND 2 MOLECULE: SHIKIMATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR W.C.CHENG,T.J.CHEN,S.C.LIN,W.C.WANG . 149 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 115 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 13.4 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 . 12 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 43.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.0 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 0 1 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 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 1 A M 0 0 143 0, 0.0 91,-0.2 0, 0.0 90,-0.1 0.000 360.0 360.0 360.0 22.7 -22.8 0.2 19.1 2 2 A Q + 0 0 133 89,-0.4 2,-0.2 70,-0.1 90,-0.1 0.084 360.0 112.9-135.9 8.2 -19.2 -0.0 18.1 3 3 A H E S-a 92 0A 9 88,-0.5 90,-1.8 70,-0.2 2,-0.7 -0.552 70.9-132.6 -57.6 141.2 -19.7 -3.5 16.8 4 4 A L E -ab 93 75A 22 70,-2.7 72,-2.5 -2,-0.2 2,-0.6 -0.942 25.9-162.4-101.0 116.4 -19.3 -3.4 13.0 5 5 A V E -ab 94 76A 0 88,-3.2 90,-3.4 -2,-0.7 2,-0.5 -0.882 9.4-161.2-111.5 110.6 -22.3 -5.3 11.7 6 6 A L E +ab 95 77A 0 70,-2.8 72,-2.6 -2,-0.6 2,-0.3 -0.806 20.0 177.5 -89.3 123.9 -22.3 -6.5 8.1 7 7 A I E +ab 96 78A 0 88,-3.0 90,-2.5 -2,-0.5 2,-0.3 -0.902 17.5 105.2-127.3 154.6 -25.8 -7.2 7.0 8 8 A G - 0 0 0 70,-0.6 90,-0.1 -2,-0.3 74,-0.1 -0.899 64.6 -42.2 160.3-178.1 -27.2 -8.4 3.7 9 9 A F > - 0 0 28 88,-0.4 3,-1.3 -2,-0.3 5,-0.4 -0.235 62.5 -98.7 -66.3 153.6 -28.6 -11.3 1.8 10 10 A M T 3 S+ 0 0 38 1,-0.2 -1,-0.1 70,-0.2 98,-0.0 -0.605 114.1 33.5 -70.2 137.5 -27.3 -14.8 2.1 11 11 A G T 3 S+ 0 0 33 -2,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.280 88.0 107.7 92.1 -8.7 -25.0 -15.5 -0.8 12 12 A S S < S- 0 0 6 -3,-1.3 -2,-0.1 87,-0.0 -3,-0.1 0.596 90.9-115.8 -74.9 -12.4 -23.9 -11.9 -0.9 13 13 A G S > S+ 0 0 21 -4,-0.1 4,-1.4 -5,-0.1 5,-0.1 0.739 70.7 136.5 79.7 25.1 -20.5 -12.7 0.5 14 14 A K H > + 0 0 4 -5,-0.4 4,-2.3 2,-0.2 5,-0.1 0.842 67.6 59.0 -66.0 -36.4 -20.8 -10.9 3.9 15 15 A S H > S+ 0 0 35 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.944 108.4 44.1 -61.0 -47.2 -19.2 -13.8 5.9 16 16 A S H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.871 113.6 50.0 -65.8 -40.1 -16.0 -13.6 3.9 17 17 A L H X S+ 0 0 1 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.850 109.0 54.4 -63.6 -35.5 -15.9 -9.8 4.0 18 18 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.965 106.6 50.2 -63.5 -50.9 -16.4 -10.1 7.8 19 19 A Q H X S+ 0 0 114 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.942 114.9 43.2 -50.9 -54.8 -13.5 -12.4 8.1 20 20 A E H X S+ 0 0 76 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.804 112.2 53.2 -66.2 -31.8 -11.2 -10.0 6.1 21 21 A L H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.884 109.1 49.3 -69.0 -39.6 -12.6 -6.9 7.9 22 22 A G H X>S+ 0 0 1 -4,-2.7 5,-2.2 2,-0.2 4,-1.0 0.961 110.4 50.3 -59.7 -53.3 -11.8 -8.5 11.4 23 23 A L H ><5S+ 0 0 114 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.917 111.1 49.7 -49.8 -48.3 -8.3 -9.4 10.3 24 24 A A H 3<5S+ 0 0 53 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.814 119.9 35.4 -60.0 -37.2 -7.7 -5.8 9.0 25 25 A L H 3<5S- 0 0 55 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.329 108.3-116.8-102.6 4.1 -8.9 -4.2 12.2 26 26 A K T <<5 + 0 0 182 -4,-1.0 2,-0.4 -3,-0.8 -3,-0.2 0.925 69.6 138.2 53.3 49.4 -7.6 -6.8 14.7 27 27 A L < - 0 0 49 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.2 -0.962 58.7-111.8-122.7 142.6 -11.1 -7.6 15.8 28 28 A E - 0 0 135 45,-0.4 47,-2.4 -2,-0.4 2,-0.4 -0.432 33.8-143.8 -59.9 143.0 -12.9 -10.9 16.5 29 29 A V E -c 75 0A 46 45,-0.2 2,-0.4 -2,-0.1 47,-0.2 -0.939 12.6-166.1-121.7 134.6 -15.5 -11.8 14.0 30 30 A L E -c 76 0A 37 45,-2.6 47,-2.9 -2,-0.4 2,-0.6 -0.978 3.9-162.0-122.4 135.2 -18.8 -13.6 14.7 31 31 A D E >> -c 77 0A 30 -2,-0.4 4,-2.0 45,-0.2 3,-1.5 -0.936 8.6-157.3-121.1 105.8 -21.0 -15.1 12.0 32 32 A T H 3> S+ 0 0 0 45,-2.5 4,-2.5 -2,-0.6 5,-0.2 0.748 95.0 61.8 -60.8 -23.6 -24.5 -15.7 13.1 33 33 A D H 3> S+ 0 0 20 44,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.866 108.6 44.3 -59.1 -41.0 -24.9 -18.3 10.3 34 34 A M H <> S+ 0 0 90 -3,-1.5 4,-3.0 2,-0.2 -2,-0.2 0.933 114.0 47.4 -69.2 -48.0 -22.1 -20.2 12.1 35 35 A I H X S+ 0 0 20 -4,-2.0 4,-2.8 1,-0.2 5,-0.3 0.942 113.6 48.2 -60.8 -49.5 -23.5 -19.7 15.6 36 36 A I H X S+ 0 0 8 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.884 115.0 44.1 -60.4 -43.4 -27.0 -20.8 14.6 37 37 A S H X S+ 0 0 22 -4,-1.7 4,-2.1 -5,-0.2 -1,-0.2 0.923 113.9 51.4 -68.8 -43.6 -25.8 -23.9 12.8 38 38 A E H < S+ 0 0 132 -4,-3.0 -2,-0.2 2,-0.2 -1,-0.2 0.888 119.5 35.5 -52.5 -46.8 -23.4 -24.7 15.7 39 39 A R H < S+ 0 0 146 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.849 120.0 44.9 -83.8 -39.8 -26.2 -24.4 18.3 40 40 A V H < S- 0 0 53 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.844 101.1-134.3 -70.4 -34.3 -29.2 -25.8 16.3 41 41 A G S < S+ 0 0 64 -4,-2.1 2,-0.3 1,-0.3 -3,-0.1 0.355 70.4 98.0 94.0 -2.4 -27.0 -28.7 15.0 42 42 A L S S- 0 0 62 -6,-0.3 -1,-0.3 -5,-0.2 -2,-0.2 -0.854 78.0-103.0-116.1 152.2 -28.1 -28.5 11.4 43 43 A S > - 0 0 51 -2,-0.3 4,-2.4 1,-0.1 5,-0.3 -0.314 34.9-108.9 -62.2 152.0 -26.4 -26.8 8.4 44 44 A V H > S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.900 122.2 53.8 -36.1 -49.1 -27.8 -23.4 7.2 45 45 A R H > S+ 0 0 150 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.862 107.8 46.6 -69.7 -40.9 -29.1 -25.4 4.2 46 46 A E H >>S+ 0 0 74 2,-0.2 4,-3.1 1,-0.2 5,-0.5 0.842 111.6 51.4 -66.2 -40.7 -31.0 -28.0 6.2 47 47 A I H X>S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 5,-1.3 0.902 112.2 48.9 -59.7 -43.9 -32.6 -25.3 8.4 48 48 A F H <5S+ 0 0 70 -4,-2.4 5,-0.2 -5,-0.3 -2,-0.2 0.887 118.3 38.2 -62.7 -39.7 -33.6 -23.6 5.2 49 49 A E H <5S+ 0 0 136 -4,-1.9 -2,-0.2 3,-0.1 -3,-0.2 0.901 128.1 29.2 -81.0 -45.5 -35.1 -26.7 3.7 50 50 A E H <5S+ 0 0 151 -4,-3.1 -3,-0.2 -5,-0.1 -2,-0.2 0.836 135.6 24.1 -86.1 -36.9 -36.7 -28.4 6.7 51 51 A L T << - 0 0 26 -5,-1.3 4,-1.8 -6,-0.2 3,-0.3 0.077 27.1 -77.3 86.4 159.6 -37.8 -22.5 6.3 53 53 A E H > S+ 0 0 46 -5,-0.2 4,-2.7 1,-0.2 5,-0.2 0.792 123.8 61.9 -62.4 -38.8 -36.3 -19.0 6.1 54 54 A D H > S+ 0 0 92 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.894 108.4 45.5 -54.1 -40.9 -38.8 -17.4 8.6 55 55 A N H > S+ 0 0 79 -4,-0.4 4,-2.3 -3,-0.3 -2,-0.2 0.893 109.8 52.4 -75.9 -37.5 -37.4 -19.8 11.2 56 56 A F H X S+ 0 0 0 -4,-1.8 4,-1.7 1,-0.2 -2,-0.2 0.949 111.1 50.0 -52.0 -45.6 -33.7 -19.2 10.3 57 57 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.846 108.5 51.2 -68.0 -36.0 -34.6 -15.5 10.7 58 58 A M H X S+ 0 0 70 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.858 107.3 53.7 -63.3 -39.9 -36.2 -16.2 14.1 59 59 A F H < S+ 0 0 64 -4,-2.3 4,-0.4 1,-0.2 -2,-0.2 0.880 112.5 45.2 -61.0 -37.5 -33.0 -18.0 15.2 60 60 A E H >X S+ 0 0 0 -4,-1.7 4,-1.5 2,-0.2 3,-0.9 0.892 108.4 54.2 -75.7 -43.6 -31.1 -15.0 14.2 61 61 A K H 3X S+ 0 0 78 -4,-2.3 4,-0.8 1,-0.3 -2,-0.2 0.860 109.1 50.0 -62.2 -39.5 -33.4 -12.4 15.8 62 62 A N H 3X S+ 0 0 96 -4,-2.0 4,-0.7 1,-0.2 -1,-0.3 0.642 107.9 53.8 -69.3 -18.5 -33.1 -14.2 19.1 63 63 A L H <> S+ 0 0 8 -3,-0.9 4,-1.8 -4,-0.4 -2,-0.2 0.758 95.3 68.9 -89.5 -25.9 -29.3 -14.3 18.9 64 64 A I H X S+ 0 0 9 -4,-1.5 4,-0.6 2,-0.2 -2,-0.2 0.894 97.1 51.3 -57.1 -45.3 -29.0 -10.5 18.4 65 65 A D H >< S+ 0 0 105 -4,-0.8 3,-1.2 1,-0.3 -1,-0.2 0.913 109.6 50.2 -62.9 -42.9 -30.1 -9.8 22.0 66 66 A E H >< S+ 0 0 78 -4,-0.7 3,-2.6 1,-0.2 -1,-0.3 0.853 100.5 66.3 -57.3 -35.9 -27.5 -12.2 23.3 67 67 A L H >< S+ 0 0 7 -4,-1.8 3,-1.1 1,-0.3 -1,-0.2 0.665 86.7 66.5 -71.3 -11.2 -25.0 -10.4 21.1 68 68 A K T << S+ 0 0 107 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.518 83.7 78.0 -81.9 -4.7 -25.4 -7.3 23.2 69 69 A T T < + 0 0 102 -3,-2.6 2,-0.3 -4,-0.1 -1,-0.2 0.603 69.6 117.9 -64.7 -17.0 -23.8 -9.4 25.9 70 70 A L < - 0 0 45 -3,-1.1 4,-0.1 1,-0.2 -3,-0.0 -0.383 48.6-167.3 -71.2 121.6 -20.4 -8.8 24.1 71 71 A K S S+ 0 0 199 -2,-0.3 -1,-0.2 2,-0.1 -3,-0.0 0.780 73.4 51.4 -77.0 -26.9 -17.9 -6.9 26.3 72 72 A T S S- 0 0 84 1,-0.0 2,-0.2 -70,-0.0 -70,-0.1 -0.759 94.9 -98.6-109.7 153.4 -15.6 -6.2 23.3 73 73 A P - 0 0 49 0, 0.0 -45,-0.4 0, 0.0 2,-0.3 -0.557 49.1-175.9 -64.0 133.3 -16.2 -4.6 19.8 74 74 A H - 0 0 15 -2,-0.2 -70,-2.7 -47,-0.1 2,-0.5 -0.916 34.2-119.4-129.3 152.8 -16.7 -7.3 17.1 75 75 A V E -bc 4 29A 0 -47,-2.4 -45,-2.6 -2,-0.3 2,-0.4 -0.853 40.3-169.0 -80.9 132.5 -17.2 -7.6 13.4 76 76 A I E -bc 5 30A 0 -72,-2.5 -70,-2.8 -2,-0.5 2,-0.6 -0.989 16.1-159.6-133.7 118.4 -20.5 -9.5 13.1 77 77 A S E +bc 6 31A 0 -47,-2.9 -45,-2.5 -2,-0.4 -44,-0.3 -0.908 43.3 116.7 -96.5 123.3 -21.9 -10.9 9.9 78 78 A T E +b 7 0A 0 -72,-2.6 -70,-0.6 -2,-0.6 4,-0.1 -0.846 10.0 104.8-158.4-166.6 -25.6 -11.4 10.2 79 79 A G > + 0 0 0 -2,-0.2 3,-1.3 -72,-0.2 4,-0.1 0.454 38.9 131.2 96.8 1.0 -28.9 -10.3 8.7 80 80 A G T 3 S+ 0 0 5 1,-0.3 -70,-0.2 -71,-0.1 -23,-0.2 0.616 83.1 44.6 -56.7 -14.8 -29.8 -13.4 6.7 81 81 A G T >> + 0 0 0 -24,-0.2 3,-1.2 -25,-0.2 4,-0.5 -0.298 67.6 145.6-128.6 53.0 -33.2 -13.1 8.4 82 82 A I T <4 + 0 0 4 -3,-1.3 3,-0.5 1,-0.3 -1,-0.1 0.699 61.5 75.6 -59.8 -27.3 -34.0 -9.3 8.1 83 83 A V T 34 S+ 0 0 43 1,-0.2 -1,-0.3 -3,-0.1 -29,-0.1 0.897 104.2 37.1 -54.0 -41.5 -37.7 -10.0 7.8 84 84 A M T <4 S+ 0 0 61 -3,-1.2 2,-0.3 -30,-0.1 -1,-0.2 0.582 98.1 103.2 -86.8 -12.0 -37.9 -10.7 11.5 85 85 A H < - 0 0 10 -4,-0.5 2,-0.7 -3,-0.5 3,-0.1 -0.480 51.6-162.5 -77.0 130.5 -35.4 -8.1 12.7 86 86 A E S S- 0 0 192 -2,-0.3 -3,-0.0 1,-0.1 -2,-0.0 -0.910 70.3 -32.8-113.7 113.4 -36.4 -4.9 14.2 87 87 A N > - 0 0 75 -2,-0.7 3,-2.2 1,-0.1 4,-0.1 0.891 52.3-173.2 54.8 64.4 -33.6 -2.5 14.1 88 88 A L G >> S+ 0 0 4 1,-0.3 3,-2.3 2,-0.2 4,-0.7 0.631 72.9 91.4 -61.2 -3.8 -30.3 -4.2 14.3 89 89 A K G 34 S+ 0 0 73 1,-0.3 3,-0.3 2,-0.2 -1,-0.3 0.734 73.4 68.8 -57.9 -23.2 -28.8 -0.8 14.5 90 90 A G G <4 S+ 0 0 30 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.481 95.5 56.6 -72.5 -5.1 -29.2 -1.2 18.3 91 91 A L T <4 S- 0 0 1 -3,-2.3 -88,-0.5 1,-0.4 -89,-0.4 0.688 124.2 -78.7 -92.8 -27.9 -26.5 -3.8 18.0 92 92 A G E < S-a 3 0A 3 -4,-0.7 2,-0.6 -3,-0.3 -1,-0.4 -0.986 75.8 -19.7 160.2-162.7 -24.0 -1.4 16.4 93 93 A T E -a 4 0A 45 -90,-1.8 -88,-3.2 -2,-0.3 2,-0.4 -0.695 64.9-151.9 -80.2 116.2 -23.0 0.3 13.2 94 94 A T E -a 5 0A 0 -2,-0.6 36,-1.7 -90,-0.2 35,-1.6 -0.779 10.9-163.3 -98.7 133.4 -24.6 -1.7 10.4 95 95 A F E -ad 6 130A 2 -90,-3.4 -88,-3.0 -2,-0.4 2,-0.6 -0.975 11.6-147.5-116.7 116.3 -23.2 -1.9 6.8 96 96 A Y E -ad 7 131A 0 34,-3.0 36,-3.5 -2,-0.5 2,-1.2 -0.793 7.4-147.5 -82.3 119.2 -25.6 -3.2 4.2 97 97 A L E - 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