==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 19-JUL-11 3B21 . COMPND 2 MOLECULE: ORF169B; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR T.SANADA,M.KIM,C.SASAKAWA,T.MIZUSHIMA . 192 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9881.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 1 0.5 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 . 17 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.1 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 1 1 0 0 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 3 1 0 2 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 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 21 A N 0 0 162 0, 0.0 191,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 126.2 21.4 3.0 10.0 2 22 A V - 0 0 51 56,-0.2 2,-0.7 1,-0.1 56,-0.3 -0.280 360.0-150.4 -56.6 128.6 22.8 6.4 8.9 3 23 A N >> - 0 0 75 1,-0.2 4,-1.9 54,-0.1 3,-0.5 -0.883 8.0-167.8-107.0 106.6 23.8 8.6 11.8 4 24 A V H 3> S+ 0 0 20 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.870 86.9 57.6 -62.9 -36.7 23.4 12.3 10.9 5 25 A K H 3> S+ 0 0 155 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.859 106.2 50.2 -66.0 -32.7 25.4 13.5 13.9 6 26 A K H <> S+ 0 0 126 -3,-0.5 4,-2.5 2,-0.2 5,-0.2 0.916 108.3 52.9 -67.1 -45.4 28.4 11.5 12.7 7 27 A L H X S+ 0 0 50 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.923 110.4 48.4 -51.3 -48.2 28.1 13.0 9.2 8 28 A L H X S+ 0 0 25 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.872 109.4 52.2 -63.9 -39.5 28.1 16.4 10.8 9 29 A E H X S+ 0 0 120 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.951 113.1 43.6 -60.8 -51.8 31.2 15.7 12.9 10 30 A S H >< S+ 0 0 72 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.952 114.8 50.1 -57.4 -50.9 33.2 14.4 10.0 11 31 A L H >< S+ 0 0 6 -4,-2.6 3,-1.5 1,-0.3 -1,-0.2 0.864 106.7 53.6 -58.5 -42.1 32.1 17.3 7.8 12 32 A N H 3< S+ 0 0 70 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.517 96.9 67.1 -78.6 -2.8 32.9 20.0 10.4 13 33 A S T << S+ 0 0 108 -3,-1.4 2,-0.3 -4,-0.5 -1,-0.3 0.364 87.5 102.0 -88.5 3.7 36.5 18.6 10.6 14 34 A K S < S- 0 0 83 -3,-1.5 2,-2.1 -4,-0.1 7,-0.1 -0.676 78.5-128.1 -98.9 142.7 37.1 19.8 7.0 15 35 A S S S+ 0 0 133 -2,-0.3 2,-0.4 2,-0.0 -3,-0.1 -0.538 71.4 123.5 -76.6 69.3 38.9 22.7 5.5 16 36 A L - 0 0 55 -2,-2.1 -2,-0.1 -5,-0.2 5,-0.0 -0.993 63.7-112.9-133.9 140.6 35.8 23.5 3.4 17 37 A G > - 0 0 47 -2,-0.4 4,-1.9 1,-0.1 5,-0.2 -0.160 38.2 -98.9 -65.8 165.4 33.8 26.7 3.2 18 38 A D H > S+ 0 0 74 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.866 121.6 49.5 -54.9 -42.3 30.2 26.8 4.5 19 39 A M H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.903 110.8 49.3 -68.2 -38.4 28.6 26.4 1.1 20 40 A D H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.824 109.2 53.7 -68.8 -32.7 30.7 23.4 0.2 21 41 A K H X S+ 0 0 26 -4,-1.9 4,-2.1 2,-0.2 5,-0.2 0.922 109.7 47.3 -64.8 -44.8 29.9 21.8 3.5 22 42 A D H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.904 111.8 51.1 -61.9 -42.8 26.2 22.3 2.7 23 43 A S H X S+ 0 0 46 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.874 109.4 50.0 -62.5 -39.6 26.7 20.8 -0.7 24 44 A E H X S+ 0 0 71 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.940 113.6 43.5 -67.5 -46.8 28.5 17.8 0.6 25 45 A L H X S+ 0 0 4 -4,-2.1 4,-2.8 1,-0.2 5,-0.2 0.904 113.7 52.3 -64.4 -41.4 25.8 16.9 3.2 26 46 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 119,-0.2 0.880 109.9 48.0 -62.7 -38.7 23.1 17.6 0.7 27 47 A A H X S+ 0 0 35 -4,-2.1 4,-1.4 117,-0.3 -1,-0.2 0.873 112.6 49.5 -70.2 -37.4 24.7 15.2 -1.9 28 48 A T H X S+ 0 0 55 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.923 114.7 44.0 -63.0 -47.3 25.1 12.5 0.8 29 49 A L H >X S+ 0 0 0 -4,-2.8 4,-3.4 1,-0.2 3,-0.8 0.875 106.2 62.4 -66.7 -36.9 21.5 12.9 1.9 30 50 A Q H 3X S+ 0 0 29 -4,-2.5 4,-2.1 1,-0.3 7,-0.2 0.896 99.0 54.0 -55.9 -41.7 20.2 13.0 -1.7 31 51 A K H 3< S+ 0 0 146 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.793 118.8 36.4 -64.0 -26.7 21.5 9.5 -2.4 32 52 A M H << S+ 0 0 32 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.882 125.6 33.9 -91.2 -46.0 19.5 8.3 0.6 33 53 A I H < S+ 0 0 2 -4,-3.4 28,-2.3 1,-0.2 -3,-0.2 0.844 132.2 26.6 -84.5 -36.7 16.4 10.4 0.5 34 54 A N >< + 0 0 13 -4,-2.1 3,-1.6 -5,-0.4 -1,-0.2 -0.499 68.6 153.4-124.6 64.1 15.9 10.8 -3.3 35 55 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.813 72.0 60.0 -64.7 -30.1 17.6 7.6 -4.7 36 56 A S T 3 S- 0 0 90 -3,-0.1 -5,-0.1 1,-0.1 -2,-0.0 0.608 102.0-133.7 -73.3 -11.2 15.5 7.7 -7.8 37 57 A G < + 0 0 48 -3,-1.6 -1,-0.1 -7,-0.2 -6,-0.0 0.783 39.5 175.5 60.5 27.5 16.8 11.1 -8.7 38 58 A G - 0 0 32 1,-0.1 -1,-0.2 3,-0.0 4,-0.1 -0.289 23.6-162.9 -58.2 148.8 13.3 12.4 -9.4 39 59 A D + 0 0 132 2,-0.1 -1,-0.1 104,-0.0 104,-0.0 0.017 51.3 111.7-124.4 26.1 13.0 16.1 -10.3 40 60 A G S S- 0 0 41 1,-0.1 2,-0.8 102,-0.1 102,-0.0 0.421 92.7 -57.1 -70.8-145.0 9.3 16.5 -9.7 41 61 A N + 0 0 135 84,-0.1 2,-1.7 1,-0.0 3,-0.3 -0.620 64.9 169.4-101.9 71.2 7.8 18.5 -6.9 42 62 A a >> + 0 0 22 -2,-0.8 3,-1.1 1,-0.2 4,-0.9 -0.518 17.1 150.7 -85.1 68.8 9.4 16.7 -4.0 43 63 A S H 3> S+ 0 0 20 -2,-1.7 4,-2.2 1,-0.3 -1,-0.2 0.719 74.9 70.1 -68.0 -18.3 8.6 19.1 -1.1 44 64 A G H 3> S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.816 89.6 58.9 -63.3 -33.5 8.7 15.7 0.6 45 65 A a H <> S+ 0 0 1 -3,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.954 107.4 44.2 -59.1 -51.7 12.5 15.8 -0.0 46 66 A A H X S+ 0 0 3 -4,-0.9 4,-2.0 2,-0.2 -2,-0.2 0.897 114.0 50.5 -62.7 -41.6 12.8 19.0 2.0 47 67 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.944 110.6 49.2 -59.9 -46.2 10.5 17.7 4.7 48 68 A H H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 11,-0.2 0.833 107.6 54.3 -66.6 -30.4 12.6 14.5 4.9 49 69 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.903 109.6 49.0 -63.7 -40.7 15.8 16.6 5.1 50 70 A C H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.924 109.3 50.9 -65.0 -43.7 14.2 18.4 8.1 51 71 A M H <>S+ 0 0 0 -4,-2.6 5,-2.6 1,-0.2 6,-0.4 0.909 111.7 49.0 -58.9 -42.6 13.2 15.1 9.7 52 72 A A H ><5S+ 0 0 1 -4,-2.1 3,-1.4 1,-0.2 5,-0.3 0.916 109.9 48.8 -63.7 -46.2 16.8 13.9 9.3 53 73 A M H 3<5S+ 0 0 15 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.726 108.1 56.4 -70.8 -19.7 18.4 17.0 10.8 54 74 A L T 3<5S- 0 0 55 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.511 120.7-109.1 -85.2 -6.3 16.0 16.8 13.7 55 75 A G T < 5S+ 0 0 65 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.624 82.6 125.7 89.6 14.6 17.2 13.2 14.5 56 76 A Y S > - 0 0 53 -3,-0.1 3,-2.7 1,-0.1 4,-0.8 -0.401 38.7 -86.1 -80.6 169.4 7.5 9.1 -4.6 64 84 A P G >4 S+ 0 0 113 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.843 129.5 51.3 -47.4 -42.5 4.9 10.8 -6.7 65 85 A N G 34 S+ 0 0 126 1,-0.2 3,-0.1 2,-0.1 4,-0.0 0.560 108.2 54.3 -74.9 -5.0 2.2 8.1 -6.1 66 86 A E G X> S+ 0 0 48 -3,-2.7 3,-1.8 1,-0.1 4,-0.5 0.497 79.9 90.1-102.4 -7.8 2.7 8.4 -2.3 67 87 A I G X<>S+ 0 0 47 -3,-1.1 5,-2.8 -4,-0.8 3,-1.0 0.865 79.9 62.8 -56.5 -36.3 2.2 12.2 -2.2 68 88 A S G 345S+ 0 0 91 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.662 90.2 69.7 -64.1 -17.7 -1.6 11.5 -1.6 69 89 A E G <45S- 0 0 87 -3,-1.8 -1,-0.2 3,-0.0 -2,-0.2 0.860 131.0 -39.2 -65.2 -36.4 -0.7 9.7 1.7 70 90 A Y T X<5S+ 0 0 43 -3,-1.0 3,-1.6 -4,-0.5 4,-0.2 0.401 125.4 70.4-161.3 -57.5 0.3 12.8 3.6 71 91 A M G > 5S+ 0 0 10 -5,-0.3 3,-1.8 1,-0.3 4,-0.4 0.808 84.3 79.0 -52.7 -32.9 2.3 15.5 1.7 72 92 A T G 3 S+ 0 0 23 -4,-0.4 3,-3.0 1,-0.2 4,-0.3 0.256 70.8 121.0 -95.3 14.1 1.2 22.8 4.5 76 96 A H T < S+ 0 0 110 -3,-1.3 3,-0.3 1,-0.3 -1,-0.2 0.696 76.6 50.1 -57.7 -20.2 -2.4 23.6 5.2 77 97 A R T 3 S+ 0 0 161 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.421 112.7 47.4 -92.3 2.1 -1.6 25.7 8.3 78 98 A H <> + 0 0 24 -3,-3.0 4,-2.4 2,-0.1 5,-0.2 0.248 68.9 113.2-127.7 13.1 1.0 27.8 6.5 79 99 A L H > S+ 0 0 107 -4,-0.3 4,-1.6 -3,-0.3 -1,-0.1 0.825 77.9 53.4 -65.8 -33.8 -0.6 28.9 3.2 80 100 A E H 4 S+ 0 0 177 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.946 112.8 42.9 -61.6 -51.0 -0.6 32.6 4.2 81 101 A Q H >4 S+ 0 0 72 1,-0.2 3,-1.0 2,-0.2 -2,-0.2 0.882 110.6 57.0 -66.1 -38.7 3.1 32.7 5.0 82 102 A I H 3< S+ 0 0 14 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.881 110.3 43.6 -60.0 -37.9 4.0 30.7 1.9 83 103 A D T 3< S+ 0 0 123 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.479 95.9 107.2 -88.5 -1.1 2.3 33.2 -0.4 84 104 A S S < S- 0 0 46 -3,-1.0 38,-0.2 -4,-0.5 -3,-0.1 -0.140 84.8-105.1 -74.3 170.6 3.7 36.2 1.4 85 105 A E + 0 0 149 1,-0.1 82,-0.1 36,-0.1 36,-0.1 0.926 57.4 170.9 -62.3 -47.5 6.5 38.5 0.2 86 106 A G - 0 0 38 80,-0.1 2,-0.7 2,-0.1 82,-0.2 -0.360 51.7 -13.4 72.9-148.3 9.1 37.1 2.5 87 107 A I E S-B 167 0B 27 80,-3.1 80,-1.7 -2,-0.1 2,-0.4 -0.820 71.6-158.8 -94.6 114.6 12.8 37.9 2.2 88 108 A V E -B 166 0B 39 -2,-0.7 78,-0.2 78,-0.2 -2,-0.1 -0.768 15.6-118.6-100.9 135.2 13.4 39.7 -1.1 89 109 A S - 0 0 8 76,-2.9 75,-0.5 -2,-0.4 -1,-0.1 -0.252 24.8-122.3 -67.2 156.5 16.8 39.9 -2.8 90 110 A H > - 0 0 97 4,-0.1 3,-2.0 73,-0.1 71,-0.2 -0.723 36.6 -89.8 -95.2 150.4 18.6 43.2 -3.4 91 111 A P T 3 S+ 0 0 81 0, 0.0 3,-0.1 0, 0.0 71,-0.1 -0.344 114.4 9.6 -55.8 133.3 19.7 44.3 -6.9 92 112 A N T 3 S+ 0 0 121 69,-0.4 2,-0.4 1,-0.3 70,-0.1 0.661 90.9 149.9 69.3 16.1 23.2 43.1 -7.6 93 113 A E < - 0 0 18 -3,-2.0 68,-3.1 68,-0.3 -1,-0.3 -0.691 43.7-128.4 -79.6 130.8 23.2 40.9 -4.4 94 114 A T B > -F 160 0C 34 -2,-0.4 4,-2.5 66,-0.2 5,-0.3 -0.349 19.2-112.9 -71.3 158.6 25.4 37.8 -4.8 95 115 A Y H > S+ 0 0 9 64,-2.3 4,-2.7 61,-0.3 5,-0.2 0.918 119.6 52.2 -54.7 -44.3 24.1 34.3 -4.1 96 116 A S H > S+ 0 0 43 61,-2.6 4,-2.1 63,-0.2 -1,-0.2 0.902 111.1 45.6 -61.0 -41.2 26.5 34.2 -1.1 97 117 A K H > S+ 0 0 108 60,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.895 113.5 48.1 -72.3 -39.6 25.3 37.5 0.3 98 118 A F H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.935 112.8 49.5 -63.6 -48.1 21.6 36.7 -0.1 99 119 A R H X S+ 0 0 20 -4,-2.7 4,-2.7 -5,-0.3 -2,-0.2 0.914 110.7 51.0 -53.5 -45.2 22.2 33.3 1.5 100 120 A E H X S+ 0 0 88 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.892 110.5 48.3 -65.5 -37.6 24.0 35.1 4.4 101 121 A R H X S+ 0 0 71 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.896 111.9 48.5 -70.8 -40.1 21.1 37.5 4.9 102 122 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.923 110.4 52.7 -63.3 -42.9 18.6 34.7 4.9 103 123 A A H X S+ 0 0 9 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.879 105.5 54.6 -60.2 -38.6 20.7 32.8 7.4 104 124 A E H X S+ 0 0 112 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.926 108.0 49.7 -63.3 -42.2 20.9 35.8 9.7 105 125 A N H X S+ 0 0 59 -4,-1.8 4,-1.3 2,-0.2 -2,-0.2 0.924 113.6 45.0 -58.6 -48.0 17.0 35.9 9.7 106 126 A I H X S+ 0 0 2 -4,-2.3 4,-0.6 1,-0.2 -2,-0.2 0.894 111.7 52.0 -65.6 -41.3 16.8 32.2 10.5 107 127 A L H < S+ 0 0 42 -4,-2.9 3,-0.5 1,-0.2 -1,-0.2 0.857 109.9 50.6 -61.6 -37.1 19.5 32.4 13.2 108 128 A Q H < S+ 0 0 152 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.812 117.7 38.0 -68.6 -31.1 17.6 35.3 14.8 109 129 A N H < S+ 0 0 91 -4,-1.3 2,-0.3 -3,-0.2 -1,-0.2 0.225 112.2 52.8-114.2 13.0 14.3 33.4 14.9 110 130 A T S < S- 0 0 26 -4,-0.6 2,-0.2 -3,-0.5 3,-0.1 -0.975 71.8-123.5-143.1 158.1 15.3 29.9 15.8 111 131 A S > - 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