==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 29-JUN-11 2LFF . COMPND 2 MOLECULE: DIIRON PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.PIRES,Y.WU,J.L.MILLS,A.REIG,W.ENGLANDER,W.DEGRADO,G.T.MONT . 115 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7957.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 98 85.2 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 . 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 . 4 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 75.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 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 . 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 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 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 0 172 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 88.1 -14.0 -17.6 0.3 2 2 A D + 0 0 46 1,-0.2 52,-0.0 3,-0.0 0, 0.0 -0.981 360.0 1.8-155.6 135.3 -14.5 -13.9 0.9 3 3 A E S S+ 0 0 42 -2,-0.3 -1,-0.2 1,-0.1 51,-0.0 0.974 90.4 109.7 48.5 73.0 -12.5 -10.7 0.7 4 4 A L S > S+ 0 0 52 -3,-0.1 4,-1.7 3,-0.0 5,-0.1 0.475 81.5 26.8-133.3 -69.7 -9.3 -12.2 -0.7 5 5 A R H > S+ 0 0 188 1,-0.2 4,-1.3 2,-0.2 -3,-0.0 0.847 121.2 60.2 -65.7 -35.2 -8.7 -11.3 -4.3 6 6 A E H > S+ 0 0 109 1,-0.2 4,-0.5 2,-0.2 3,-0.3 0.919 107.6 42.3 -59.0 -47.0 -10.7 -8.1 -3.6 7 7 A L H >> S+ 0 0 4 1,-0.2 4,-1.2 2,-0.2 3,-1.1 0.846 107.2 61.2 -72.5 -33.8 -8.3 -7.0 -0.9 8 8 A L H 3X S+ 0 0 15 -4,-1.7 4,-3.5 1,-0.3 5,-0.2 0.817 91.9 68.8 -60.7 -30.0 -5.3 -7.9 -3.0 9 9 A K H 3X S+ 0 0 149 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.3 0.848 97.8 51.3 -58.0 -35.0 -6.5 -5.4 -5.5 10 10 A A H S+ 0 0 30 -4,-2.8 4,-3.1 1,-0.2 5,-0.7 0.749 105.8 63.1 -74.5 -25.2 10.2 9.1 -10.9 25 25 A A H <5S+ 0 0 4 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.908 109.0 41.3 -62.8 -42.2 12.5 8.9 -7.8 26 26 A K H <5S+ 0 0 193 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.842 113.2 54.6 -72.6 -35.1 15.4 8.4 -10.2 27 27 A E H <5S- 0 0 99 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.940 95.1-152.8 -61.1 -48.5 13.9 11.1 -12.5 28 28 A G T <5 + 0 0 45 -4,-3.1 2,-0.4 1,-0.2 -3,-0.1 0.978 34.4 148.8 73.7 58.8 13.8 13.6 -9.6 29 29 A D >< - 0 0 54 -5,-0.7 4,-2.8 1,-0.1 -1,-0.2 -0.993 43.6-146.4-127.1 133.9 11.0 15.9 -10.5 30 30 A E H > S+ 0 0 99 -2,-0.4 4,-3.4 2,-0.2 5,-0.3 0.895 99.8 49.7 -63.0 -44.2 8.7 17.6 -8.0 31 31 A Q H > S+ 0 0 121 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.932 115.5 42.5 -63.5 -47.8 5.6 17.5 -10.2 32 32 A E H > S+ 0 0 59 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.923 118.1 47.5 -62.1 -44.9 6.0 13.8 -11.0 33 33 A L H X S+ 0 0 25 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.910 114.0 45.0 -65.2 -45.8 6.9 13.1 -7.4 34 34 A A H X S+ 0 0 51 -4,-3.4 4,-2.9 2,-0.2 -1,-0.2 0.921 113.6 50.3 -65.8 -44.1 4.0 15.1 -5.9 35 35 A R H X S+ 0 0 168 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.908 114.1 44.8 -59.6 -44.1 1.5 13.7 -8.3 36 36 A L H X S+ 0 0 24 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.892 111.0 53.2 -68.4 -40.2 2.7 10.2 -7.5 37 37 A N H X S+ 0 0 38 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.930 110.5 48.7 -56.3 -44.8 2.7 11.0 -3.8 38 38 A Q H X S+ 0 0 109 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.879 109.9 51.1 -62.5 -40.8 -0.9 12.1 -4.3 39 39 A E H X S+ 0 0 73 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.901 109.1 51.7 -63.1 -41.9 -1.7 8.9 -6.2 40 40 A I H X S+ 0 0 5 -4,-2.7 4,-3.2 2,-0.2 5,-0.4 0.945 107.4 51.7 -59.8 -50.0 -0.2 6.9 -3.3 41 41 A V H X S+ 0 0 30 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.925 114.7 42.2 -53.7 -50.6 -2.3 8.6 -0.7 42 42 A K H X S+ 0 0 118 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.914 117.1 47.4 -63.5 -44.1 -5.5 8.0 -2.6 43 43 A A H X S+ 0 0 4 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.926 112.8 46.3 -66.9 -47.3 -4.6 4.4 -3.5 44 44 A E H X S+ 0 0 3 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.890 113.6 49.5 -64.9 -40.0 -3.5 3.3 -0.0 45 45 A K H X S+ 0 0 87 -4,-1.9 4,-2.4 -5,-0.4 -1,-0.2 0.828 105.9 56.2 -69.9 -32.3 -6.6 4.9 1.6 46 46 A Q H X S+ 0 0 102 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.876 107.7 50.7 -62.2 -37.1 -8.8 3.1 -1.0 47 47 A G H X S+ 0 0 1 -4,-1.7 4,-2.6 2,-0.2 -2,-0.3 0.937 107.5 51.0 -62.0 -47.2 -7.1 0.0 0.4 48 48 A V H X S+ 0 0 19 -4,-2.2 4,-3.3 1,-0.2 5,-0.3 0.888 107.6 56.2 -55.9 -38.6 -7.9 1.1 3.9 49 49 A K H X S+ 0 0 120 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.932 110.5 40.9 -61.7 -49.8 -11.5 1.5 2.7 50 50 A V H X S+ 0 0 38 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.888 117.7 48.8 -68.5 -37.6 -11.9 -2.1 1.4 51 51 A Y H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.954 113.1 45.9 -65.8 -49.1 -10.0 -3.5 4.4 52 52 A K H X S+ 0 0 131 -4,-3.3 4,-1.4 1,-0.2 -2,-0.2 0.886 113.5 50.9 -60.8 -39.4 -12.1 -1.5 7.0 53 53 A E H < S+ 0 0 135 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.902 113.8 43.7 -64.8 -42.0 -15.3 -2.5 5.1 54 54 A A H >< S+ 0 0 5 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.823 105.4 64.0 -72.1 -32.8 -14.3 -6.2 5.2 55 55 A A H >< S+ 0 0 8 -4,-2.6 3,-1.2 1,-0.3 -1,-0.2 0.878 99.0 53.1 -59.4 -39.5 -13.2 -5.9 8.8 56 56 A E T 3< S+ 0 0 143 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.237 112.9 46.4 -82.8 15.1 -16.7 -5.2 9.9 57 57 A K T < S+ 0 0 106 -3,-1.8 2,-0.8 -5,-0.1 -1,-0.3 -0.082 77.3 140.2-142.6 33.8 -17.8 -8.3 8.1 58 58 A A < - 0 0 21 -3,-1.2 6,-0.1 1,-0.2 -3,-0.1 -0.742 35.5-165.6 -88.2 111.0 -15.2 -10.7 9.3 59 59 A R S S+ 0 0 214 -2,-0.8 -1,-0.2 1,-0.1 3,-0.0 0.846 82.4 38.1 -60.4 -35.0 -16.8 -14.2 10.0 60 60 A N S >> S- 0 0 69 1,-0.1 3,-1.8 -3,-0.1 4,-1.4 -0.975 79.3-133.9-124.1 129.2 -13.6 -15.1 11.9 61 61 A P H 3> S+ 0 0 97 0, 0.0 4,-3.0 0, 0.0 5,-0.1 0.804 108.6 61.7 -46.1 -34.3 -11.6 -12.8 14.2 62 62 A E H 3> S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.844 100.4 53.0 -64.0 -32.8 -8.4 -14.1 12.4 63 63 A K H <> S+ 0 0 40 -3,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.885 112.7 43.8 -69.5 -38.0 -9.8 -12.7 9.2 64 64 A R H X S+ 0 0 103 -4,-1.4 4,-4.0 2,-0.2 5,-0.3 0.890 108.7 59.5 -69.5 -40.3 -10.2 -9.3 10.9 65 65 A Q H X S+ 0 0 127 -4,-3.0 4,-1.9 2,-0.2 -2,-0.2 0.895 107.9 43.9 -55.8 -45.5 -6.8 -9.7 12.5 66 66 A V H X S+ 0 0 49 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.938 117.5 46.0 -65.7 -46.4 -5.1 -9.9 9.1 67 67 A I H X S+ 0 0 2 -4,-1.7 4,-3.2 1,-0.2 -2,-0.2 0.927 111.7 51.1 -60.3 -48.1 -7.1 -7.0 7.8 68 68 A D H X S+ 0 0 95 -4,-4.0 4,-2.4 1,-0.2 5,-0.2 0.881 108.6 51.7 -60.9 -41.2 -6.6 -4.9 10.9 69 69 A K H X S+ 0 0 74 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.930 115.9 39.8 -63.0 -46.4 -2.8 -5.4 10.8 70 70 A I H X S+ 0 0 0 -4,-1.9 4,-3.6 2,-0.2 5,-0.2 0.867 111.5 58.1 -71.6 -37.2 -2.6 -4.3 7.1 71 71 A L H X S+ 0 0 35 -4,-3.2 4,-1.5 2,-0.2 -2,-0.2 0.933 111.7 41.7 -55.5 -47.5 -5.2 -1.6 7.6 72 72 A E H X S+ 0 0 118 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.900 115.9 51.5 -65.2 -40.8 -2.9 -0.1 10.3 73 73 A D H X S+ 0 0 30 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.923 106.0 52.9 -61.0 -49.2 0.1 -0.7 8.1 74 74 A E H X S+ 0 0 1 -4,-3.6 4,-1.4 1,-0.2 -1,-0.2 0.867 110.1 47.1 -62.7 -39.6 -1.4 0.9 5.0 75 75 A E H X S+ 0 0 39 -4,-1.5 4,-2.5 -5,-0.2 -1,-0.2 0.875 107.0 59.2 -67.2 -36.5 -2.1 4.2 6.9 76 76 A K H X S+ 0 0 134 -4,-1.7 4,-1.5 1,-0.2 -2,-0.2 0.872 103.1 52.7 -58.6 -38.5 1.4 4.1 8.3 77 77 A H H X S+ 0 0 19 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.934 109.7 47.3 -61.9 -48.1 2.8 4.1 4.8 78 78 A I H X S+ 0 0 1 -4,-1.4 4,-2.8 1,-0.2 5,-0.2 0.896 106.6 57.5 -62.0 -43.1 0.8 7.2 3.9 79 79 A E H X S+ 0 0 94 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.863 108.1 48.3 -56.9 -37.3 1.8 9.0 7.1 80 80 A W H X S+ 0 0 135 -4,-1.5 4,-1.1 -3,-0.2 -2,-0.2 0.962 113.3 44.6 -67.7 -52.9 5.4 8.5 6.1 81 81 A H H X S+ 0 0 4 -4,-2.2 4,-0.8 1,-0.2 5,-0.2 0.826 115.1 50.4 -62.0 -32.1 5.0 9.8 2.5 82 82 A K H < S+ 0 0 103 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.892 104.2 57.2 -71.4 -39.8 2.9 12.7 3.9 83 83 A A H < S+ 0 0 61 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.745 96.1 66.5 -65.5 -24.4 5.5 13.6 6.5 84 84 A A H < + 0 0 19 -4,-1.1 -1,-0.2 1,-0.1 -2,-0.2 0.965 68.7 179.5 -60.0 -55.2 8.1 14.1 3.7 85 85 A S < - 0 0 97 -4,-0.8 -1,-0.1 -3,-0.3 -3,-0.1 0.688 67.8 -69.8 58.7 20.7 6.3 17.1 2.2 86 86 A K S S+ 0 0 117 -5,-0.2 -1,-0.1 -53,-0.1 -2,-0.0 0.972 74.8 157.2 61.0 90.3 9.1 17.2 -0.4 87 87 A Q S S- 0 0 152 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.762 83.1 -48.3 -95.8 -78.5 12.3 18.3 1.2 88 88 A G S S+ 0 0 52 -4,-0.0 2,-1.0 2,-0.0 3,-0.4 -0.167 81.3 165.8-146.9 41.1 14.9 17.0 -1.1 89 89 A N + 0 0 26 1,-0.2 -61,-0.1 3,-0.1 -56,-0.0 -0.504 34.2 96.7 -74.8 97.5 13.6 13.5 -1.4 90 90 A A S > S+ 0 0 31 -2,-1.0 4,-2.4 -62,-0.1 -1,-0.2 0.308 93.3 21.9-136.4 -70.2 15.2 11.7 -4.3 91 91 A E H > S+ 0 0 175 -3,-0.4 4,-1.3 2,-0.2 -2,-0.1 0.919 132.9 44.4 -68.5 -44.4 18.2 9.6 -3.3 92 92 A Q H > S+ 0 0 115 -4,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.859 112.2 55.4 -63.9 -36.1 16.8 9.4 0.2 93 93 A F H > S+ 0 0 17 1,-0.2 4,-2.3 2,-0.2 3,-0.2 0.941 103.5 51.3 -66.8 -49.1 13.3 8.8 -1.2 94 94 A A H X S+ 0 0 30 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.864 107.2 55.1 -57.4 -39.5 14.3 5.7 -3.3 95 95 A S H X S+ 0 0 78 -4,-1.3 4,-0.6 1,-0.2 -1,-0.2 0.908 111.5 43.6 -60.9 -42.9 15.9 4.1 -0.3 96 96 A L H >X S+ 0 0 67 -4,-1.5 4,-1.5 -3,-0.2 3,-0.7 0.827 105.5 62.5 -72.7 -32.5 12.7 4.4 1.7 97 97 A V H 3X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.865 94.1 63.3 -61.8 -35.0 10.6 3.3 -1.3 98 98 A Q H 3X S+ 0 0 93 -4,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.870 102.5 50.1 -56.1 -37.2 12.4 -0.1 -1.1 99 99 A Q H S+ 0 0 20 -4,-1.6 4,-3.2 1,-0.2 5,-0.7 0.899 110.8 47.1 -61.7 -41.1 0.7 -10.3 -0.1 109 109 A E H X5S+ 0 0 118 -4,-1.4 4,-0.5 3,-0.2 -2,-0.2 0.862 107.6 56.2 -67.6 -36.9 2.5 -13.0 1.9 110 110 A E H <5S+ 0 0 37 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.811 120.0 32.4 -64.3 -29.9 0.4 -12.1 5.0 111 111 A I H <5S+ 0 0 29 -4,-1.5 -2,-0.2 -5,-0.2 -3,-0.2 0.933 136.6 18.3 -87.2 -65.0 -2.7 -12.7 2.9 112 112 A E H <5S- 0 0 56 -4,-3.2 2,-2.6 1,-0.2 -3,-0.2 0.817 72.1-167.3 -81.7 -34.1 -1.8 -15.5 0.4 113 113 A K S <