==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 08-AUG-06 2HZ8 . COMPND 2 MOLECULE: DE NOVO DESIGNED DIIRON PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.R.CALHOUN,W.LIU,K.SPIEGEL,M.DAL PERARO,M.L.KLEIN,A.J.WAND, . 115 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7782.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 97 84.3 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 . 1 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 1 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 . 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 92 0, 0.0 3,-0.3 0, 0.0 58,-0.2 0.000 360.0 360.0 360.0 -49.2 20.1 -2.6 5.3 2 2 A D > + 0 0 80 1,-0.2 3,-1.7 2,-0.1 4,-0.2 -0.026 360.0 124.9-111.8 26.9 18.7 0.7 3.7 3 3 A E T >> + 0 0 52 1,-0.3 3,-2.1 2,-0.2 4,-1.8 0.773 58.1 82.1 -53.3 -28.8 15.8 -0.7 1.5 4 4 A L H 3> S+ 0 0 5 -3,-0.3 4,-1.7 1,-0.3 -1,-0.3 0.686 79.9 66.2 -54.9 -20.2 13.5 1.8 3.3 5 5 A R H <4 S+ 0 0 110 -3,-1.7 4,-0.5 2,-0.2 -1,-0.3 0.742 108.9 36.8 -73.1 -24.3 14.7 4.5 0.9 6 6 A E H <> S+ 0 0 121 -3,-2.1 4,-1.7 -4,-0.2 -2,-0.2 0.691 111.8 58.9 -97.9 -25.2 13.1 2.6 -2.0 7 7 A L H X S+ 0 0 6 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.864 99.6 59.6 -68.4 -32.7 10.1 1.6 0.1 8 8 A L H X S+ 0 0 22 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.931 105.5 48.2 -54.8 -46.5 9.4 5.3 0.7 9 9 A K H > S+ 0 0 86 -4,-0.5 4,-2.5 1,-0.2 -2,-0.2 0.902 109.6 53.2 -61.8 -41.5 9.1 5.6 -3.2 10 10 A A H X S+ 0 0 40 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.890 110.0 46.7 -62.6 -41.3 6.7 2.6 -3.2 11 11 A E H X S+ 0 0 4 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.922 112.4 49.6 -67.4 -42.8 4.4 4.2 -0.5 12 12 A Q H X S+ 0 0 80 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.916 113.3 47.6 -59.3 -43.4 4.4 7.6 -2.4 13 13 A Q H X S+ 0 0 123 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.886 108.7 54.5 -63.5 -40.9 3.5 5.7 -5.6 14 14 A A H X S+ 0 0 8 -4,-2.1 4,-2.4 2,-0.2 3,-0.3 0.926 107.9 49.0 -61.9 -45.2 0.7 3.8 -3.8 15 15 A I H X S+ 0 0 14 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.932 108.8 54.5 -56.7 -47.5 -0.9 7.0 -2.5 16 16 A K H X S+ 0 0 142 -4,-1.8 4,-0.6 2,-0.2 -1,-0.2 0.771 111.6 42.7 -64.3 -29.9 -0.8 8.5 -6.1 17 17 A I H >X S+ 0 0 36 -4,-1.5 4,-2.4 -3,-0.3 3,-0.6 0.893 111.5 53.4 -82.7 -39.4 -2.6 5.5 -7.7 18 18 A Y H 3X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.879 104.1 58.9 -59.9 -35.1 -5.2 5.2 -4.8 19 19 A K H 3X S+ 0 0 107 -4,-2.3 4,-0.9 -5,-0.2 -1,-0.2 0.844 110.0 42.5 -58.5 -37.3 -5.9 9.0 -5.5 20 20 A E H S+ 0 0 24 -4,-1.8 5,-1.5 2,-0.2 4,-1.1 0.882 109.3 53.0 -66.5 -39.4 -13.0 6.4 -10.8 25 25 A A H <5S+ 0 0 21 -4,-2.7 69,-0.2 2,-0.2 -2,-0.2 0.867 113.5 43.4 -63.3 -37.9 -14.9 4.7 -7.9 26 26 A K H <5S+ 0 0 140 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.813 111.9 53.4 -77.5 -30.7 -17.0 7.9 -7.4 27 27 A E H <5S- 0 0 123 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.703 103.7-134.6 -67.7 -23.4 -17.5 8.3 -11.2 28 28 A G T <5 + 0 0 48 -4,-1.1 2,-1.9 1,-0.2 -3,-0.2 0.760 49.7 155.1 66.7 26.1 -18.8 4.7 -11.3 29 29 A D >>< + 0 0 49 -5,-1.5 3,-2.4 1,-0.2 4,-1.6 -0.412 8.1 166.0 -80.1 58.6 -16.6 4.1 -14.4 30 30 A E H 3> + 0 0 124 -2,-1.9 4,-1.7 1,-0.3 -1,-0.2 0.618 66.7 66.6 -61.2 -13.5 -16.5 0.3 -13.7 31 31 A Q H 34 S+ 0 0 167 2,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.680 105.7 43.2 -80.9 -18.9 -15.1 -0.4 -17.2 32 32 A E H X4 S+ 0 0 53 -3,-2.4 3,-2.1 2,-0.1 -2,-0.2 0.850 110.7 55.8 -80.4 -43.7 -11.9 1.4 -16.1 33 33 A L H >X S+ 0 0 14 -4,-1.6 4,-2.3 1,-0.3 3,-1.7 0.879 96.7 64.2 -57.3 -38.5 -12.0 -0.4 -12.7 34 34 A A T 3< S+ 0 0 87 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.1 0.532 116.4 30.0 -60.7 -8.4 -12.1 -3.8 -14.5 35 35 A R T <4 S+ 0 0 166 -3,-2.1 -1,-0.3 -5,-0.0 -2,-0.2 0.114 125.0 45.5-133.9 17.2 -8.5 -2.9 -15.9 36 36 A L T X> S+ 0 0 32 -3,-1.7 3,-1.9 -4,-0.1 4,-0.8 0.582 88.9 72.7-138.0 -28.8 -7.2 -0.7 -13.0 37 37 A I H >X S+ 0 0 34 -4,-2.3 4,-2.6 1,-0.3 3,-0.6 0.883 90.3 70.5 -59.1 -32.0 -8.0 -2.4 -9.6 38 38 A Q H 3> S+ 0 0 125 -5,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.731 93.1 56.1 -48.4 -28.6 -5.2 -4.7 -10.7 39 39 A E H <> S+ 0 0 73 -3,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.852 108.7 42.9 -83.2 -34.5 -2.7 -1.8 -10.1 40 40 A I H - 0 0 60 -59,-0.2 4,-0.9 1,-0.1 -1,-0.2 -0.955 68.2-143.6-141.3 119.4 20.2 -1.9 11.7 61 61 A P T 4 S+ 0 0 108 0, 0.0 4,-0.2 0, 0.0 3,-0.1 0.788 101.7 48.3 -52.8 -35.7 17.5 -1.7 14.5 62 62 A E T >4 S+ 0 0 101 2,-0.2 3,-1.1 1,-0.2 4,-0.2 0.916 111.1 48.1 -77.5 -39.5 16.4 1.8 13.6 63 63 A K T 34 S+ 0 0 44 1,-0.2 -1,-0.2 -3,-0.1 -59,-0.2 0.573 116.3 47.9 -73.3 -5.7 16.1 1.1 9.8 64 64 A R T 3X S+ 0 0 151 -4,-0.9 4,-0.5 -3,-0.1 3,-0.3 0.415 81.8 103.1-100.8 -7.0 14.1 -2.0 10.9 65 65 A Q T <4 S+ 0 0 86 -3,-1.1 -2,-0.1 -4,-0.2 -1,-0.1 0.581 95.8 18.1 -64.5 -11.8 11.8 -0.1 13.4 66 66 A V T > S+ 0 0 11 -4,-0.2 4,-2.7 -3,-0.1 5,-0.3 0.499 93.6 97.8-133.7 -8.4 8.7 -0.1 11.0 67 67 A I H > S+ 0 0 7 -3,-0.3 4,-2.4 1,-0.2 5,-0.1 0.923 95.0 37.7 -49.1 -56.8 9.2 -2.8 8.4 68 68 A D H X S+ 0 0 108 -4,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.794 115.4 55.5 -67.8 -29.5 7.1 -5.4 10.3 69 69 A K H > S+ 0 0 128 2,-0.2 4,-0.6 -3,-0.2 -2,-0.2 0.911 113.0 39.8 -72.3 -44.1 4.5 -2.8 11.4 70 70 A I H >X S+ 0 0 3 -4,-2.7 4,-1.8 2,-0.2 3,-1.2 0.932 113.5 55.8 -68.9 -44.9 3.8 -1.6 7.8 71 71 A L H 3X S+ 0 0 12 -4,-2.4 4,-2.7 -5,-0.3 5,-0.2 0.867 99.9 60.5 -54.7 -38.7 3.9 -5.2 6.5 72 72 A E H 3< S+ 0 0 104 -4,-1.7 -1,-0.3 1,-0.2 4,-0.2 0.766 107.4 45.5 -64.1 -25.6 1.2 -6.1 9.1 73 73 A D H XX S+ 0 0 41 -3,-1.2 4,-2.6 -4,-0.6 3,-0.6 0.859 111.3 51.1 -79.4 -39.9 -1.1 -3.5 7.4 74 74 A E H 3X S+ 0 0 1 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.926 105.6 55.7 -66.8 -38.8 -0.3 -4.7 3.8 75 75 A E H 3< S+ 0 0 117 -4,-2.7 -1,-0.2 1,-0.2 4,-0.2 0.685 112.9 44.5 -61.9 -20.3 -1.0 -8.4 4.8 76 76 A K H X> S+ 0 0 95 -3,-0.6 4,-1.6 -4,-0.2 3,-1.0 0.908 112.3 49.7 -84.0 -51.5 -4.5 -7.1 5.9 77 77 A H H 3X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.823 101.9 60.1 -58.4 -39.5 -5.1 -4.9 2.9 78 78 A I H 3< S+ 0 0 31 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.748 110.8 44.2 -62.8 -24.5 -4.3 -7.6 0.2 79 79 A E H <> S+ 0 0 99 -3,-1.0 4,-1.9 -5,-0.2 -1,-0.2 0.794 107.6 57.2 -88.5 -33.7 -7.2 -9.7 1.8 80 80 A W H X S+ 0 0 100 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.916 103.1 55.2 -61.7 -42.2 -9.6 -6.8 2.0 81 81 A L H X S+ 0 0 8 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.815 106.3 51.8 -61.1 -32.3 -9.2 -6.2 -1.8 82 82 A K H >> S+ 0 0 100 -4,-0.4 3,-0.8 2,-0.2 4,-0.6 0.964 111.9 45.0 -66.5 -51.8 -10.2 -9.9 -2.4 83 83 A A H >X S+ 0 0 47 -4,-1.9 4,-2.0 1,-0.2 3,-1.5 0.939 112.0 51.9 -57.3 -48.9 -13.4 -9.6 -0.3 84 84 A A H 3< S+ 0 0 20 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.699 113.2 47.0 -59.8 -20.5 -14.3 -6.2 -2.0 85 85 A S H << S+ 0 0 78 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.444 120.6 33.4-101.1 -4.2 -13.9 -8.0 -5.4 86 86 A K H << S+ 0 0 162 -3,-1.5 -2,-0.2 -4,-0.6 -3,-0.2 0.493 87.6 87.2-135.3 -8.5 -15.9 -11.2 -4.7 87 87 A Q S < S- 0 0 130 -4,-2.0 -3,-0.1 2,-0.2 3,-0.1 0.623 95.4-122.9 -64.9 -14.3 -18.8 -10.2 -2.3 88 88 A G S S+ 0 0 79 1,-0.2 2,-0.3 -4,-0.1 -4,-0.1 0.728 78.8 89.8 79.8 23.1 -20.8 -9.3 -5.5 89 89 A N + 0 0 89 -5,-0.2 -2,-0.2 1,-0.0 -1,-0.2 -0.994 41.6 176.5-154.2 144.1 -21.4 -5.7 -4.3 90 90 A A > + 0 0 49 -2,-0.3 3,-1.0 -3,-0.1 4,-0.3 0.004 40.5 127.8-140.1 25.3 -19.8 -2.2 -4.5 91 91 A E T 3 S+ 0 0 148 1,-0.2 3,-0.1 2,-0.1 -1,-0.0 0.830 92.2 18.7 -50.2 -38.1 -22.4 0.0 -2.7 92 92 A Q T >> S+ 0 0 131 1,-0.1 4,-1.0 2,-0.1 3,-0.7 0.008 86.1 123.8-128.7 20.4 -19.7 1.5 -0.4 93 93 A F H X> + 0 0 27 -3,-1.0 4,-2.3 1,-0.2 3,-0.5 0.890 69.0 59.2 -57.7 -45.1 -16.5 0.7 -2.3 94 94 A A H 3> S+ 0 0 22 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.817 100.5 58.0 -56.4 -32.6 -15.1 4.3 -2.5 95 95 A S H <> S+ 0 0 78 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.916 109.3 43.7 -64.6 -41.6 -15.2 4.5 1.4 96 96 A L H X S+ 0 0 1 -4,-2.0 4,-2.1 2,-0.2 3,-1.2 0.908 112.2 55.5 -78.9 -43.5 -6.7 2.3 2.5 101 101 A L H 3X S+ 0 0 15 -4,-2.3 4,-2.4 1,-0.3 -2,-0.2 0.933 106.9 51.3 -50.0 -50.3 -5.4 5.6 0.9 102 102 A Q H 3< S+ 0 0 101 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.664 108.7 52.1 -62.0 -21.1 -5.5 7.2 4.4 103 103 A D H X> S+ 0 0 41 -3,-1.2 4,-2.0 -4,-0.3 3,-1.2 0.852 107.8 49.0 -86.1 -37.4 -3.4 4.2 5.7 104 104 A E H 3X S+ 0 0 2 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.920 102.6 65.1 -62.8 -39.0 -0.7 4.6 3.0 105 105 A Q H 3< S+ 0 0 81 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.545 108.4 40.0 -60.2 -8.9 -0.7 8.3 3.9 106 106 A R H X> S+ 0 0 120 -3,-1.2 4,-2.1 2,-0.1 3,-1.3 0.735 108.9 58.2-104.9 -36.3 0.7 7.2 7.4 107 107 A H H 3X S+ 0 0 6 -4,-2.0 4,-2.9 1,-0.2 5,-0.3 0.864 98.8 60.8 -54.2 -38.5 3.0 4.5 6.1 108 108 A V H 3< S+ 0 0 28 -4,-2.3 -1,-0.2 1,-0.2 4,-0.2 0.665 110.3 42.3 -62.6 -20.2 4.8 7.2 4.0 109 109 A E H <> S+ 0 0 90 -3,-1.3 4,-0.9 -5,-0.2 -2,-0.2 0.819 113.9 49.5 -94.5 -40.0 5.7 9.0 7.3 110 110 A E H >< S+ 0 0 56 -4,-2.1 3,-0.7 1,-0.2 4,-0.3 0.923 110.6 49.8 -64.4 -45.2 6.6 5.9 9.3 111 111 A I T 3< S+ 0 0 0 -4,-2.9 3,-0.4 1,-0.2 -1,-0.2 0.795 111.8 50.4 -66.0 -26.0 9.0 4.6 6.5 112 112 A E T >4 S+ 0 0 102 -5,-0.3 3,-1.6 -4,-0.2 -1,-0.2 0.695 86.1 89.8 -81.2 -22.6 10.7 8.0 6.3 113 113 A K T << S+ 0 0 113 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.1 0.740 102.9 21.3 -50.9 -35.7 11.2 8.2 10.2 114 114 A K T 3 0 0 69 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 -0.047 360.0 360.0-128.3 25.3 14.7 6.6 10.2 115 115 A N < 0 0 70 -3,-1.6 -3,-0.1 -111,-0.1 -113,-0.0 0.010 360.0 360.0 -41.2 360.0 15.8 7.2 6.5