==== 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, METAL BINDING PROTEIN 09-DEC-11 3V1B . COMPND 2 MOLECULE: COMPUTATIONAL DESIGN, MID1-APO2; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR B.S.DER,M.MACHIUS,M.J.MILEY,B.KUHLMAN . 94 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6610.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 81 86.2 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 . 2 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 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 . 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 G 0 0 130 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -64.3 -4.1 11.0 9.9 2 2 A S > - 0 0 34 1,-0.2 4,-1.9 2,-0.0 5,-0.2 -0.812 360.0-150.7 -87.2 124.5 -3.4 7.3 10.2 3 3 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.918 99.0 50.6 -58.7 -42.1 -0.9 6.0 7.6 4 4 A L H > S+ 0 0 8 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.912 105.2 55.7 -68.4 -36.1 -2.5 2.6 7.6 5 5 A A H > S+ 0 0 12 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.914 107.9 50.5 -61.6 -37.2 -6.0 4.1 7.1 6 6 A Q H X S+ 0 0 97 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.916 107.7 52.1 -64.9 -43.9 -4.7 5.8 4.0 7 7 A Q H X S+ 0 0 95 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.896 109.4 51.4 -57.4 -39.3 -3.2 2.5 2.7 8 8 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.925 109.6 47.7 -62.9 -47.9 -6.6 1.0 3.2 9 9 A K H X S+ 0 0 56 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.899 110.6 53.9 -61.4 -37.5 -8.4 3.7 1.2 10 10 A N H X S+ 0 0 66 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.955 109.4 46.8 -60.8 -49.1 -5.7 3.3 -1.5 11 11 A I H X S+ 0 0 23 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.910 109.2 55.0 -57.6 -45.1 -6.4 -0.5 -1.8 12 12 A H H X S+ 0 0 13 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.900 106.4 51.4 -61.3 -34.9 -10.1 0.2 -1.9 13 13 A S H X S+ 0 0 36 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.896 108.2 51.1 -69.6 -33.3 -9.6 2.5 -4.9 14 14 A F H X S+ 0 0 98 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.895 109.4 51.4 -68.0 -36.2 -7.6 -0.1 -6.7 15 15 A I H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.932 108.4 52.0 -63.3 -42.0 -10.4 -2.5 -6.1 16 16 A H H X S+ 0 0 119 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.939 109.0 49.4 -59.8 -47.9 -12.9 0.0 -7.5 17 17 A Q H X S+ 0 0 112 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.898 111.2 49.5 -60.0 -40.6 -10.8 0.5 -10.6 18 18 A A H ><>S+ 0 0 0 -4,-2.0 5,-2.7 1,-0.2 3,-0.6 0.894 110.6 50.6 -65.4 -42.2 -10.6 -3.3 -11.1 19 19 A K H ><5S+ 0 0 102 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.906 104.8 57.3 -57.8 -43.2 -14.4 -3.6 -10.6 20 20 A A H 3<5S+ 0 0 81 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.703 111.9 42.4 -63.9 -20.9 -15.0 -0.9 -13.2 21 21 A A T <<5S- 0 0 62 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.331 114.4-114.3-104.5 2.4 -13.1 -3.0 -15.7 22 22 A G T < 5 + 0 0 64 -3,-1.4 2,-1.4 -4,-0.3 -3,-0.2 0.781 59.4 155.9 71.6 26.7 -14.7 -6.3 -14.8 23 23 A R >< + 0 0 108 -5,-2.7 4,-2.2 1,-0.2 -1,-0.2 -0.628 12.4 174.3 -90.3 85.3 -11.4 -7.8 -13.4 24 24 A M H > S+ 0 0 130 -2,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.862 71.6 50.5 -68.4 -38.5 -12.7 -10.3 -11.1 25 25 A D H > S+ 0 0 124 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.914 110.8 49.3 -67.4 -38.5 -9.5 -12.0 -10.1 26 26 A E H > S+ 0 0 75 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.917 111.0 50.9 -67.4 -38.2 -7.8 -8.8 -9.2 27 27 A V H X S+ 0 0 10 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.950 111.1 48.3 -61.0 -47.8 -10.8 -7.7 -7.2 28 28 A R H X S+ 0 0 156 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.917 114.3 43.9 -61.2 -47.4 -10.8 -11.0 -5.2 29 29 A T H X S+ 0 0 55 -4,-2.6 4,-1.5 1,-0.2 3,-0.3 0.926 114.7 48.5 -68.2 -42.0 -7.0 -10.9 -4.4 30 30 A L H X S+ 0 0 34 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.878 105.2 60.0 -66.4 -31.7 -7.0 -7.3 -3.5 31 31 A Q H X S+ 0 0 67 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.860 101.5 53.6 -62.3 -37.3 -10.0 -7.7 -1.3 32 32 A E H X S+ 0 0 132 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.2 0.910 109.9 47.7 -63.4 -41.3 -8.0 -10.3 0.8 33 33 A N H X S+ 0 0 76 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.921 109.3 53.7 -63.8 -39.5 -5.3 -7.7 1.3 34 34 A L H X S+ 0 0 6 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.922 108.1 50.6 -58.5 -45.1 -7.9 -5.0 2.2 35 35 A H H X S+ 0 0 111 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.917 111.5 47.2 -64.0 -42.6 -9.3 -7.3 4.9 36 36 A Q H X S+ 0 0 122 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.929 112.9 48.0 -65.0 -45.7 -5.8 -8.0 6.4 37 37 A L H X S+ 0 0 29 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.879 109.5 54.1 -62.0 -39.9 -4.8 -4.4 6.4 38 38 A M H X S+ 0 0 5 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.900 107.7 49.5 -61.7 -40.8 -8.1 -3.4 8.0 39 39 A H H X S+ 0 0 92 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.758 109.8 51.2 -73.7 -21.3 -7.5 -5.9 10.8 40 40 A E H X S+ 0 0 102 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.863 108.7 52.6 -70.6 -42.1 -4.0 -4.5 11.3 41 41 A Y H X S+ 0 0 41 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.904 108.3 49.8 -61.4 -41.1 -5.7 -1.1 11.5 42 42 A F H X S+ 0 0 9 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.919 109.8 51.3 -61.5 -44.0 -8.1 -2.4 14.2 43 43 A Q H < S+ 0 0 161 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.913 115.0 43.8 -59.7 -40.8 -5.0 -3.8 16.1 44 44 A Q H < S+ 0 0 131 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.932 121.1 38.3 -68.2 -43.7 -3.4 -0.4 15.9 45 45 A S H < 0 0 35 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.627 360.0 360.0 -89.4 -12.3 -6.5 1.6 16.8 46 46 A D < 0 0 80 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.1 0.660 360.0 360.0 -74.7 360.0 -8.0 -0.8 19.5 47 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 48 -1 B G 0 0 133 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-153.0 -22.6 11.5 -0.2 49 0 B S - 0 0 89 1,-0.1 0, 0.0 0, 0.0 0, 0.0 0.667 360.0-131.2 -70.4 -22.9 -20.0 13.2 2.1 50 1 B G S > S+ 0 0 19 44,-0.0 4,-2.5 3,-0.0 5,-0.2 0.368 71.5 123.7 81.3 -2.5 -19.7 10.2 4.5 51 2 B S H > + 0 0 75 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.882 64.1 53.9 -64.5 -41.5 -20.1 12.6 7.4 52 3 B P H > S+ 0 0 103 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.934 114.0 43.3 -57.3 -43.7 -23.1 11.0 9.1 53 4 B L H > S+ 0 0 24 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.917 112.6 52.4 -67.8 -43.9 -21.2 7.7 9.3 54 5 B A H X S+ 0 0 27 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.901 110.0 49.8 -57.9 -39.3 -18.0 9.3 10.3 55 6 B Q H X S+ 0 0 90 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.904 107.9 52.1 -68.1 -41.6 -19.9 11.1 13.1 56 7 B Q H X S+ 0 0 100 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.931 110.6 48.9 -57.4 -46.1 -21.5 7.8 14.3 57 8 B I H X S+ 0 0 23 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.915 109.6 51.6 -59.6 -44.7 -18.0 6.3 14.4 58 9 B K H X S+ 0 0 122 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.912 110.0 51.0 -59.4 -42.0 -16.6 9.2 16.4 59 10 B N H X S+ 0 0 76 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.945 110.8 46.4 -62.6 -45.6 -19.4 8.9 18.9 60 11 B I H X S+ 0 0 29 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.928 109.6 55.4 -62.7 -40.2 -18.9 5.2 19.4 61 12 B H H X S+ 0 0 85 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.891 103.6 54.8 -61.6 -36.4 -15.2 5.8 19.8 62 13 B S H X S+ 0 0 63 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.903 108.7 48.5 -64.2 -38.7 -15.9 8.3 22.6 63 14 B F H X S+ 0 0 99 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.899 109.4 52.5 -68.3 -33.3 -17.9 5.7 24.5 64 15 B I H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.927 108.4 50.4 -65.0 -42.4 -15.0 3.2 24.0 65 16 B H H X S+ 0 0 125 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.909 108.9 52.3 -60.5 -42.6 -12.6 5.7 25.5 66 17 B Q H X S+ 0 0 102 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.873 111.2 46.8 -60.5 -37.9 -15.0 6.2 28.5 67 18 B A H ><>S+ 0 0 0 -4,-1.9 5,-2.5 1,-0.2 3,-0.7 0.899 111.4 51.1 -72.3 -40.0 -15.0 2.4 29.0 68 19 B K H ><5S+ 0 0 85 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.897 104.4 58.2 -61.5 -42.0 -11.2 2.2 28.7 69 20 B A H 3<5S+ 0 0 80 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.711 110.5 43.2 -63.5 -21.2 -10.9 5.0 31.3 70 21 B A T <<5S- 0 0 49 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.388 112.5-118.6 -99.8 -0.6 -12.8 2.8 33.8 71 22 B G T < 5 + 0 0 64 -3,-1.5 2,-1.3 -4,-0.3 -3,-0.2 0.790 57.9 156.5 65.9 30.6 -11.0 -0.4 32.9 72 23 B R >< + 0 0 143 -5,-2.5 4,-2.2 1,-0.2 -1,-0.2 -0.669 15.7 178.8 -94.5 83.0 -14.3 -2.0 31.8 73 24 B M H > S+ 0 0 97 -2,-1.3 4,-2.5 1,-0.2 5,-0.2 0.849 72.4 49.6 -60.5 -45.0 -12.9 -4.6 29.5 74 25 B D H > S+ 0 0 129 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.906 112.2 49.4 -66.6 -37.9 -16.0 -6.3 28.3 75 26 B E H > S+ 0 0 71 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.913 111.6 49.5 -63.2 -43.6 -17.7 -3.0 27.5 76 27 B V H X S+ 0 0 11 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.950 112.8 46.6 -58.7 -50.1 -14.6 -1.9 25.5 77 28 B R H X S+ 0 0 151 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.895 114.0 46.5 -66.7 -39.7 -14.5 -5.2 23.5 78 29 B T H X S+ 0 0 86 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.942 114.0 47.1 -69.2 -44.9 -18.2 -5.3 22.7 79 30 B L H X S+ 0 0 40 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.885 107.6 58.6 -62.4 -36.3 -18.3 -1.6 21.6 80 31 B Q H X S+ 0 0 18 -4,-2.4 4,-2.7 -5,-0.3 -1,-0.2 0.862 99.7 57.1 -64.3 -34.0 -15.1 -2.2 19.5 81 32 B E H X S+ 0 0 111 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.937 108.9 45.9 -59.4 -42.4 -16.9 -4.9 17.6 82 33 B N H X S+ 0 0 78 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.932 111.7 51.8 -64.4 -41.9 -19.6 -2.3 16.6 83 34 B L H X S+ 0 0 4 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.921 107.8 52.3 -58.8 -44.4 -16.9 0.2 15.8 84 35 B H H X S+ 0 0 19 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.883 107.1 52.6 -61.3 -41.3 -15.2 -2.3 13.5 85 36 B Q H X S+ 0 0 125 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.924 113.0 43.3 -64.3 -40.6 -18.3 -3.0 11.6 86 37 B L H X S+ 0 0 39 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.858 111.5 54.4 -73.0 -35.9 -19.0 0.7 10.9 87 38 B M H X S+ 0 0 14 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.893 105.1 54.4 -61.9 -41.1 -15.3 1.3 10.0 88 39 B H H X S+ 0 0 80 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.951 110.0 46.4 -57.3 -47.9 -15.5 -1.5 7.5 89 40 B E H X S+ 0 0 86 -4,-1.7 4,-1.2 1,-0.2 -2,-0.2 0.905 109.6 54.1 -63.4 -39.2 -18.5 0.2 5.9 90 41 B Y H >< S+ 0 0 68 -4,-2.3 3,-0.5 1,-0.2 4,-0.3 0.935 110.1 46.9 -62.1 -42.2 -16.7 3.6 6.0 91 42 B F H >< S+ 0 0 9 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.884 109.6 54.2 -65.0 -38.5 -13.7 2.1 4.1 92 43 B Q H 3< S+ 0 0 62 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.722 110.6 47.8 -67.2 -21.0 -16.1 0.5 1.6 93 44 B Q T << S+ 0 0 111 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.373 89.2 113.9 -97.6 -0.4 -17.6 3.9 0.9 94 45 B S < 0 0 18 -3,-1.2 -44,-0.0 -4,-0.3 -3,-0.0 -0.459 360.0 360.0 -75.6 150.1 -14.4 5.7 0.5 95 46 B D 0 0 180 -2,-0.1 -1,-0.1 -79,-0.0 -4,-0.1 0.389 360.0 360.0 -89.1 360.0 -13.2 7.3 -2.8