==== 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 3V1E . COMPND 2 MOLECULE: COMPUTATIONAL DESIGN, MID1-ZINC H12E MUTANT; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR B.S.DER,M.MACHIUS,M.J.MILEY,B.KUHLMAN . 86 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6208.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 77.9 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 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 1 0 1 1 0 0 1 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 . 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 2 A S 0 0 124 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.1 -0.8 -5.9 -3.4 2 3 A P > - 0 0 80 0, 0.0 4,-2.2 0, 0.0 5,-0.1 -0.281 360.0-129.4 -61.8 149.1 -4.5 -6.0 -2.6 3 4 A L H > S+ 0 0 48 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.874 110.8 58.8 -59.7 -37.3 -6.9 -4.5 -5.1 4 5 A A H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.913 106.9 46.0 -62.1 -41.7 -8.4 -2.5 -2.2 5 6 A Q H > S+ 0 0 94 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.893 110.3 53.8 -66.1 -39.8 -5.0 -0.9 -1.6 6 7 A Q H X S+ 0 0 71 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.919 110.6 47.0 -58.3 -43.2 -4.5 -0.2 -5.3 7 8 A I H X S+ 0 0 1 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.924 112.7 48.2 -67.0 -45.3 -7.9 1.6 -5.3 8 9 A K H X S+ 0 0 80 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.938 114.8 46.9 -58.3 -47.0 -7.1 3.6 -2.2 9 10 A N H X S+ 0 0 71 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.932 110.7 49.6 -62.0 -49.3 -3.7 4.6 -3.6 10 11 A I H X S+ 0 0 10 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.868 105.8 57.6 -66.0 -32.3 -4.9 5.6 -7.1 11 12 A E H X S+ 0 0 17 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.913 105.8 50.5 -63.2 -39.0 -7.7 7.8 -5.6 12 13 A S H X S+ 0 0 48 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.919 110.7 49.7 -61.2 -41.6 -5.0 9.8 -3.7 13 14 A F H X S+ 0 0 105 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.889 108.2 52.9 -66.4 -38.0 -3.1 10.1 -7.0 14 15 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.930 109.7 49.1 -59.6 -47.4 -6.2 11.3 -8.8 15 16 A H H X S+ 0 0 81 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.904 112.6 47.3 -58.1 -44.4 -6.8 13.9 -6.2 16 17 A Q H X S+ 0 0 127 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.929 112.0 49.1 -64.6 -44.1 -3.2 15.1 -6.4 17 18 A A H <>S+ 0 0 3 -4,-2.8 5,-2.7 1,-0.2 4,-0.2 0.908 111.8 50.0 -62.7 -41.4 -3.3 15.2 -10.2 18 19 A K H ><5S+ 0 0 108 -4,-2.7 3,-1.6 1,-0.2 -1,-0.2 0.929 108.5 52.4 -60.0 -43.8 -6.6 17.2 -10.1 19 20 A A H 3<5S+ 0 0 91 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.803 110.7 48.0 -64.3 -30.1 -5.0 19.6 -7.6 20 21 A A T 3<5S- 0 0 52 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.360 113.7-118.9 -89.6 3.6 -2.1 20.1 -10.0 21 22 A G T < 5 + 0 0 53 -3,-1.6 2,-1.4 -4,-0.2 -3,-0.2 0.778 60.8 151.8 65.8 27.4 -4.5 20.7 -13.0 22 23 A R >< + 0 0 150 -5,-2.7 4,-2.5 1,-0.2 -1,-0.2 -0.641 14.2 171.9 -93.2 80.7 -3.0 17.6 -14.8 23 24 A M H > S+ 0 0 151 -2,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.838 71.4 50.7 -70.0 -35.9 -6.1 16.7 -16.7 24 25 A D H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.898 112.0 49.1 -65.5 -41.0 -4.7 14.0 -19.0 25 26 A E H > S+ 0 0 96 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.924 110.3 51.4 -64.5 -42.1 -3.2 12.3 -15.9 26 27 A V H X S+ 0 0 14 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.945 110.7 48.1 -57.2 -49.1 -6.5 12.5 -14.2 27 28 A R H X S+ 0 0 122 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.928 113.6 46.8 -58.1 -46.4 -8.3 11.0 -17.2 28 29 A T H X S+ 0 0 86 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.925 114.8 45.7 -63.0 -45.9 -5.8 8.1 -17.4 29 30 A L H X S+ 0 0 28 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.874 110.2 54.1 -67.5 -37.8 -5.9 7.4 -13.7 30 31 A Q H X S+ 0 0 80 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.886 108.2 50.0 -64.6 -38.7 -9.7 7.5 -13.6 31 32 A E H X S+ 0 0 128 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.918 111.9 48.0 -64.2 -41.4 -9.9 5.0 -16.4 32 33 A N H X S+ 0 0 67 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.934 110.3 52.5 -63.0 -44.8 -7.5 2.7 -14.5 33 34 A L H X S+ 0 0 21 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.908 106.3 53.6 -56.5 -44.3 -9.5 3.2 -11.3 34 35 A H H X S+ 0 0 75 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.932 109.9 47.3 -59.5 -45.2 -12.7 2.1 -13.2 35 36 A Q H X S+ 0 0 132 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.902 111.7 50.9 -59.3 -44.8 -11.0 -1.1 -14.3 36 37 A L H X S+ 0 0 19 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.877 106.0 55.6 -61.7 -40.0 -9.7 -1.8 -10.8 37 38 A M H X S+ 0 0 7 -4,-2.6 4,-2.4 2,-0.2 5,-0.3 0.927 108.8 47.3 -58.3 -46.6 -13.2 -1.3 -9.3 38 39 A H H X S+ 0 0 45 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.928 111.4 50.9 -61.6 -43.4 -14.5 -3.9 -11.7 39 40 A E H X S+ 0 0 112 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.920 111.8 48.9 -58.0 -45.3 -11.6 -6.3 -10.8 40 41 A Y H < S+ 0 0 69 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.949 118.4 35.8 -62.2 -49.5 -12.3 -5.8 -7.1 41 42 A F H < S+ 0 0 51 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.730 118.8 49.8 -82.7 -18.3 -16.1 -6.4 -7.2 42 43 A Q H < 0 0 129 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.591 360.0 360.0 -95.5 -9.4 -16.0 -9.1 -9.9 43 44 A Q < 0 0 116 -4,-1.1 -4,-0.0 -3,-0.3 -3,-0.0 -0.317 360.0 360.0 -56.7 360.0 -13.3 -11.2 -8.2 44 !* 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 45 1 B G 0 0 83 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -9.3 -21.6 -7.9 1.0 46 2 B S > - 0 0 50 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.237 360.0-104.6 -67.9 162.1 -21.6 -4.9 3.4 47 3 B P H > S+ 0 0 89 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.829 120.8 51.3 -62.0 -32.1 -24.1 -2.0 2.8 48 4 B L H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.913 110.2 48.9 -69.8 -43.2 -21.5 0.3 1.4 49 5 B A H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.922 111.6 50.7 -58.8 -44.4 -20.3 -2.4 -1.1 50 6 B Q H X S+ 0 0 96 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.908 108.9 50.5 -61.1 -42.0 -23.9 -2.9 -2.1 51 7 B Q H X S+ 0 0 88 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.896 110.5 49.5 -65.0 -38.4 -24.4 0.8 -2.7 52 8 B I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.939 111.7 48.3 -63.3 -46.9 -21.3 1.0 -4.8 53 9 B K H X S+ 0 0 86 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.914 111.1 52.6 -59.9 -39.6 -22.4 -2.0 -6.9 54 10 B N H X S+ 0 0 83 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.950 110.2 45.8 -60.6 -48.6 -25.9 -0.4 -7.2 55 11 B I H X S+ 0 0 14 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.886 108.3 56.3 -69.5 -33.8 -24.6 2.8 -8.5 56 12 B E H X S+ 0 0 21 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.908 107.5 50.3 -59.0 -40.5 -22.2 1.1 -11.0 57 13 B S H X S+ 0 0 59 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.920 110.7 49.1 -62.0 -41.9 -25.2 -0.7 -12.4 58 14 B F H X S+ 0 0 108 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.892 110.8 50.4 -66.1 -39.1 -27.0 2.6 -12.8 59 15 B I H X S+ 0 0 8 -4,-2.6 4,-1.0 2,-0.2 -2,-0.2 0.945 112.6 45.2 -63.9 -47.9 -24.0 4.2 -14.5 60 16 B H H >< S+ 0 0 86 -4,-2.4 3,-0.6 1,-0.2 4,-0.2 0.910 114.5 47.8 -66.5 -39.5 -23.6 1.5 -17.0 61 17 B Q H >< S+ 0 0 114 -4,-2.3 3,-1.2 -5,-0.2 -1,-0.2 0.893 108.9 54.3 -68.0 -33.8 -27.3 1.3 -17.8 62 18 B A H 3< S+ 0 0 18 -4,-2.1 6,-3.1 1,-0.3 -1,-0.2 0.687 108.4 50.7 -71.2 -18.9 -27.5 5.1 -18.2 63 19 B K T << S+ 0 0 96 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.286 89.6 108.6-100.3 4.9 -24.6 4.9 -20.7 64 20 B A S X S- 0 0 44 -3,-1.2 3,-1.7 -4,-0.2 -3,-0.1 -0.138 85.6 -50.8 -73.6 176.8 -26.3 2.2 -22.9 65 21 B A T 3 S+ 0 0 96 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 -0.181 124.2 10.9 -56.5 137.8 -27.8 2.9 -26.3 66 22 B G T 3 S+ 0 0 88 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.484 114.9 81.9 80.5 5.5 -30.2 5.8 -26.6 67 23 B R S < S- 0 0 162 -3,-1.7 2,-0.2 1,-0.2 -4,-0.2 0.298 82.6 -32.7-115.5-124.3 -29.4 7.2 -23.1 68 24 B M - 0 0 106 -6,-3.1 -1,-0.2 1,-0.1 3,-0.1 -0.585 14.5-163.1-111.4 163.9 -26.6 9.4 -21.8 69 25 B D S S+ 0 0 148 -2,-0.2 2,-0.4 1,-0.2 -1,-0.1 0.519 88.0 51.8-105.6 -19.0 -23.0 10.2 -22.3 70 26 B E + 0 0 125 -8,-0.1 -1,-0.2 1,-0.0 3,-0.1 -0.935 48.8 175.2-121.8 144.7 -22.8 11.9 -18.9 71 27 B V > + 0 0 5 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.412 19.8 156.7-140.4 55.2 -23.9 10.6 -15.5 72 28 B R H > S+ 0 0 153 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.864 71.9 48.5 -61.7 -41.2 -22.7 13.5 -13.2 73 29 B T H > S+ 0 0 97 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.928 115.0 46.2 -63.7 -44.7 -25.0 12.9 -10.3 74 30 B L H > S+ 0 0 41 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.914 112.3 50.2 -63.7 -44.0 -24.2 9.2 -10.2 75 31 B Q H X S+ 0 0 88 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.889 109.0 52.0 -63.9 -38.2 -20.4 9.8 -10.5 76 32 B E H X S+ 0 0 95 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.916 112.7 45.5 -62.0 -43.5 -20.5 12.3 -7.7 77 33 B N H X S+ 0 0 69 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.898 110.9 52.2 -67.8 -40.4 -22.3 9.8 -5.5 78 34 B L H X S+ 0 0 25 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.927 107.3 54.2 -59.5 -42.9 -19.9 7.0 -6.5 79 35 B H H X S+ 0 0 71 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.924 108.8 47.5 -58.4 -46.3 -17.0 9.2 -5.6 80 36 B Q H X S+ 0 0 101 -4,-1.8 4,-1.2 1,-0.2 3,-0.2 0.932 112.6 49.1 -59.2 -48.3 -18.4 9.8 -2.1 81 37 B L H X S+ 0 0 13 -4,-2.4 4,-2.3 1,-0.2 5,-0.3 0.853 103.1 61.1 -61.8 -36.4 -19.1 6.1 -1.5 82 38 B M H X S+ 0 0 12 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.915 105.2 48.2 -59.9 -41.3 -15.6 5.1 -2.6 83 39 B H H < S+ 0 0 82 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.795 110.9 51.7 -68.7 -27.6 -14.1 7.2 0.2 84 40 B E H < S+ 0 0 90 -4,-1.2 -2,-0.2 -3,-0.1 -1,-0.2 0.896 120.1 32.1 -71.0 -41.6 -16.5 5.6 2.7 85 41 B Y H < S+ 0 0 51 -4,-2.3 2,-1.3 1,-0.2 -2,-0.2 0.856 108.1 64.2 -89.3 -40.2 -15.7 2.0 1.7 86 42 B F < 0 0 13 -4,-2.7 -1,-0.2 -5,-0.3 -4,-0.0 -0.736 360.0 360.0 -89.7 91.2 -12.0 2.2 0.7 87 43 B Q 0 0 184 -2,-1.3 -79,-0.1 -3,-0.1 -3,-0.1 -0.400 360.0 360.0 -92.7 360.0 -10.7 3.1 4.1