==== 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 3V1F . COMPND 2 MOLECULE: COMPUTATIONAL DESIGN, MID1-ZINC H35E MUTANT; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR B.S.DER,M.MACHIUS,M.J.MILEY,B.KUHLMAN . 85 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6096.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 70 82.4 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 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.4 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 1 0 0 0 0 2 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 1 A G 0 0 92 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.9 18.0 5.4 32.1 2 2 A S > - 0 0 43 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.224 360.0-101.7 -67.0 163.4 21.0 3.3 33.0 3 3 A P H > S+ 0 0 100 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.900 123.4 49.9 -57.6 -42.1 20.6 0.5 35.6 4 4 A L H > S+ 0 0 26 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.904 109.5 51.2 -62.9 -42.2 22.2 2.7 38.3 5 5 A A H > S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.898 111.0 48.6 -59.6 -41.5 20.0 5.6 37.6 6 6 A Q H X S+ 0 0 85 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.873 110.7 50.2 -66.1 -39.0 16.9 3.4 37.8 7 7 A Q H X S+ 0 0 92 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.890 110.3 50.7 -63.1 -41.1 18.1 2.0 41.1 8 8 A I H X S+ 0 0 20 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.899 105.7 55.7 -64.8 -43.0 18.7 5.5 42.4 9 9 A K H X S+ 0 0 82 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.914 108.1 49.2 -54.1 -45.0 15.2 6.5 41.4 10 10 A N H X S+ 0 0 86 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.925 107.9 52.7 -61.9 -44.6 13.8 3.6 43.5 11 11 A I H X S+ 0 0 16 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.914 104.9 56.5 -60.5 -39.9 15.9 4.6 46.5 12 12 A H H X S+ 0 0 25 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.944 111.4 43.1 -53.6 -48.0 14.4 8.1 46.3 13 13 A S H X S+ 0 0 47 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.916 111.0 54.9 -63.3 -44.3 10.9 6.6 46.5 14 14 A F H X S+ 0 0 93 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.834 102.4 57.2 -61.3 -33.7 11.9 4.2 49.3 15 15 A I H X S+ 0 0 10 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.937 107.3 47.7 -65.5 -44.7 13.2 7.1 51.4 16 16 A H H X S+ 0 0 69 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.919 113.2 49.3 -58.5 -42.7 9.8 8.8 51.3 17 17 A Q H X S+ 0 0 117 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.903 110.0 49.7 -66.7 -40.2 8.1 5.6 52.2 18 18 A A H <>S+ 0 0 4 -4,-2.6 5,-2.7 2,-0.2 4,-0.4 0.901 109.9 51.2 -65.8 -39.7 10.4 4.8 55.1 19 19 A K H ><5S+ 0 0 96 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.923 109.6 50.4 -61.4 -42.9 9.8 8.3 56.5 20 20 A A H 3<5S+ 0 0 93 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.826 109.1 52.1 -64.4 -30.7 6.0 7.8 56.2 21 21 A A T 3<5S- 0 0 71 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.472 115.9-116.0 -82.0 -3.2 6.4 4.5 58.1 22 22 A G T < 5S+ 0 0 59 -3,-1.4 2,-1.0 -4,-0.4 3,-0.2 0.710 72.4 137.3 72.9 21.9 8.4 6.2 60.9 23 23 A R >< + 0 0 112 -5,-2.7 4,-1.9 1,-0.2 3,-0.2 -0.623 13.4 158.0-103.0 73.9 11.4 4.1 60.0 24 24 A M H > S+ 0 0 108 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.765 74.7 62.8 -68.6 -21.3 14.2 6.7 60.3 25 25 A D H > S+ 0 0 86 -3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.909 104.5 47.2 -65.0 -41.6 16.7 3.8 60.8 26 26 A E H > S+ 0 0 77 -3,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.895 107.0 57.6 -66.3 -38.3 15.7 2.6 57.3 27 27 A V H X S+ 0 0 4 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.928 106.0 49.8 -56.5 -43.9 16.1 6.2 56.0 28 28 A R H X S+ 0 0 171 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.932 111.5 47.5 -61.9 -45.2 19.7 6.1 57.2 29 29 A T H X S+ 0 0 73 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.912 113.3 49.2 -58.5 -43.7 20.4 2.7 55.5 30 30 A L H X S+ 0 0 26 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.878 108.0 52.5 -66.9 -38.1 18.8 4.1 52.3 31 31 A Q H X S+ 0 0 58 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.893 110.0 49.4 -68.2 -33.5 20.8 7.3 52.3 32 32 A E H X S+ 0 0 113 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.919 111.8 48.3 -67.0 -40.9 24.0 5.2 52.7 33 33 A N H X S+ 0 0 66 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.871 108.1 55.1 -66.8 -35.7 22.9 3.0 49.8 34 34 A L H X S+ 0 0 23 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.920 108.1 49.2 -60.1 -46.4 22.1 6.1 47.7 35 35 A E H X S+ 0 0 49 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.919 108.6 52.9 -60.1 -43.6 25.6 7.3 48.3 36 36 A Q H X S+ 0 0 115 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.929 112.8 44.1 -59.4 -45.5 27.1 3.9 47.3 37 37 A L H X S+ 0 0 15 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.910 114.5 48.4 -66.5 -44.0 25.1 4.0 44.0 38 38 A M H X S+ 0 0 9 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.897 109.3 53.9 -62.4 -39.8 25.9 7.7 43.3 39 39 A H H X S+ 0 0 66 -4,-2.8 4,-1.4 -5,-0.2 -1,-0.2 0.932 112.4 43.4 -61.1 -43.7 29.6 7.0 44.0 40 40 A E H X S+ 0 0 88 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.903 111.9 54.5 -66.7 -42.8 29.6 4.2 41.4 41 41 A Y H < S+ 0 0 94 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.878 112.7 42.2 -60.3 -40.3 27.6 6.2 38.9 42 42 A F H < S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.693 107.0 61.5 -85.6 -15.7 30.1 9.1 39.0 43 43 A Q H < 0 0 141 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.884 360.0 360.0 -74.4 -36.6 33.2 6.8 39.0 44 44 A Q < 0 0 192 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.617 360.0 360.0 -53.2 360.0 32.1 5.4 35.6 45 !* 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 46 2 B S > 0 0 86 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 133.5 20.7 18.3 32.3 47 3 B P H > + 0 0 114 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.856 360.0 52.6 -64.2 -31.0 21.2 21.2 34.8 48 4 B L H > S+ 0 0 48 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.924 108.7 48.5 -67.5 -47.0 19.5 19.0 37.4 49 5 B A H > S+ 0 0 31 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.910 111.6 50.3 -58.8 -41.6 21.9 16.1 36.8 50 6 B Q H X S+ 0 0 94 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.906 109.2 50.5 -65.7 -41.3 24.8 18.4 37.0 51 7 B Q H X S+ 0 0 97 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.901 109.3 51.8 -62.7 -40.0 23.6 19.9 40.3 52 8 B I H X S+ 0 0 26 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.926 109.8 49.9 -61.0 -45.9 23.2 16.4 41.7 53 9 B K H X S+ 0 0 106 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.924 110.3 50.2 -56.7 -46.1 26.8 15.6 40.7 54 10 B N H X S+ 0 0 55 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.919 109.6 50.6 -59.9 -43.8 28.0 18.8 42.4 55 11 B I H X S+ 0 0 9 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.888 103.1 59.1 -66.8 -37.4 26.2 18.0 45.6 56 12 B H H X S+ 0 0 16 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.940 110.6 43.5 -53.5 -46.9 27.7 14.5 45.7 57 13 B S H X S+ 0 0 55 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.909 111.2 53.4 -65.8 -42.8 31.1 16.1 45.7 58 14 B F H X S+ 0 0 103 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.844 104.6 56.4 -61.5 -35.2 30.1 18.7 48.3 59 15 B I H X S+ 0 0 18 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.929 107.4 48.4 -63.2 -45.2 28.9 16.0 50.6 60 16 B H H X S+ 0 0 70 -4,-1.6 4,-2.4 -5,-0.2 -2,-0.2 0.913 111.8 49.9 -58.5 -42.0 32.3 14.4 50.5 61 17 B Q H X S+ 0 0 107 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.918 111.8 47.2 -64.2 -43.2 34.0 17.7 51.2 62 18 B A H <>S+ 0 0 6 -4,-2.5 5,-2.7 2,-0.2 4,-0.4 0.922 112.3 49.9 -65.5 -43.2 31.7 18.5 54.2 63 19 B K H ><5S+ 0 0 139 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.935 109.1 51.5 -60.6 -45.0 32.2 15.0 55.7 64 20 B A H 3<5S+ 0 0 91 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.827 108.9 52.2 -63.0 -31.1 36.0 15.3 55.3 65 21 B A T 3<5S- 0 0 73 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.434 118.0-112.4 -81.2 -3.6 35.8 18.7 57.2 66 22 B G T < 5S+ 0 0 56 -3,-1.7 2,-1.1 -4,-0.4 3,-0.2 0.651 75.2 135.8 80.2 15.4 33.8 17.1 60.0 67 23 B R >< + 0 0 106 -5,-2.7 4,-1.7 1,-0.2 3,-0.3 -0.559 11.4 155.1 -99.9 70.5 30.7 19.1 59.1 68 24 B M H > S+ 0 0 105 -2,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.790 74.1 62.6 -66.7 -23.7 28.0 16.5 59.3 69 25 B D H > S+ 0 0 88 -3,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.908 103.9 47.4 -62.2 -42.9 25.6 19.4 59.9 70 26 B E H > S+ 0 0 80 -3,-0.3 4,-2.5 1,-0.2 -2,-0.2 0.857 106.8 57.9 -67.7 -34.7 26.4 20.7 56.5 71 27 B V H X S+ 0 0 6 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.922 103.3 53.6 -59.4 -43.8 26.0 17.1 55.1 72 28 B R H X S+ 0 0 153 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.930 109.9 46.1 -58.2 -45.9 22.4 17.1 56.4 73 29 B T H X S+ 0 0 71 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.924 111.8 52.2 -62.9 -42.4 21.6 20.4 54.6 74 30 B L H X S+ 0 0 27 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.865 105.4 55.0 -62.4 -35.5 23.2 19.1 51.4 75 31 B Q H X S+ 0 0 64 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.862 107.5 50.1 -66.7 -32.1 21.1 15.9 51.6 76 32 B E H X S+ 0 0 88 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.902 109.9 49.7 -68.9 -42.3 18.0 18.2 51.7 77 33 B N H X S+ 0 0 68 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.914 110.2 52.2 -58.7 -42.4 19.3 20.1 48.7 78 34 B L H < S+ 0 0 22 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.907 107.4 51.6 -62.2 -42.6 19.8 16.7 47.0 79 35 B E H < S+ 0 0 50 -4,-2.1 5,-0.2 2,-0.2 -1,-0.2 0.903 105.9 54.0 -61.1 -43.0 16.2 15.7 47.8 80 36 B Q H < 0 0 125 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.935 360.0 360.0 -57.9 -43.3 14.9 18.9 46.2 81 37 B L < 0 0 23 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.915 360.0 360.0 -68.2 360.0 16.7 18.1 43.0 82 ! 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 83 39 B H 0 0 87 0, 0.0 4,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 -39.2 12.2 15.1 43.5 84 40 B E > + 0 0 101 -4,-1.3 3,-0.8 -5,-0.2 -3,-0.1 0.896 360.0 51.1 -72.1 -46.0 12.3 17.2 40.4 85 41 B Y T 3 S+ 0 0 101 -4,-2.9 -1,-0.1 1,-0.2 -4,-0.1 0.873 113.9 43.3 -64.8 -33.9 14.6 15.1 38.3 86 42 B F T 3 0 0 49 -5,-0.2 -1,-0.2 -77,-0.0 -2,-0.2 0.442 360.0 360.0 -96.0 1.1 12.6 11.9 38.9 87 43 B Q < 0 0 188 -3,-0.8 -3,-0.1 -4,-0.3 0, 0.0 -0.113 360.0 360.0 -67.9 360.0 9.1 13.4 38.4