==== 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, HYDROLASE 09-DEC-11 3V1C . COMPND 2 MOLECULE: COMPUTATIONAL DESIGN, MID1-ZINC; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR B.S.DER,M.MACHIUS,M.J.MILEY,B.KUHLMAN . 93 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6801.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 74 79.6 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 . 3 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.2 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 0 0 0 1 2 1 0 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 96 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 4.8 -14.8 14.2 -18.6 2 2 A S > - 0 0 46 1,-0.1 4,-3.0 4,-0.0 5,-0.3 -0.337 360.0-110.9 -66.7 153.6 -17.0 11.3 -19.5 3 3 A P H > S+ 0 0 109 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.893 116.1 44.7 -60.4 -41.7 -18.9 9.9 -16.5 4 4 A L H > S+ 0 0 105 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.821 115.5 48.9 -75.0 -26.7 -17.0 6.6 -16.3 5 5 A A H > S+ 0 0 9 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.918 110.7 50.2 -70.9 -44.4 -13.7 8.4 -16.7 6 6 A Q H X S+ 0 0 71 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.873 105.6 58.9 -60.3 -37.5 -14.6 10.9 -14.0 7 7 A Q H X S+ 0 0 83 -4,-1.9 4,-2.3 -5,-0.3 -1,-0.2 0.941 108.0 42.9 -58.3 -49.5 -15.6 8.1 -11.7 8 8 A I H X S+ 0 0 0 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.901 111.8 55.1 -70.1 -34.2 -12.1 6.6 -11.8 9 9 A K H X S+ 0 0 45 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.923 110.2 47.2 -57.6 -44.5 -10.5 10.0 -11.4 10 10 A N H X S+ 0 0 79 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.892 109.3 51.7 -67.7 -40.1 -12.6 10.6 -8.3 11 11 A I H X S+ 0 0 21 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.928 109.1 52.7 -59.9 -42.3 -11.8 7.2 -6.8 12 12 A H H X S+ 0 0 13 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.927 108.3 50.1 -59.4 -44.0 -8.1 8.1 -7.4 13 13 A S H X S+ 0 0 34 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.920 109.8 50.9 -58.4 -44.8 -8.6 11.4 -5.5 14 14 A F H X S+ 0 0 101 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.845 103.9 58.5 -66.7 -31.4 -10.2 9.5 -2.6 15 15 A I H X S+ 0 0 8 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.944 108.6 45.3 -58.9 -46.8 -7.3 7.1 -2.5 16 16 A H H X S+ 0 0 64 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.877 111.4 51.9 -69.4 -32.3 -5.0 10.0 -1.9 17 17 A Q H X S+ 0 0 116 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.909 111.3 48.1 -65.7 -41.0 -7.3 11.5 0.7 18 18 A A H <>S+ 0 0 2 -4,-2.4 5,-2.6 2,-0.2 3,-0.3 0.890 110.7 50.8 -68.9 -37.5 -7.4 8.2 2.5 19 19 A K H ><5S+ 0 0 107 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.921 107.3 53.4 -63.4 -43.5 -3.6 7.8 2.4 20 20 A A H 3<5S+ 0 0 95 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.732 111.2 47.5 -63.9 -22.6 -3.1 11.3 3.8 21 21 A A T 3<5S- 0 0 54 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.272 113.9-119.7 -99.4 9.1 -5.4 10.3 6.6 22 22 A G T < 5 + 0 0 65 -3,-1.8 2,-1.1 1,-0.2 -3,-0.2 0.846 59.3 151.8 61.1 36.4 -3.5 7.0 7.2 23 23 A R >< + 0 0 145 -5,-2.6 4,-2.5 1,-0.2 -1,-0.2 -0.702 13.6 171.8-103.5 84.5 -6.6 4.9 6.5 24 24 A M H > S+ 0 0 160 -2,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.872 74.6 48.5 -68.4 -40.1 -5.0 1.7 5.2 25 25 A D H > S+ 0 0 113 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.910 112.3 50.9 -65.8 -41.6 -8.0 -0.5 5.0 26 26 A E H > S+ 0 0 72 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.934 110.2 50.4 -58.7 -45.7 -10.0 2.3 3.2 27 27 A V H X S+ 0 0 13 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.919 108.3 52.2 -58.7 -44.5 -7.1 2.6 0.7 28 28 A R H X S+ 0 0 114 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.924 111.3 46.3 -60.9 -44.1 -7.0 -1.1 0.0 29 29 A T H X S+ 0 0 52 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.916 113.2 49.2 -65.9 -42.3 -10.8 -1.2 -0.7 30 30 A L H X S+ 0 0 31 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.904 109.3 52.5 -64.9 -40.2 -10.6 1.8 -2.9 31 31 A Q H X S+ 0 0 67 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.907 107.0 52.9 -60.7 -42.7 -7.6 0.4 -4.9 32 32 A E H X S+ 0 0 97 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.934 112.4 44.6 -57.2 -48.0 -9.5 -2.8 -5.5 33 33 A N H X S+ 0 0 66 -4,-2.0 4,-2.5 1,-0.2 5,-0.3 0.920 112.0 52.8 -65.0 -41.8 -12.5 -0.8 -6.9 34 34 A L H X S+ 0 0 8 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.930 109.9 47.5 -58.5 -46.4 -10.2 1.4 -9.0 35 35 A H H X S+ 0 0 70 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.891 112.2 49.9 -67.1 -36.9 -8.4 -1.6 -10.6 36 36 A Q H X S+ 0 0 130 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.919 115.5 42.2 -63.7 -45.6 -11.7 -3.3 -11.4 37 37 A L H X S+ 0 0 48 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.861 110.8 56.5 -74.1 -33.7 -13.2 -0.2 -13.0 38 38 A M H X S+ 0 0 8 -4,-2.8 4,-2.9 -5,-0.3 5,-0.3 0.902 103.6 55.7 -58.2 -44.6 -9.9 0.6 -14.8 39 39 A H H X S+ 0 0 63 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.931 112.4 40.3 -55.8 -48.8 -10.0 -2.8 -16.4 40 40 A E H < S+ 0 0 118 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.907 118.7 46.7 -70.8 -40.2 -13.5 -2.2 -17.9 41 41 A Y H < S+ 0 0 88 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.920 117.1 38.7 -70.1 -44.7 -12.9 1.4 -18.9 42 42 A F H < S+ 0 0 2 -4,-2.9 2,-0.3 -5,-0.2 -1,-0.2 0.516 88.3 102.6 -91.7 -5.4 -9.5 1.1 -20.5 43 43 A Q S < S- 0 0 58 -4,-1.0 2,-1.1 -5,-0.3 15,-0.1 -0.625 76.8-128.6 -72.2 135.9 -10.1 -2.2 -22.3 44 44 A Q - 0 0 124 -2,-0.3 2,-0.1 13,-0.1 -2,-0.1 -0.743 38.6-161.3 -91.9 98.5 -10.8 -1.4 -26.0 45 45 A S 0 0 76 -2,-1.1 -5,-0.0 -5,-0.2 0, 0.0 -0.376 360.0 360.0 -90.4 152.9 -14.0 -3.4 -26.5 46 46 A D 0 0 235 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.788 360.0 360.0 -65.2 360.0 -15.9 -4.7 -29.5 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 0 B S 0 0 173 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.7 -7.2 15.9 -28.7 49 1 B G - 0 0 76 1,-0.1 3,-0.1 2,-0.0 0, 0.0 -0.470 360.0-124.4 -69.5 137.9 -6.3 12.4 -27.6 50 2 B S >> - 0 0 56 -2,-0.2 4,-1.8 1,-0.2 3,-0.6 -0.713 8.9-152.1 -80.4 116.1 -3.9 12.0 -24.7 51 3 B P H 3> S+ 0 0 114 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.878 99.3 60.2 -59.1 -27.8 -1.0 9.9 -25.7 52 4 B L H 3> S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.897 100.7 52.9 -63.9 -39.6 -0.8 9.0 -22.0 53 5 B A H <> S+ 0 0 10 -3,-0.6 4,-2.5 1,-0.2 -1,-0.2 0.908 110.4 47.4 -61.4 -40.3 -4.3 7.5 -22.2 54 6 B Q H X S+ 0 0 79 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.895 109.3 54.0 -67.8 -36.3 -3.2 5.4 -25.2 55 7 B Q H X S+ 0 0 105 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.897 109.5 48.7 -62.6 -39.5 -0.1 4.4 -23.2 56 8 B I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.937 111.7 47.9 -63.9 -48.4 -2.4 3.2 -20.4 57 9 B K H X S+ 0 0 56 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.923 113.5 49.6 -58.3 -42.4 -4.6 1.3 -22.7 58 10 B N H X S+ 0 0 88 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.917 112.1 44.7 -66.2 -44.7 -1.5 -0.3 -24.3 59 11 B I H X S+ 0 0 20 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.895 112.2 53.1 -71.2 -33.2 0.1 -1.4 -21.1 60 12 B H H X S+ 0 0 14 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.939 112.0 45.6 -61.7 -44.4 -3.2 -2.7 -19.8 61 13 B S H X S+ 0 0 49 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.915 111.7 53.0 -60.0 -45.2 -3.5 -4.7 -23.0 62 14 B F H X S+ 0 0 106 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.905 104.5 55.1 -60.4 -43.2 0.1 -5.8 -22.7 63 15 B I H X S+ 0 0 15 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.937 109.8 45.7 -55.7 -48.7 -0.5 -7.0 -19.1 64 16 B H H X S+ 0 0 83 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.907 114.3 49.3 -63.9 -36.7 -3.3 -9.3 -20.3 65 17 B Q H < S+ 0 0 140 -4,-2.3 4,-0.4 2,-0.2 -2,-0.2 0.902 111.5 48.0 -67.3 -44.0 -1.2 -10.5 -23.2 66 18 B A H ><>S+ 0 0 6 -4,-3.1 5,-2.5 1,-0.2 3,-1.3 0.915 111.1 51.2 -64.6 -39.6 1.8 -11.3 -21.0 67 19 B K H ><5S+ 0 0 125 -4,-2.5 3,-1.8 -5,-0.3 -2,-0.2 0.899 102.6 60.2 -62.4 -38.1 -0.5 -13.1 -18.5 68 20 B A T 3<5S+ 0 0 81 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.611 108.7 44.9 -66.2 -12.1 -1.9 -15.1 -21.5 69 21 B A T < 5S- 0 0 53 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.315 118.4-111.3-109.3 1.3 1.7 -16.4 -21.9 70 22 B G T < 5 + 0 0 56 -3,-1.8 2,-1.7 -4,-0.3 3,-0.3 0.688 69.6 143.6 76.8 19.2 2.3 -17.0 -18.2 71 23 B R >< + 0 0 155 -5,-2.5 4,-2.4 1,-0.2 -1,-0.2 -0.426 12.2 154.5 -88.8 61.6 4.8 -14.2 -17.9 72 24 B M H > + 0 0 65 -2,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.776 65.7 58.2 -67.0 -29.4 3.7 -13.3 -14.4 73 25 B D H > S+ 0 0 129 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.959 111.1 42.1 -59.6 -53.2 7.0 -11.7 -13.4 74 26 B E H > S+ 0 0 80 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.889 111.2 58.2 -61.4 -42.4 6.8 -9.3 -16.2 75 27 B V H X S+ 0 0 2 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.918 103.2 51.4 -53.3 -47.6 3.1 -8.8 -15.5 76 28 B R H X S+ 0 0 140 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.903 112.1 46.1 -66.0 -36.1 3.8 -7.7 -11.9 77 29 B T H X S+ 0 0 74 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.924 112.4 50.6 -67.3 -42.9 6.3 -5.1 -13.1 78 30 B L H X S+ 0 0 24 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.848 104.2 59.0 -64.0 -34.5 4.0 -3.8 -15.8 79 31 B Q H X S+ 0 0 77 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.902 105.0 50.3 -60.0 -40.8 1.2 -3.5 -13.2 80 32 B E H X S+ 0 0 136 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.936 110.9 48.4 -61.0 -46.9 3.4 -1.1 -11.3 81 33 B N H X S+ 0 0 84 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.910 110.5 51.9 -58.9 -45.1 4.0 0.9 -14.6 82 34 B L H X S+ 0 0 14 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.931 110.1 47.9 -55.8 -47.3 0.2 0.9 -15.2 83 35 B H H X S+ 0 0 75 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.876 111.8 50.6 -65.4 -36.5 -0.5 2.2 -11.8 84 36 B Q H X S+ 0 0 107 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.911 110.0 48.9 -66.1 -43.8 2.1 4.9 -12.1 85 37 B L H X S+ 0 0 28 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.913 113.0 48.1 -64.4 -41.4 0.8 6.1 -15.5 86 38 B M H X S+ 0 0 3 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.899 107.0 57.0 -64.3 -40.4 -2.7 6.2 -14.1 87 39 B H H < S+ 0 0 55 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.906 113.3 39.7 -56.9 -43.3 -1.4 8.2 -11.1 88 40 B E H >< S+ 0 0 94 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.927 113.3 54.5 -73.2 -40.0 -0.0 10.8 -13.4 89 41 B Y H 3< S+ 0 0 77 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.830 108.1 49.7 -62.9 -33.3 -3.0 10.8 -15.8 90 42 B F T 3< S+ 0 0 9 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.351 86.0 111.8 -96.1 10.4 -5.5 11.4 -13.0 91 43 B Q S < S- 0 0 87 -3,-1.5 2,-0.4 -4,-0.1 -3,-0.1 -0.259 77.3 -95.7 -65.3 166.3 -3.6 14.4 -11.5 92 44 B Q - 0 0 119 1,-0.1 -1,-0.1 2,-0.0 -2,-0.1 -0.693 23.0-162.9 -89.4 136.9 -5.1 17.9 -11.7 93 45 B S 0 0 122 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.860 360.0 360.0 -77.1 -39.4 -4.2 20.3 -14.5 94 46 B D 0 0 211 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.573 360.0 360.0-101.1 360.0 -5.6 23.3 -12.8