==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 12-JAN-12 4DAC . COMPND 2 MOLECULE: COMPUTATIONALLY DESIGNED CRYSTAL FORMING PROTEIN . SOURCE 2 SYNTHETIC: YES . AUTHOR C.J.LANCI,C.M.MACDERMAID,J.G.SAVEN . 104 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 90 86.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 78.8 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+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 0 0 0 1 2 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 E > 0 0 90 0, 0.0 4,-2.3 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -54.9 -10.3 8.1 -18.0 2 2 A V H > + 0 0 51 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.879 360.0 58.3 -60.9 -40.1 -13.2 5.7 -17.2 3 3 A Y H > S+ 0 0 209 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.890 111.6 42.8 -57.8 -39.6 -10.8 2.8 -16.4 4 4 A K H > S+ 0 0 123 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.878 111.3 53.6 -75.0 -39.5 -9.2 4.9 -13.7 5 5 A L H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.911 105.2 54.1 -62.2 -41.9 -12.5 6.3 -12.4 6 6 A D H X S+ 0 0 61 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.878 111.0 47.6 -58.0 -38.7 -13.8 2.8 -11.9 7 7 A A H X S+ 0 0 48 -4,-1.0 4,-1.8 -5,-0.2 -1,-0.2 0.858 110.0 52.0 -71.3 -37.2 -10.7 2.1 -9.9 8 8 A N H X S+ 0 0 39 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.949 111.6 46.4 -63.9 -48.8 -11.1 5.3 -7.8 9 9 A V H X S+ 0 0 6 -4,-2.9 4,-3.1 1,-0.2 -2,-0.2 0.899 108.8 54.5 -60.5 -43.8 -14.7 4.4 -7.0 10 10 A K H X S+ 0 0 129 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.907 111.9 45.3 -58.0 -40.9 -13.9 0.8 -6.0 11 11 A R H X S+ 0 0 45 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.890 113.3 48.4 -69.9 -41.9 -11.3 2.1 -3.6 12 12 A L H X S+ 0 0 1 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.885 106.0 59.2 -66.0 -36.9 -13.6 4.8 -2.1 13 13 A E H X S+ 0 0 75 -4,-3.1 4,-1.5 1,-0.2 -1,-0.2 0.916 110.2 42.7 -55.0 -45.2 -16.3 2.1 -1.8 14 14 A K H X S+ 0 0 153 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.895 115.1 49.5 -67.6 -43.4 -13.9 0.2 0.5 15 15 A E H X S+ 0 0 57 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.853 111.4 46.6 -68.4 -37.0 -12.8 3.3 2.4 16 16 A V H X S+ 0 0 2 -4,-3.1 4,-2.8 2,-0.2 -1,-0.2 0.870 111.5 54.3 -72.3 -34.2 -16.2 4.6 3.1 17 17 A G H X S+ 0 0 33 -4,-1.5 4,-2.0 -5,-0.4 -2,-0.2 0.914 106.7 49.9 -63.6 -43.4 -17.2 1.1 4.2 18 18 A K H X S+ 0 0 129 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.915 112.2 48.1 -61.7 -43.9 -14.3 1.0 6.7 19 19 A L H X S+ 0 0 6 -4,-1.7 4,-1.9 1,-0.2 5,-0.2 0.942 110.9 49.8 -63.3 -46.6 -15.3 4.4 8.1 20 20 A E H < S+ 0 0 66 -4,-2.8 4,-0.4 1,-0.2 -1,-0.2 0.853 111.3 52.4 -60.4 -31.9 -19.0 3.3 8.3 21 21 A G H X S+ 0 0 47 -4,-2.0 4,-0.5 -5,-0.2 3,-0.3 0.909 109.0 47.5 -69.9 -42.2 -17.7 0.2 10.1 22 22 A E H < S+ 0 0 83 -4,-2.3 3,-0.2 1,-0.2 -2,-0.2 0.779 117.1 40.7 -71.3 -29.1 -15.6 2.1 12.7 23 23 A V T >< S+ 0 0 3 -4,-1.9 3,-0.8 1,-0.2 -1,-0.2 0.465 95.0 88.6 -96.0 -2.6 -18.3 4.6 13.7 24 24 A A T 34 S+ 0 0 77 -4,-0.4 -2,-0.2 -3,-0.3 -1,-0.2 0.861 91.1 41.0 -61.7 -39.9 -20.9 1.8 13.6 25 25 A R T 3< 0 0 97 -4,-0.5 -1,-0.2 -3,-0.2 -2,-0.1 0.406 360.0 360.0 -91.8 2.6 -20.4 0.8 17.2 26 26 A L < 0 0 96 -3,-0.8 -2,-0.2 -4,-0.0 -1,-0.2 0.801 360.0 360.0 -92.8 360.0 -20.1 4.3 18.5 27 !* 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 28 1 B E > 0 0 121 0, 0.0 4,-1.9 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -60.7 -20.0 13.5 -17.6 29 2 B V H >> + 0 0 34 1,-0.2 4,-0.9 2,-0.2 3,-0.6 0.963 360.0 40.9 -51.6 -65.5 -16.6 11.7 -17.5 30 3 B Y H 3> S+ 0 0 169 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.744 109.1 61.5 -59.8 -25.8 -14.4 14.6 -16.6 31 4 B K H >> S+ 0 0 10 1,-0.2 4,-1.5 2,-0.2 3,-0.7 0.924 98.7 57.7 -66.0 -42.7 -17.0 15.9 -14.2 32 5 B L H < S+ 0 0 78 -4,-2.3 3,-0.9 1,-0.2 4,-0.3 0.893 114.7 49.7 -71.6 -41.1 -10.8 12.2 12.7 50 23 B V H >< S+ 0 0 6 -4,-3.1 3,-1.4 1,-0.2 -1,-0.2 0.805 99.6 66.1 -68.6 -29.0 -11.9 8.6 13.2 51 24 B A T 3< S+ 0 0 82 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.736 99.5 53.4 -64.5 -21.8 -8.3 7.5 13.7 52 25 B R T < 0 0 228 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.548 360.0 360.0 -88.0 -10.7 -8.3 9.5 16.9 53 26 B L < 0 0 115 -3,-1.4 -2,-0.2 -4,-0.3 -1,-0.2 0.614 360.0 360.0 -97.9 360.0 -11.5 7.8 18.3 54 !* 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 55 1 C E > 0 0 88 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -39.8 -20.7 2.8 -17.6 56 2 C V H > + 0 0 31 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.897 360.0 53.3 -66.7 -37.0 -20.5 6.5 -17.1 57 3 C Y H > S+ 0 0 177 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.904 110.2 49.5 -62.2 -39.7 -24.1 6.6 -15.9 58 4 C K H > S+ 0 0 146 2,-0.2 4,-2.5 1,-0.2 3,-0.2 0.953 109.4 49.2 -63.4 -52.1 -23.1 3.9 -13.4 59 5 C L H X S+ 0 0 8 -4,-2.5 4,-2.5 1,-0.3 -1,-0.2 0.881 109.8 52.4 -56.2 -40.1 -20.0 5.7 -12.0 60 6 C D H X S+ 0 0 29 -4,-2.2 4,-2.4 1,-0.2 -1,-0.3 0.886 109.6 49.2 -64.0 -37.4 -22.0 8.9 -11.6 61 7 C A H X S+ 0 0 56 -4,-1.6 4,-1.9 -3,-0.2 -2,-0.2 0.884 109.3 52.6 -67.2 -39.3 -24.6 6.9 -9.6 62 8 C N H X S+ 0 0 54 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.928 110.7 48.1 -59.9 -47.2 -21.8 5.4 -7.5 63 9 C V H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.905 108.7 51.4 -62.2 -46.6 -20.5 8.9 -6.8 64 10 C K H X S+ 0 0 39 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.887 111.7 48.4 -60.9 -37.6 -23.8 10.4 -5.8 65 11 C R H X S+ 0 0 52 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.906 112.0 48.5 -68.4 -41.8 -24.4 7.5 -3.3 66 12 C L H X S+ 0 0 0 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.869 106.4 57.8 -65.4 -36.6 -20.9 8.0 -1.9 67 13 C E H X S+ 0 0 14 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.873 109.5 44.4 -61.6 -37.8 -21.4 11.7 -1.5 68 14 C K H X S+ 0 0 34 -4,-1.4 4,-2.6 2,-0.2 -2,-0.2 0.928 114.4 48.9 -71.2 -46.5 -24.5 11.0 0.6 69 15 C E H X S+ 0 0 52 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.867 111.5 48.3 -62.2 -39.7 -22.7 8.4 2.7 70 16 C V H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.872 110.7 53.2 -69.1 -35.2 -19.7 10.6 3.3 71 17 C G H X S+ 0 0 0 -4,-1.4 4,-2.4 -5,-0.3 -2,-0.2 0.945 107.6 50.2 -63.2 -46.8 -22.1 13.3 4.3 72 18 C K H X S+ 0 0 76 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.888 112.6 47.3 -57.0 -43.2 -23.8 11.0 6.8 73 19 C L H X S+ 0 0 7 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.937 110.4 50.9 -65.1 -47.7 -20.4 10.1 8.2 74 20 C E H X S+ 0 0 30 -4,-2.9 4,-1.5 1,-0.2 -2,-0.2 0.875 110.8 51.7 -57.1 -37.2 -19.3 13.7 8.4 75 21 C G H < S+ 0 0 0 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.891 111.9 43.3 -67.8 -42.4 -22.5 14.5 10.2 76 22 C E H >< S+ 0 0 39 -4,-2.0 3,-0.7 1,-0.2 4,-0.3 0.877 114.8 49.4 -71.7 -38.3 -22.1 11.8 12.9 77 23 C V H >< S+ 0 0 10 -4,-2.8 3,-0.8 1,-0.2 -1,-0.2 0.796 102.9 62.2 -70.8 -27.6 -18.5 12.5 13.5 78 24 C A T 3< S+ 0 0 60 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.704 105.0 47.6 -69.6 -20.5 -19.3 16.2 13.8 79 25 C R T < 0 0 128 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.465 360.0 360.0 -97.5 -5.7 -21.4 15.4 16.9 80 26 C L < 0 0 89 -3,-0.8 -2,-0.2 -4,-0.3 -3,-0.1 0.827 360.0 360.0 -93.7 360.0 -18.7 13.1 18.4 81 !* 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 82 1 D E > 0 0 199 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -49.3 -28.2 23.7 -17.6 83 2 D V H > + 0 0 123 2,-0.2 4,-2.8 1,-0.2 3,-0.3 0.970 360.0 50.8 -64.6 -51.4 -28.1 19.9 -17.0 84 3 D Y H > S+ 0 0 146 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.902 113.7 46.1 -49.1 -48.4 -24.4 19.8 -16.2 85 4 D K H > S+ 0 0 150 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.803 110.7 51.6 -68.4 -33.1 -24.9 22.7 -13.7 86 5 D L H X S+ 0 0 110 -4,-1.9 4,-2.6 -3,-0.3 -1,-0.2 0.882 105.5 57.0 -70.5 -38.5 -28.0 21.2 -12.1 87 6 D D H X S+ 0 0 36 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.871 104.6 51.7 -58.5 -38.0 -26.0 18.0 -11.6 88 7 D A H X S+ 0 0 54 -4,-1.3 4,-1.3 -5,-0.2 -1,-0.2 0.828 108.9 51.4 -68.8 -32.2 -23.4 19.9 -9.6 89 8 D N H X S+ 0 0 93 -4,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.938 109.9 48.7 -68.9 -46.9 -26.2 21.3 -7.5 90 9 D V H X S+ 0 0 58 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.884 108.0 53.9 -60.9 -40.9 -27.6 17.9 -6.8 91 10 D K H X S+ 0 0 9 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.855 110.4 47.2 -64.3 -33.9 -24.2 16.4 -5.9 92 11 D R H X S+ 0 0 47 -4,-1.3 4,-2.2 -3,-0.2 -1,-0.2 0.899 113.0 47.7 -73.5 -42.3 -23.7 19.2 -3.3 93 12 D L H X S+ 0 0 94 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.873 105.8 60.4 -64.7 -37.0 -27.2 18.7 -1.8 94 13 D E H X S+ 0 0 53 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.905 110.3 40.9 -56.5 -43.5 -26.6 15.0 -1.7 95 14 D K H X S+ 0 0 44 -4,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.873 115.5 50.3 -72.5 -39.5 -23.6 15.6 0.6 96 15 D E H X S+ 0 0 110 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.869 111.3 47.1 -68.2 -38.4 -25.4 18.3 2.6 97 16 D V H X S+ 0 0 62 -4,-3.1 4,-2.7 2,-0.2 -1,-0.2 0.869 110.7 54.3 -70.3 -36.4 -28.5 16.2 3.2 98 17 D G H X S+ 0 0 0 -4,-1.4 4,-2.1 -5,-0.3 -2,-0.2 0.923 108.3 48.1 -62.3 -44.6 -26.3 13.3 4.2 99 18 D K H X S+ 0 0 68 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.923 111.6 49.7 -62.4 -45.1 -24.5 15.4 6.8 100 19 D L H X S+ 0 0 107 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.922 110.6 50.6 -60.2 -42.1 -27.8 16.6 8.2 101 20 D E H X S+ 0 0 91 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.866 110.3 51.2 -63.1 -34.8 -29.0 13.0 8.3 102 21 D G H X S+ 0 0 6 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.914 114.7 40.7 -68.6 -43.7 -25.8 12.1 10.2 103 22 D E H >X S+ 0 0 34 -4,-2.5 3,-1.2 1,-0.2 4,-1.2 0.934 114.2 51.1 -70.2 -48.4 -26.2 14.8 12.8 104 23 D V H 3< S+ 0 0 97 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.812 102.9 61.1 -59.1 -33.6 -29.9 14.5 13.3 105 24 D A H 3< S+ 0 0 83 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.749 104.1 49.8 -66.9 -24.3 -29.5 10.7 13.8 106 25 D R H << 0 0 99 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.2 0.793 360.0 360.0 -82.6 -31.3 -27.3 11.4 16.9 107 26 D L < 0 0 146 -4,-1.2 -2,-0.2 -3,-0.1 -3,-0.1 0.820 360.0 360.0 -76.6 360.0 -29.8 13.9 18.4