==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 29-APR-03 1P68 . COMPND 2 MOLECULE: DE NOVO DESIGNED PROTEIN S-824; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.WEI,S.KIM,D.FELA,J.BAUM,M.H.HECHT . 102 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 83.3 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 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 56.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.0 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 1 0 0 0 0 1 0 1 1 0 0 1 1 0 0 0 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 M > 0 0 213 0, 0.0 3,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -50.8 -0.9 -21.4 5.6 2 2 A Y T 3 + 0 0 114 1,-0.2 48,-0.0 2,-0.1 97,-0.0 -0.387 360.0 90.3 -60.0 121.8 -0.4 -18.2 3.7 3 3 A G T > + 0 0 22 -2,-0.2 3,-2.1 46,-0.1 4,-0.2 0.185 57.4 80.2-179.5 -38.3 -1.8 -15.3 5.9 4 4 A K T X> S+ 0 0 151 -3,-0.6 3,-2.0 1,-0.3 4,-0.6 0.713 73.6 86.1 -63.0 -17.4 0.9 -13.9 8.1 5 5 A L H >> S+ 0 0 17 1,-0.3 4,-1.2 2,-0.2 3,-1.1 0.790 77.9 69.9 -52.9 -23.4 2.0 -11.9 5.1 6 6 A N H <> S+ 0 0 51 -3,-2.1 4,-2.6 1,-0.3 3,-0.3 0.885 82.2 67.9 -61.2 -39.7 -0.6 -9.5 6.3 7 7 A D H <> S+ 0 0 93 -3,-2.0 4,-0.5 1,-0.3 -1,-0.3 0.809 107.0 42.0 -50.1 -29.6 1.5 -8.7 9.3 8 8 A L H X S+ 0 0 11 -4,-2.3 4,-1.3 -5,-0.3 3,-0.8 0.793 94.6 63.9 -69.9 -27.3 2.5 4.1 6.4 16 16 A L H 3X S+ 0 0 0 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.895 84.7 73.4 -62.6 -40.4 -0.1 5.9 4.4 17 17 A K H 3X S+ 0 0 115 -4,-0.7 4,-0.5 1,-0.3 -1,-0.2 0.843 101.6 44.6 -41.2 -39.7 -1.2 7.8 7.6 18 18 A N H X4 S+ 0 0 67 -3,-0.8 3,-1.7 -4,-0.5 4,-0.3 0.932 105.3 60.8 -70.7 -47.0 2.0 9.7 7.0 19 19 A L H >X S+ 0 0 0 -4,-1.3 3,-2.2 1,-0.3 4,-1.1 0.844 94.2 65.3 -47.7 -40.8 1.4 10.1 3.3 20 20 A H H 3< S+ 0 0 6 -4,-2.2 4,-0.3 1,-0.3 3,-0.3 0.844 102.3 47.6 -52.5 -39.3 -1.8 12.0 4.1 21 21 A K T << S+ 0 0 84 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.360 127.2 25.5 -86.9 5.1 0.3 14.8 5.7 22 22 A N T <4 S+ 0 0 35 -3,-2.2 54,-0.6 -4,-0.3 56,-0.4 0.211 90.9 94.0-153.0 19.9 2.7 15.0 2.8 23 23 A W S < S- 0 0 11 -4,-1.1 -3,-0.1 -3,-0.3 51,-0.1 0.814 115.1 -61.2 -84.8 -31.2 0.9 13.7 -0.4 24 24 A H S S- 0 0 90 -4,-0.3 -4,-0.1 -5,-0.2 -3,-0.1 0.033 108.5 -16.0-178.4 -52.4 -0.2 17.2 -1.5 25 25 A G S S- 0 0 38 1,-0.4 2,-0.1 -5,-0.2 -2,-0.0 0.378 100.3 -49.7-133.2 -87.0 -2.5 18.8 1.1 26 26 A G - 0 0 24 -4,-0.1 4,-0.5 -3,-0.1 -1,-0.4 -0.383 65.4 -71.0-136.2-145.5 -4.2 16.9 3.9 27 27 A K S > S+ 0 0 89 2,-0.1 4,-3.3 -2,-0.1 5,-0.2 0.655 110.5 79.2 -94.1 -20.9 -6.3 13.8 4.4 28 28 A D T 4 S+ 0 0 137 1,-0.2 4,-0.5 2,-0.2 -1,-0.1 0.938 106.7 29.1 -52.3 -53.9 -9.4 15.2 2.8 29 29 A N T 4 S+ 0 0 104 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.777 121.3 54.2 -79.4 -27.2 -8.1 14.6 -0.8 30 30 A L T >>>S+ 0 0 0 -4,-0.5 4,-3.5 1,-0.2 3,-1.2 0.805 90.6 75.8 -75.2 -29.3 -6.0 11.6 0.3 31 31 A H H 3X5S+ 0 0 90 -4,-3.3 4,-1.0 1,-0.3 -1,-0.2 0.858 97.6 46.9 -49.1 -38.3 -9.1 10.0 1.9 32 32 A D H 3>5S+ 0 0 126 -4,-0.5 4,-0.6 -3,-0.4 -1,-0.3 0.742 119.2 41.8 -75.9 -23.6 -10.2 9.1 -1.6 33 33 A V H X>5S+ 0 0 20 -3,-1.2 4,-1.4 -4,-0.5 3,-1.1 0.934 115.8 43.3 -87.3 -58.2 -6.7 7.8 -2.3 34 34 A D H 3X5S+ 0 0 8 -4,-3.5 4,-3.8 1,-0.3 5,-0.4 0.802 104.8 70.0 -59.3 -24.2 -5.8 5.9 0.8 35 35 A N H 3XX S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 3,-1.6 0.988 115.0 45.6 -57.4 -66.6 -5.2 1.4 -0.3 38 38 A Q H 3X S+ 0 0 84 -4,-3.8 4,-0.9 1,-0.3 -1,-0.2 0.855 113.5 51.5 -46.5 -42.0 -7.2 0.6 2.8 39 39 A N H 3X S+ 0 0 102 -4,-2.9 4,-1.2 -5,-0.4 -1,-0.3 0.786 109.2 51.8 -68.5 -26.0 -9.8 -1.1 0.7 40 40 A V H S+ 0 0 118 -4,-4.0 5,-0.6 1,-0.2 -1,-0.3 0.616 112.0 56.6 -73.9 -11.2 -8.9 -11.8 2.2 47 47 A F T >>5S+ 0 0 3 -3,-0.4 3,-3.5 -5,-0.3 4,-0.5 0.859 87.4 72.0 -85.4 -42.0 -6.6 -13.0 -0.6 48 48 A M T 3<5S+ 0 0 7 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.754 97.4 54.2 -45.7 -27.7 -3.9 -14.5 1.7 49 49 A Q T 345S- 0 0 176 -4,-0.5 -1,-0.3 -46,-0.1 -2,-0.1 0.148 132.5 -91.9 -95.9 20.0 -6.4 -17.3 2.4 50 50 A G T <45S+ 0 0 49 -3,-3.5 -3,-0.2 1,-0.1 -2,-0.2 0.820 79.6 143.5 75.8 33.2 -6.8 -18.1 -1.2 51 51 A G S < S+ 0 0 40 -5,-0.3 4,-1.3 -2,-0.1 5,-0.2 0.526 96.2 165.3 123.1 21.3 -8.5 -14.9 -5.2 53 53 A S T 4 + 0 0 60 -6,-0.4 -5,-0.1 1,-0.2 -1,-0.0 -0.063 55.8 33.8 -61.4 166.1 -4.8 -15.5 -4.7 54 54 A G T 4 S+ 0 0 56 1,-0.2 -1,-0.2 4,-0.0 43,-0.0 0.918 125.2 39.8 51.4 51.4 -2.4 -15.8 -7.6 55 55 A G T > S+ 0 0 30 -3,-0.2 4,-0.7 0, 0.0 3,-0.3 0.168 102.1 59.3 171.6 -33.8 -4.3 -13.3 -9.7 56 56 A K H X S+ 0 0 24 -4,-1.3 4,-2.9 1,-0.2 5,-0.5 0.743 92.8 67.8 -88.4 -26.2 -5.6 -10.4 -7.7 57 57 A L H 4 S+ 0 0 7 -5,-0.2 -1,-0.2 3,-0.2 40,-0.1 0.589 97.7 57.5 -70.1 -8.1 -2.1 -9.2 -6.5 58 58 A Q H > S+ 0 0 126 -3,-0.3 4,-0.7 3,-0.1 -1,-0.2 0.917 121.3 20.8 -86.4 -49.9 -1.4 -8.3 -10.1 59 59 A E H < S+ 0 0 152 -4,-0.7 4,-0.4 2,-0.2 -2,-0.2 0.813 128.9 49.6 -86.9 -34.1 -4.2 -5.8 -10.7 60 60 A M T >X S+ 0 0 27 -4,-2.9 4,-1.1 1,-0.2 3,-0.7 0.804 100.6 66.2 -74.2 -29.5 -4.9 -5.1 -7.0 61 61 A M H >> S+ 0 0 23 -5,-0.5 4,-1.7 1,-0.3 3,-1.3 0.949 98.7 50.9 -56.1 -50.7 -1.2 -4.5 -6.4 62 62 A K H 3X S+ 0 0 113 -4,-0.7 4,-2.6 1,-0.3 -1,-0.3 0.726 102.3 64.9 -59.5 -20.9 -1.3 -1.4 -8.6 63 63 A E H <> S+ 0 0 68 -3,-0.7 4,-0.6 -4,-0.4 -1,-0.3 0.838 105.2 41.5 -71.8 -33.2 -4.3 -0.3 -6.5 64 64 A F H << S+ 0 0 2 -3,-1.3 4,-0.4 -4,-1.1 -2,-0.2 0.758 118.9 46.3 -84.1 -25.8 -2.2 -0.0 -3.4 65 65 A Q H >< S+ 0 0 55 -4,-1.7 3,-1.2 -5,-0.2 4,-0.4 0.830 100.6 66.0 -82.6 -35.3 0.7 1.6 -5.3 66 66 A Q H >X S+ 0 0 75 -4,-2.6 3,-1.5 1,-0.3 4,-1.5 0.832 92.5 64.3 -55.1 -32.4 -1.7 4.0 -7.2 67 67 A V H 3X S+ 0 0 2 -4,-0.6 4,-1.1 1,-0.3 -1,-0.3 0.886 101.2 48.8 -58.8 -38.7 -2.3 5.6 -3.7 68 68 A L H <> S+ 0 0 3 -3,-1.2 4,-3.4 -4,-0.4 -1,-0.3 0.516 101.9 69.4 -78.6 -4.3 1.3 6.6 -3.7 69 69 A D H <> S+ 0 0 72 -3,-1.5 4,-2.4 -4,-0.4 -2,-0.2 0.968 99.8 42.2 -76.4 -56.7 0.8 8.0 -7.2 70 70 A E H < S+ 0 0 89 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.1 0.868 126.2 41.1 -54.0 -36.6 -1.5 10.9 -6.2 71 71 A L H >< S+ 0 0 0 -4,-1.1 3,-3.6 -5,-0.2 -2,-0.2 0.984 114.0 45.0 -74.7 -69.6 1.0 11.3 -3.4 72 72 A N H >< S+ 0 0 91 -4,-3.4 3,-0.6 1,-0.3 -3,-0.2 0.760 111.5 58.4 -50.2 -26.1 4.4 10.7 -5.0 73 73 A N T 3< S+ 0 0 106 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.329 117.9 30.4 -87.3 7.8 3.2 13.0 -7.8 74 74 A H T < + 0 0 80 -3,-3.6 2,-1.1 -52,-0.1 -1,-0.2 0.044 69.3 172.5-155.4 34.5 2.6 15.8 -5.3 75 75 A L < - 0 0 32 -3,-0.6 2,-3.4 1,-0.2 4,-0.2 -0.267 29.1-147.0 -51.2 90.3 5.1 15.4 -2.5 76 76 A Q - 0 0 83 -2,-1.1 -1,-0.2 -54,-0.6 -52,-0.1 -0.318 64.0 -62.1 -65.6 68.3 4.2 18.7 -0.8 77 77 A G S S+ 0 0 63 -2,-3.4 -1,-0.3 1,-0.1 3,-0.1 0.801 122.2 102.3 57.4 29.7 7.7 19.4 0.4 78 78 A G >> + 0 0 8 -56,-0.4 3,-1.9 1,-0.1 4,-0.9 -0.211 26.4 143.3-136.9 46.1 7.5 16.2 2.5 79 79 A K H 3> + 0 0 117 1,-0.3 4,-3.9 -4,-0.2 5,-0.3 0.859 68.1 70.6 -52.7 -39.0 9.5 13.6 0.6 80 80 A H H 3> S+ 0 0 157 2,-0.2 4,-1.0 3,-0.2 -1,-0.3 0.810 99.4 50.4 -49.6 -32.5 10.7 12.2 3.9 81 81 A T H X> S+ 0 0 13 -3,-1.9 3,-1.7 2,-0.2 4,-1.5 0.995 116.2 34.6 -69.0 -74.2 7.2 11.0 4.5 82 82 A V H 3X S+ 0 0 1 -4,-0.9 4,-5.8 1,-0.3 5,-0.5 0.856 110.0 67.4 -49.5 -39.2 6.5 9.1 1.2 83 83 A H H 3X S+ 0 0 102 -4,-3.9 4,-1.9 1,-0.3 -1,-0.3 0.899 107.0 40.5 -49.0 -41.5 10.1 8.1 1.2 84 84 A H H S+ 0 0 28 -4,-5.8 4,-2.7 2,-0.2 5,-0.5 0.917 111.6 50.1 -74.4 -43.1 7.3 4.3 -0.8 87 87 A Q H <5S+ 0 0 88 -4,-1.9 4,-0.2 -5,-0.5 -1,-0.2 0.829 120.8 39.3 -62.5 -29.3 10.3 2.3 0.6 88 88 A N H <5S+ 0 0 35 -4,-0.5 -2,-0.2 -6,-0.3 -1,-0.2 0.941 123.7 36.1 -82.9 -57.0 7.7 0.4 2.6 89 89 A I H >X5S+ 0 0 0 -4,-4.1 3,-2.1 2,-0.2 4,-1.5 0.950 118.7 49.2 -63.5 -51.1 4.9 0.2 0.0 90 90 A K T 3<5S+ 0 0 88 -4,-2.7 4,-0.3 -5,-0.3 -1,-0.2 0.826 115.6 46.5 -59.1 -27.5 7.1 -0.3 -2.9 91 91 A E T 3> S+ 0 0 3 -3,-2.1 4,-1.4 -6,-0.2 -2,-0.2 0.920 88.4 58.6 -78.4 -46.6 5.4 -4.3 0.1 93 93 A F H X S+ 0 0 72 -4,-1.5 4,-4.0 1,-0.2 5,-0.4 0.778 102.4 60.2 -52.5 -27.6 4.7 -5.7 -3.4 94 94 A H H > S+ 0 0 115 -4,-0.3 4,-2.1 2,-0.2 5,-0.2 0.996 107.8 38.4 -65.2 -64.1 7.9 -7.8 -2.8 95 95 A H H < S+ 0 0 88 -4,-1.2 4,-0.3 2,-0.2 -1,-0.2 0.640 123.4 50.6 -61.4 -11.5 6.7 -9.6 0.3 96 96 A L H >X S+ 0 0 0 -4,-1.4 4,-1.3 2,-0.2 3,-1.3 0.929 114.6 34.5 -89.3 -65.4 3.4 -9.7 -1.6 97 97 A E H 3X S+ 0 0 94 -4,-4.0 4,-0.9 1,-0.3 -2,-0.2 0.666 116.9 61.0 -64.2 -14.2 4.3 -11.0 -5.0 98 98 A E H 3< S+ 0 0 78 -4,-2.1 -1,-0.3 -5,-0.4 -3,-0.2 0.745 99.8 54.9 -83.3 -24.9 6.9 -13.1 -3.2 99 99 A L H X4 S+ 0 0 21 -3,-1.3 3,-1.4 -4,-0.3 -2,-0.2 0.986 116.3 32.4 -70.8 -61.5 4.2 -14.9 -1.1 100 100 A V H 3< S+ 0 0 56 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.1 0.824 125.3 47.3 -65.6 -31.6 2.0 -16.2 -4.0 101 101 A H T 3< 0 0 151 -4,-0.9 -1,-0.3 -5,-0.3 -2,-0.2 -0.081 360.0 360.0-100.5 32.8 5.1 -16.6 -6.2 102 102 A R < 0 0 227 -3,-1.4 -2,-0.1 0, 0.0 -3,-0.1 0.897 360.0 360.0 -89.5 360.0 7.1 -18.3 -3.4