==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 16-AUG-07 2JUA . COMPND 2 MOLECULE: DE NOVO PROTEIN S836; . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR A.GO,S.KIM,J.S.BAUM,M.H.HECHT . 102 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6299.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 100 98.0 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 . 29 28.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 4.9 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 0 1 0 2 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 0 135 0, 0.0 47,-0.1 0, 0.0 48,-0.1 0.000 360.0 360.0 360.0 78.6 3.4 -17.9 -9.5 2 2 A Y - 0 0 102 1,-0.1 46,-0.1 49,-0.1 49,-0.0 0.995 360.0-137.9 -57.9 -69.0 0.8 -16.1 -11.7 3 3 A G >> + 0 0 5 3,-0.0 3,-1.8 0, 0.0 4,-0.7 0.005 68.8 118.8 132.9 -29.5 2.5 -12.6 -11.5 4 4 A K H >> + 0 0 136 1,-0.3 3,-2.0 2,-0.2 4,-1.6 0.841 66.0 76.9 -36.4 -36.4 -0.6 -10.4 -11.0 5 5 A L H >> S+ 0 0 0 1,-0.3 4,-3.8 2,-0.2 3,-1.2 0.941 83.9 59.9 -42.6 -57.6 1.2 -9.5 -7.7 6 6 A N H <>>S+ 0 0 63 -3,-1.8 4,-3.0 1,-0.3 5,-0.6 0.886 103.0 54.4 -40.2 -36.8 3.6 -7.2 -9.7 7 7 A D H X5S+ 0 0 11 -4,-3.8 4,-3.0 2,-0.2 3,-0.6 0.993 119.1 40.3 -60.2 -63.0 3.2 -4.5 -6.0 10 10 A E H 3X5S+ 0 0 109 -4,-3.0 4,-1.7 -5,-0.3 -3,-0.2 0.934 118.0 49.1 -53.9 -46.0 3.9 -2.0 -8.9 11 11 A D H 3XX S+ 0 0 101 -4,-1.7 4,-3.1 -5,-0.4 3,-1.7 0.998 102.1 48.5 -68.2 -63.4 3.3 3.8 -7.4 15 15 A V H 3< S+ 0 0 3 -4,-1.4 -1,-0.2 1,-0.3 4,-0.2 0.867 112.6 53.7 -44.6 -32.8 0.5 5.3 -5.3 16 16 A L H 3X S+ 0 0 15 -4,-1.6 4,-1.9 2,-0.2 -1,-0.3 0.865 111.7 43.4 -72.0 -33.1 3.4 5.6 -2.8 17 17 A K H 4 S+ 0 0 0 -5,-0.5 3,-1.0 -4,-0.2 -2,-0.2 0.797 96.6 60.9-103.7 -41.9 1.9 10.3 -2.9 20 20 A N H 3< S+ 0 0 42 -4,-1.9 3,-0.4 1,-0.3 -2,-0.2 0.767 109.5 48.2 -58.6 -20.0 5.4 11.3 -1.6 21 21 A Q T 3< S+ 0 0 155 -4,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.680 117.8 39.3 -93.3 -18.9 5.1 14.2 -4.1 22 22 A H S < S+ 0 0 73 -3,-1.0 60,-0.4 -5,-0.1 2,-0.3 -0.091 82.4 137.2-119.5 35.5 1.5 15.2 -2.9 23 23 A W + 0 0 29 -3,-0.4 2,-0.3 58,-0.1 3,-0.1 -0.631 22.9 164.3 -83.7 139.0 1.9 14.7 0.8 24 24 A Q + 0 0 82 -2,-0.3 52,-0.2 47,-0.1 55,-0.1 -0.996 46.2 46.5-152.9 146.7 0.4 17.3 3.0 25 25 A G S S+ 0 0 55 -2,-0.3 -1,-0.1 50,-0.1 50,-0.1 0.716 121.5 23.1 94.8 23.1 -0.6 17.7 6.7 26 26 A G >> - 0 0 11 -3,-0.1 3,-2.7 48,-0.1 4,-1.1 0.283 56.3-170.1 149.1 71.0 2.7 16.3 8.1 27 27 A Q T 34 S+ 0 0 169 1,-0.3 4,-0.2 2,-0.2 -4,-0.0 0.602 91.2 67.5 -58.1 -2.6 5.8 16.4 6.0 28 28 A K T 3> S+ 0 0 135 2,-0.1 4,-1.4 1,-0.1 3,-0.4 0.732 93.3 54.6 -89.7 -22.8 7.2 14.2 8.7 29 29 A N H <>>S+ 0 0 30 -3,-2.7 4,-3.5 1,-0.2 5,-0.6 0.914 85.9 78.0 -77.0 -41.7 4.9 11.2 7.9 30 30 A M H X5S+ 0 0 51 -4,-1.1 4,-0.7 1,-0.2 -1,-0.2 0.816 107.9 35.6 -37.0 -30.3 6.0 11.1 4.2 31 31 A N H >5S+ 0 0 100 -3,-0.4 4,-1.5 -4,-0.2 3,-0.6 0.923 115.1 48.7 -90.4 -66.1 9.0 9.3 5.7 32 32 A K H X5S+ 0 0 153 -4,-1.4 4,-0.8 1,-0.3 3,-0.2 0.861 117.1 48.3 -42.9 -35.9 7.7 7.3 8.7 33 33 A V H >X5S+ 0 0 0 -4,-3.5 4,-2.1 1,-0.2 3,-0.7 0.899 98.5 65.8 -74.6 -38.5 5.1 6.1 6.2 34 34 A D H 3XX>S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 3,-1.5 0.963 110.5 64.3 -77.6 -53.7 4.9 0.4 2.8 38 38 A Q H 3X5S+ 0 0 103 -4,-1.7 4,-1.1 -5,-0.3 -1,-0.2 0.879 107.2 47.0 -36.5 -44.6 8.5 -0.4 1.9 39 39 A N H 3X5S+ 0 0 92 -4,-1.4 4,-0.8 2,-0.2 -1,-0.3 0.879 118.6 42.0 -68.6 -33.6 8.1 -3.3 4.4 40 40 A V H XX5S+ 0 0 0 -3,-1.5 3,-2.7 -4,-0.8 4,-1.3 0.983 105.4 58.2 -76.7 -63.0 4.8 -4.2 2.8 41 41 A I H 3X5S+ 0 0 17 -4,-2.0 4,-1.9 1,-0.3 -1,-0.2 0.836 106.3 56.0 -35.7 -33.9 5.7 -3.7 -0.9 42 42 A E H 3XX S+ 0 0 1 -4,-1.3 3,-3.7 1,-0.3 4,-0.9 0.959 108.8 53.0 -50.6 -53.6 3.7 -8.7 -2.1 45 45 A H H 3X S+ 0 0 92 -4,-1.9 4,-0.6 1,-0.3 3,-0.4 0.861 109.5 51.3 -51.9 -30.8 6.9 -9.3 -4.0 46 46 A D H S+ 0 0 0 -3,-3.7 5,-0.7 -4,-0.3 -1,-0.2 0.782 91.9 54.3 -87.5 -26.5 3.7 -13.4 -2.5 48 48 A M H <5S+ 0 0 44 -4,-0.9 3,-0.3 -3,-0.4 -2,-0.2 0.887 97.2 66.6 -73.8 -36.3 4.7 -14.6 -6.0 49 49 A Q H <5S+ 0 0 139 -4,-0.6 -2,-0.2 1,-0.3 -1,-0.1 0.968 121.3 17.8 -47.7 -67.0 7.4 -16.9 -4.6 50 50 A G T <5S- 0 0 61 -4,-0.8 -1,-0.3 1,-0.0 -2,-0.2 0.395 96.3-141.8 -87.1 6.2 5.0 -19.2 -2.8 51 51 A G T 5S+ 0 0 16 -3,-0.3 -3,-0.2 -4,-0.2 -4,-0.1 0.840 91.9 50.5 37.6 35.1 2.2 -17.9 -5.0 52 52 A G < + 0 0 50 -5,-0.7 3,-0.3 -51,-0.0 -1,-0.1 0.089 54.2 152.4 168.3 62.8 0.2 -18.2 -1.7 53 53 A S >> + 0 0 13 1,-0.2 3,-2.8 -6,-0.2 4,-2.8 -0.074 14.9 149.6 -96.4 36.5 1.7 -16.6 1.4 54 54 A G H 3> S+ 0 0 34 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.737 78.1 53.9 -42.6 -15.2 -1.7 -16.0 3.0 55 55 A G H 34 S+ 0 0 51 -3,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.773 112.4 38.9 -92.0 -28.6 0.4 -16.5 6.1 56 56 A K H <> S+ 0 0 134 -3,-2.8 4,-1.0 2,-0.1 -2,-0.2 0.688 116.5 52.6 -93.3 -19.1 3.0 -13.8 5.2 57 57 A L H >X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 3,-0.5 0.968 98.0 58.8 -79.7 -58.8 0.4 -11.4 3.8 58 58 A Q H 3X S+ 0 0 63 -4,-0.8 4,-0.5 -5,-0.3 -1,-0.2 0.692 103.3 64.3 -45.9 -8.8 -2.0 -11.3 6.7 59 59 A E H >> S+ 0 0 132 2,-0.2 3,-0.8 1,-0.1 4,-0.7 0.961 106.0 34.6 -81.6 -57.7 1.2 -10.1 8.4 60 60 A M H X S+ 0 0 1 -4,-4.1 4,-2.0 1,-0.2 3,-1.3 0.981 110.3 44.1 -66.0 -54.6 -1.1 -2.0 5.1 65 65 A Q H 3X S+ 0 0 83 -4,-3.2 4,-1.3 1,-0.3 -1,-0.2 0.655 104.9 68.1 -65.4 -10.5 -4.2 -0.8 7.0 66 66 A Q H 3< S+ 0 0 100 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.819 106.4 37.8 -78.8 -28.1 -1.7 1.4 9.0 67 67 A V H XX>S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.9 3,-1.3 0.913 110.1 58.7 -86.2 -49.3 -1.0 3.5 5.9 68 68 A L H 3X5S+ 0 0 17 -4,-2.0 4,-1.2 1,-0.3 -2,-0.2 0.920 113.8 39.4 -46.2 -49.0 -4.5 3.5 4.5 69 69 A D H 3<5S+ 0 0 101 -4,-1.3 4,-0.4 -5,-0.2 -1,-0.3 0.646 117.3 54.9 -78.1 -11.8 -5.8 5.1 7.8 70 70 A E H X>5S+ 0 0 41 -3,-1.3 3,-1.7 2,-0.2 4,-1.1 0.952 110.8 36.2 -84.5 -68.4 -2.6 7.3 7.9 71 71 A I H >X5S+ 0 0 2 -4,-1.9 4,-1.2 1,-0.3 3,-1.2 0.908 108.9 67.9 -52.4 -39.2 -2.5 9.1 4.5 72 72 A K H ><> + 0 0 1 -2,-1.2 4,-1.7 -5,-0.3 3,-1.3 0.181 23.6 129.7 -86.0 21.7 -3.7 17.0 -0.4 80 80 A N T 34 + 0 0 123 -3,-0.3 4,-0.3 1,-0.3 -1,-0.2 0.682 68.7 64.6 -51.6 -8.3 -6.6 16.9 -3.0 81 81 A S T >> S+ 0 0 34 -3,-0.4 3,-1.9 -59,-0.2 4,-1.4 0.918 96.4 50.9 -81.7 -44.2 -3.9 14.9 -4.9 82 82 A L H <>>S+ 0 0 0 -3,-1.3 4,-3.2 -60,-0.4 5,-0.9 0.926 94.8 72.6 -58.5 -39.8 -3.9 12.1 -2.4 83 83 A H H 3<5S+ 0 0 112 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.830 105.1 41.0 -44.8 -27.4 -7.7 12.0 -2.7 84 84 A N H <45S+ 0 0 115 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.806 127.7 30.7 -91.3 -32.9 -6.8 10.5 -6.1 85 85 A V H >X5S+ 0 0 10 -4,-1.4 3,-3.0 -3,-0.2 4,-0.9 0.898 113.5 58.5 -91.0 -48.5 -4.0 8.3 -4.8 86 86 A H H 3X5S+ 0 0 13 -4,-3.2 4,-1.1 1,-0.3 -3,-0.2 0.816 100.3 62.9 -51.5 -25.6 -5.2 7.6 -1.2 87 87 A E H 3> S+ 0 0 56 -3,-3.0 4,-3.8 2,-0.2 3,-0.6 0.998 96.4 54.3 -67.7 -65.3 -5.9 3.5 -4.6 89 89 A I H 3X>S+ 0 0 0 -4,-0.9 4,-3.4 1,-0.2 5,-0.8 0.880 101.9 63.7 -34.8 -50.4 -4.7 1.8 -1.4 90 90 A K H 3X5S+ 0 0 86 -4,-1.1 4,-1.6 1,-0.2 -1,-0.2 0.941 121.3 19.0 -42.2 -64.0 -8.3 1.3 -0.5 91 91 A E H X5S+ 0 0 19 -4,-3.8 4,-1.3 -5,-0.2 3,-1.1 0.974 111.3 44.2 -53.7 -58.1 -5.2 -1.8 -4.1 93 93 A F H >X5S+ 0 0 2 -4,-3.4 4,-1.1 -5,-0.3 3,-0.9 0.955 117.4 44.3 -54.6 -51.7 -4.7 -3.0 -0.5 94 94 A H H 3<