==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 11-SEP-03 1QYS . COMPND 2 MOLECULE: TOP7; . SOURCE 2 ORGANISM_SCIENTIFIC: COMPUTATIONALLY DESIGNED SEQUENCE; . AUTHOR B.KUHLMAN,G.DANTAS,G.C.IRETON,G.VARANI,B.L.STODDARD,D.BAKER . 92 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 83 90.2 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 . 33 35.9 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 . 2 2.2 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 . 15 16.3 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 . 29 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 1 1 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 3 1 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 1 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 3 A D 0 0 146 0, 0.0 2,-0.7 0, 0.0 21,-0.1 0.000 360.0 360.0 360.0-165.5 -3.1 18.2 17.1 2 4 A I E -A 21 0A 19 19,-1.3 19,-1.9 48,-0.1 2,-0.6 -0.762 360.0-165.7 -91.4 111.1 -0.8 15.6 15.6 3 5 A Q E -AB 20 51A 61 48,-1.4 48,-2.4 -2,-0.7 2,-0.6 -0.860 0.7-165.3-101.0 116.2 -1.6 12.1 16.8 4 6 A V E -AB 19 50A 5 15,-2.1 15,-2.1 -2,-0.6 2,-0.6 -0.892 4.5-174.0-105.9 115.8 0.9 9.3 16.1 5 7 A Q E -AB 18 49A 53 44,-3.1 44,-2.5 -2,-0.6 2,-0.5 -0.937 1.2-175.3-112.1 114.9 -0.2 5.7 16.6 6 8 A V E -AB 17 48A 4 11,-3.1 11,-3.0 -2,-0.6 2,-0.5 -0.948 1.2-176.8-112.0 117.8 2.5 3.1 16.2 7 9 A N E -AB 16 47A 21 40,-3.2 40,-2.2 -2,-0.5 2,-0.6 -0.915 1.2-177.5-122.6 108.9 1.4 -0.6 16.4 8 10 A I E -AB 15 46A 4 7,-2.3 7,-2.9 -2,-0.5 2,-0.4 -0.906 4.4-171.5-106.8 117.9 4.0 -3.3 16.2 9 11 A D E +AB 14 45A 83 36,-1.5 36,-0.8 -2,-0.6 35,-0.3 -0.864 15.7 156.4-109.8 143.8 2.8 -7.0 16.2 10 12 A D - 0 0 41 3,-1.4 -2,-0.0 -2,-0.4 4,-0.0 -0.395 63.6 -57.3-168.8 80.2 5.1 -9.9 16.5 11 13 A N S S- 0 0 146 1,-0.2 3,-0.0 -2,-0.0 -2,-0.0 0.901 120.3 -12.1 43.9 102.5 3.9 -13.3 17.8 12 14 A G S S+ 0 0 95 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.651 122.2 90.8 56.5 16.9 2.4 -13.0 21.3 13 15 A K + 0 0 51 2,-0.0 -3,-1.4 0, 0.0 2,-0.5 -0.862 48.9 175.6-146.9 107.2 3.8 -9.5 21.6 14 16 A N E -A 9 0A 97 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.955 9.5-165.4-115.6 125.7 1.9 -6.4 20.6 15 17 A F E -A 8 0A 31 -7,-2.9 -7,-2.3 -2,-0.5 2,-0.5 -0.934 2.2-170.0-112.3 132.6 3.3 -2.9 21.2 16 18 A D E -A 7 0A 81 -2,-0.5 2,-0.5 -9,-0.2 -9,-0.2 -0.918 4.3-173.2-125.9 103.5 1.1 0.2 20.9 17 19 A Y E -A 6 0A 73 -11,-3.0 -11,-3.1 -2,-0.5 2,-0.5 -0.850 1.2-174.8-100.8 126.4 2.9 3.6 21.0 18 20 A T E +A 5 0A 74 -2,-0.5 2,-0.3 -13,-0.2 -13,-0.2 -0.986 8.6 169.6-124.5 124.0 0.9 6.8 21.1 19 21 A Y E -A 4 0A 38 -15,-2.1 -15,-2.1 -2,-0.5 2,-0.4 -0.879 21.8-154.2-128.2 162.3 2.5 10.2 20.9 20 22 A T E +A 3 0A 93 -2,-0.3 2,-0.2 -17,-0.2 -17,-0.2 -0.957 24.1 176.0-139.8 113.1 1.1 13.7 20.5 21 23 A V E -A 2 0A 4 -19,-1.9 -19,-1.3 -2,-0.4 2,-0.1 -0.736 24.7-172.9-118.5 169.6 3.5 16.2 18.9 22 24 A T S S+ 0 0 79 -2,-0.2 -2,-0.0 -21,-0.1 0, 0.0 -0.566 72.2 55.7-158.7 81.0 3.4 19.8 17.8 23 25 A T S S- 0 0 78 -2,-0.1 -2,-0.0 2,-0.1 0, 0.0 0.212 72.6-138.6-176.8 -36.9 6.6 20.8 16.0 24 26 A E S S+ 0 0 121 1,-0.1 4,-0.2 -22,-0.1 -3,-0.0 0.381 107.4 70.4 68.9 -7.5 7.3 18.5 13.0 25 27 A S S >> S+ 0 0 62 2,-0.2 4,-0.7 3,-0.1 3,-0.5 0.786 97.4 40.3-100.1 -50.6 10.6 19.1 14.6 26 28 A E H 3> S+ 0 0 83 1,-0.2 4,-1.1 2,-0.2 5,-0.0 0.449 109.3 67.6 -76.8 1.5 9.9 17.1 17.8 27 29 A L H 3> S+ 0 0 3 2,-0.2 4,-3.8 1,-0.2 -1,-0.2 0.825 93.1 54.0 -83.9 -40.2 8.3 14.8 15.1 28 30 A Q H <> S+ 0 0 56 -3,-0.5 4,-2.4 -4,-0.2 5,-0.2 0.788 107.5 54.3 -62.7 -25.2 11.7 14.1 13.7 29 31 A K H X S+ 0 0 56 -4,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.905 111.7 40.8 -73.6 -44.5 12.5 13.1 17.3 30 32 A V H X S+ 0 0 12 -4,-1.1 4,-2.8 2,-0.2 -2,-0.2 0.918 116.7 51.6 -68.4 -45.4 9.6 10.7 17.5 31 33 A L H >X S+ 0 0 32 -4,-3.8 4,-2.3 2,-0.2 3,-0.6 0.981 112.2 42.9 -54.5 -65.4 10.3 9.5 14.0 32 34 A N H 3X S+ 0 0 50 -4,-2.4 4,-1.4 1,-0.3 -1,-0.2 0.899 115.0 53.7 -47.3 -45.9 14.0 8.8 14.6 33 35 A E H 3X S+ 0 0 71 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.867 108.1 47.3 -59.9 -41.3 13.0 7.2 17.9 34 36 A L H > S- 0 0 79 30,-0.1 4,-2.2 1,-0.1 3,-1.5 -0.979 76.0-118.9-137.4 150.3 -5.6 18.5 6.8 55 57 A K H 3> S+ 0 0 109 -2,-0.3 4,-1.4 1,-0.3 5,-0.1 0.845 115.7 58.1 -55.9 -35.1 -5.5 15.8 4.1 56 58 A K H 3> S+ 0 0 155 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.772 107.9 48.7 -66.6 -23.2 -2.8 17.6 2.3 57 59 A E H <> S+ 0 0 56 -3,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.916 104.5 56.9 -78.2 -46.9 -0.8 17.4 5.5 58 60 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.795 105.7 54.6 -51.9 -31.5 -1.5 13.7 5.9 59 61 A E H X S+ 0 0 76 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.928 103.9 50.8 -71.0 -47.5 0.1 13.3 2.4 60 62 A K H X S+ 0 0 51 -4,-1.2 4,-1.5 1,-0.2 -2,-0.2 0.883 113.9 47.9 -57.9 -36.3 3.3 15.0 3.4 61 63 A F H X S+ 0 0 2 -4,-2.2 4,-3.1 2,-0.2 -1,-0.2 0.858 106.9 54.3 -72.1 -37.6 3.4 12.6 6.4 62 64 A A H X S+ 0 0 7 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.885 107.0 52.4 -64.1 -37.2 2.7 9.6 4.2 63 65 A A H X S+ 0 0 46 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.904 112.0 46.9 -64.1 -39.4 5.6 10.6 2.1 64 66 A I H X S+ 0 0 53 -4,-1.5 4,-1.9 1,-0.2 -2,-0.2 0.952 112.3 47.9 -65.3 -51.4 7.7 10.7 5.3 65 67 A L H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.788 106.0 59.9 -62.8 -27.8 6.5 7.4 6.6 66 68 A I H X S+ 0 0 70 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.952 106.4 45.0 -67.1 -45.7 7.1 5.8 3.3 67 69 A K H X S+ 0 0 155 -4,-1.5 4,-2.8 2,-0.2 5,-0.3 0.865 112.0 54.8 -64.8 -36.0 10.8 6.6 3.3 68 70 A V H X S+ 0 0 20 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.970 112.6 40.4 -60.3 -56.2 11.0 5.4 6.9 69 71 A F H <>S+ 0 0 5 -4,-2.5 5,-2.6 2,-0.2 -2,-0.2 0.852 116.6 51.3 -60.2 -40.0 9.5 2.0 6.2 70 72 A A H ><5S+ 0 0 44 -4,-2.5 3,-2.3 -5,-0.2 -2,-0.2 0.977 109.8 47.3 -63.8 -55.9 11.5 1.7 3.0 71 73 A E H 3<5S+ 0 0 78 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.942 109.7 55.1 -51.9 -49.2 14.8 2.5 4.6 72 74 A L T 3<5S- 0 0 27 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.263 123.9-104.1 -71.6 16.9 14.0 0.0 7.4 73 75 A G T < 5S+ 0 0 27 -3,-2.3 2,-0.6 1,-0.3 -3,-0.2 0.462 77.1 136.3 80.0 -3.0 13.5 -2.7 4.9 74 76 A Y < + 0 0 2 -5,-2.6 -1,-0.3 -6,-0.2 18,-0.2 -0.735 23.1 167.3 -79.0 121.6 9.7 -2.9 4.9 75 77 A N + 0 0 123 16,-1.4 2,-0.6 -2,-0.6 -1,-0.1 0.491 51.7 66.8-120.1 -3.8 8.9 -3.1 1.2 76 78 A D E S-D 91 0A 105 15,-1.1 15,-0.6 2,-0.0 2,-0.4 -0.833 72.7-180.0-117.7 91.7 5.2 -4.0 0.7 77 79 A I E -D 90 0A 46 -2,-0.6 2,-0.5 13,-0.2 13,-0.2 -0.768 24.1-157.7-105.0 138.1 3.4 -0.9 2.0 78 80 A N E -D 89 0A 83 11,-2.9 11,-2.6 -2,-0.4 2,-0.5 -0.927 9.0-167.7-108.4 127.6 -0.3 -0.0 2.3 79 81 A V E +D 88 0A 54 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.985 10.7 178.0-116.9 121.8 -1.1 3.7 2.5 80 82 A T E -D 87 0A 76 7,-1.8 7,-3.2 -2,-0.5 2,-0.5 -0.990 14.9-157.2-128.5 128.8 -4.7 4.4 3.5 81 83 A F E +D 86 0A 72 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.891 10.5 179.3-105.4 136.0 -6.2 7.8 4.0 82 84 A D E > -D 85 0A 121 3,-2.9 3,-2.1 -2,-0.5 2,-0.7 -0.826 66.8 -62.2-133.9 90.1 -9.3 8.1 6.2 83 85 A G T 3 S- 0 0 55 -2,-0.4 -25,-0.1 1,-0.3 -29,-0.0 -0.564 120.6 -15.9 70.8-113.6 -10.2 11.7 6.4 84 86 A D T 3 S+ 0 0 63 -2,-0.7 -32,-3.1 -3,-0.1 2,-0.5 0.307 120.3 95.3-106.1 6.5 -7.3 13.4 8.0 85 87 A T E < -CD 51 82A 37 -3,-2.1 -3,-2.9 -34,-0.3 2,-0.5 -0.867 57.2-162.9-101.3 123.4 -5.8 10.2 9.3 86 88 A V E -CD 50 81A 0 -36,-2.5 -36,-2.3 -2,-0.5 2,-0.6 -0.902 1.3-164.3-106.5 134.2 -3.1 8.5 7.2 87 89 A T E -CD 49 80A 34 -7,-3.2 -7,-1.8 -2,-0.5 2,-0.6 -0.912 6.1-176.6-123.0 105.7 -2.3 4.8 7.9 88 90 A V E -CD 48 79A 0 -40,-2.9 -40,-2.5 -2,-0.6 2,-0.5 -0.893 7.6-178.9-100.7 116.0 0.9 3.4 6.5 89 91 A E E -CD 47 78A 63 -11,-2.6 -11,-2.9 -2,-0.6 2,-0.3 -0.975 4.6-174.8-118.0 127.6 1.3 -0.3 7.2 90 92 A G E -CD 46 77A 0 -44,-2.9 -44,-2.5 -2,-0.5 2,-0.4 -0.858 16.1-149.9-123.4 158.5 4.3 -2.2 6.1 91 93 A Q E CD 45 76A 92 -15,-0.6 -16,-1.4 -2,-0.3 -15,-1.1 -0.967 360.0 360.0-124.1 140.8 5.6 -5.8 6.1 92 94 A L 0 0 104 -48,-2.3 -17,-0.2 -2,-0.4 -1,-0.1 0.909 360.0 360.0 -64.6 360.0 9.3 -6.8 6.3