==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 21-JAN-08 2ZGD . COMPND 2 MOLECULE: 3 REPEAT SYNTHETIC ANKYRIN; . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.A.MCDONOUGH,C.J.SCHOFIELD . 97 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5225.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 64.9 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 . 2 2.1 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 . 6 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 40.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 5.2 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 2 1 2 0 1 0 0 0 0 0 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 5 A H 0 0 88 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-166.4 -1.3 6.4 -0.8 2 6 A H - 0 0 80 1,-0.1 86,-0.1 86,-0.0 2,-0.0 -0.132 360.0 -91.8 -55.7 155.3 0.2 9.9 -0.6 3 7 A H - 0 0 117 85,-0.1 2,-0.5 1,-0.0 -1,-0.1 -0.310 29.3-144.2 -70.8 153.0 -2.0 12.6 1.1 4 8 A H + 0 0 37 80,-0.3 2,-0.2 -3,-0.1 84,-0.1 -0.914 32.0 157.3-122.8 101.9 -4.4 14.7 -0.8 5 9 A H - 0 0 100 -2,-0.5 50,-0.2 50,-0.1 49,-0.1 -0.718 32.7-150.2-118.7 171.2 -4.6 18.3 0.5 6 10 A S + 0 0 24 -2,-0.2 49,-0.1 45,-0.2 48,-0.0 -0.376 69.9 92.4-138.9 57.3 -5.8 21.6 -1.1 7 11 A S 0 0 104 47,-0.1 -1,-0.1 15,-0.0 48,-0.0 0.375 360.0 360.0-124.5 -2.0 -3.9 24.5 0.6 8 12 A G 0 0 125 -3,-0.1 -2,-0.0 0, 0.0 0, 0.0 0.222 360.0 360.0 -73.4 360.0 -1.1 24.5 -2.0 9 ! 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 10 22 A S 0 0 104 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -80.8 -16.7 32.9 -11.2 11 23 A D > - 0 0 101 1,-0.1 4,-1.4 3,-0.1 5,-0.1 0.193 360.0 -77.5 -67.3-169.6 -20.3 31.9 -10.3 12 24 A L H > S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.819 126.6 63.0 -64.0 -31.0 -21.6 30.6 -7.0 13 25 A G H > S+ 0 0 12 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.953 103.2 46.0 -59.0 -52.3 -20.1 27.1 -7.7 14 26 A K H > S+ 0 0 111 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.862 113.3 51.4 -58.0 -37.2 -16.5 28.4 -7.7 15 27 A K H X S+ 0 0 118 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.863 110.0 48.2 -69.7 -37.5 -17.3 30.4 -4.5 16 28 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.888 108.6 54.1 -69.6 -38.7 -18.7 27.3 -2.8 17 29 A L H X S+ 0 0 10 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.940 113.1 44.5 -60.2 -43.6 -15.7 25.2 -3.9 18 30 A E H X S+ 0 0 70 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.907 111.7 50.5 -68.1 -42.5 -13.5 27.9 -2.3 19 31 A A H X>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 4,-0.6 0.916 114.3 45.6 -62.0 -41.6 -15.6 28.2 0.9 20 32 A A H ><5S+ 0 0 0 -4,-2.6 3,-1.0 2,-0.2 -1,-0.2 0.925 111.3 51.3 -67.2 -45.3 -15.5 24.5 1.4 21 33 A R H 3<5S+ 0 0 115 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.878 114.4 46.1 -58.6 -37.4 -11.7 24.2 0.7 22 34 A A H 3<5S- 0 0 44 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.521 108.7-121.9 -87.3 -3.3 -11.2 27.0 3.3 23 35 A G T <<5 + 0 0 22 -3,-1.0 2,-1.2 -4,-0.6 -3,-0.2 0.808 56.7 152.9 69.0 30.7 -13.4 25.5 6.0 24 36 A Q >< - 0 0 69 -5,-2.3 4,-1.9 1,-0.2 3,-0.2 -0.716 19.5-178.8 -97.3 87.8 -15.6 28.7 6.1 25 37 A D H > S+ 0 0 48 -2,-1.2 4,-2.6 1,-0.2 -1,-0.2 0.843 77.0 51.9 -57.2 -43.3 -18.9 27.3 7.4 26 38 A D H > S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 110.1 50.6 -63.5 -39.3 -20.9 30.5 7.3 27 39 A E H > S+ 0 0 70 -3,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.896 110.6 50.1 -61.0 -42.9 -19.8 31.2 3.7 28 40 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.920 109.7 50.0 -63.2 -44.7 -20.9 27.7 2.8 29 41 A R H X S+ 0 0 111 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.966 114.5 44.2 -57.6 -54.3 -24.3 28.1 4.5 30 42 A I H X S+ 0 0 108 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.910 113.5 50.0 -56.8 -49.8 -25.0 31.4 2.7 31 43 A L H <>S+ 0 0 21 -4,-2.6 5,-2.5 1,-0.2 -1,-0.2 0.894 111.9 46.3 -61.1 -42.6 -23.8 30.2 -0.7 32 44 A M H ><5S+ 0 0 36 -4,-2.4 3,-2.0 1,-0.2 -1,-0.2 0.912 109.2 55.5 -68.0 -39.3 -25.9 27.1 -0.7 33 45 A A H 3<5S+ 0 0 85 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.898 105.8 54.2 -57.2 -38.0 -28.9 29.1 0.5 34 46 A N T 3<5S- 0 0 112 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.182 131.5 -90.4 -84.8 20.0 -28.4 31.2 -2.6 35 47 A G T < 5 + 0 0 60 -3,-2.0 -3,-0.2 1,-0.2 -2,-0.1 0.558 65.9 161.9 89.3 7.5 -28.4 28.3 -5.0 36 48 A A < - 0 0 9 -5,-2.5 2,-0.6 -6,-0.1 -1,-0.2 -0.406 45.3-115.8 -61.3 137.0 -24.7 27.3 -5.1 37 49 A D > - 0 0 95 1,-0.2 3,-2.5 2,-0.1 -1,-0.1 -0.666 16.7-157.4 -82.1 114.5 -24.6 23.8 -6.5 38 50 A V T 3 S+ 0 0 28 -2,-0.6 11,-0.4 1,-0.3 -1,-0.2 0.678 96.2 61.0 -63.7 -11.6 -23.2 21.2 -4.0 39 51 A A T 3 S+ 0 0 57 8,-0.1 -1,-0.3 9,-0.1 -2,-0.1 0.347 76.1 131.8 -93.6 4.5 -22.4 19.1 -7.1 40 52 A A < - 0 0 15 -3,-2.5 2,-0.4 1,-0.0 -4,-0.0 -0.219 41.6-157.1 -55.2 148.9 -20.1 21.8 -8.5 41 53 A K - 0 0 90 6,-0.2 6,-0.2 7,-0.1 2,-0.1 -0.983 8.5-147.7-134.1 144.7 -16.7 20.4 -9.6 42 54 A D > - 0 0 55 4,-1.9 3,-2.0 -2,-0.4 -28,-0.0 -0.221 51.7 -72.6 -92.4-169.0 -13.3 21.9 -10.1 43 55 A K T 3 S+ 0 0 121 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.897 133.6 49.9 -51.2 -49.3 -10.6 20.9 -12.7 44 56 A N T 3 S- 0 0 89 1,-0.1 32,-2.3 2,-0.1 33,-0.3 0.230 121.1-105.7 -78.5 16.2 -9.8 17.6 -10.9 45 57 A G < + 0 0 12 -3,-2.0 2,-0.3 1,-0.2 -2,-0.1 0.687 69.5 155.3 68.5 15.7 -13.5 16.7 -10.7 46 58 A S - 0 0 2 29,-0.1 -4,-1.9 4,-0.1 -1,-0.2 -0.622 30.2-152.2 -79.5 133.7 -13.4 17.6 -6.9 47 59 A T > - 0 0 10 -2,-0.3 4,-2.1 -6,-0.2 3,-0.2 -0.434 36.7 -96.6 -93.8 172.0 -16.8 18.6 -5.4 48 60 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.885 128.0 57.8 -59.1 -32.3 -17.1 20.9 -2.4 49 61 A L H > S+ 0 0 2 -11,-0.4 4,-2.2 1,-0.2 5,-0.2 0.908 106.0 49.5 -63.3 -40.1 -17.3 17.8 -0.3 50 62 A H H > S+ 0 0 0 -3,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.920 110.8 47.6 -64.4 -45.8 -13.9 16.6 -1.6 51 63 A L H X S+ 0 0 8 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.900 112.5 49.0 -64.3 -39.3 -12.1 20.0 -1.0 52 64 A A H <>S+ 0 0 0 -4,-2.2 5,-2.6 -5,-0.2 3,-0.2 0.936 115.0 46.6 -63.2 -44.1 -13.5 20.2 2.6 53 65 A A H ><5S+ 0 0 1 -4,-2.2 3,-1.7 -5,-0.2 -2,-0.2 0.912 105.9 57.8 -64.6 -43.6 -12.4 16.6 3.1 54 66 A R H 3<5S+ 0 0 49 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.849 114.8 38.3 -56.7 -32.3 -8.9 17.2 1.6 55 67 A N T 3<5S- 0 0 28 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.191 113.7-114.8-105.6 15.2 -8.3 19.9 4.2 56 68 A G T < 5 + 0 0 24 -3,-1.7 2,-1.4 1,-0.2 -3,-0.2 0.747 53.8 161.2 62.1 30.0 -10.0 18.2 7.1 57 69 A H >< + 0 0 51 -5,-2.6 4,-2.2 1,-0.2 -1,-0.2 -0.636 11.3 178.1 -87.5 88.1 -12.9 20.6 7.6 58 70 A L H > S+ 0 0 45 -2,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.864 75.3 51.9 -57.0 -45.8 -15.4 18.5 9.6 59 71 A E H > S+ 0 0 109 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.908 110.6 47.6 -61.0 -46.7 -18.0 21.2 10.1 60 72 A V H > S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.920 109.6 54.4 -62.5 -41.4 -18.2 22.0 6.3 61 73 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.942 109.2 48.1 -58.3 -45.1 -18.4 18.3 5.6 62 74 A K H X S+ 0 0 84 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.913 111.9 49.4 -62.4 -41.3 -21.4 18.0 7.9 63 75 A L H X S+ 0 0 31 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.916 111.2 48.8 -64.4 -42.9 -23.2 21.0 6.4 64 76 A L H <>S+ 0 0 0 -4,-2.8 5,-2.2 2,-0.2 3,-0.2 0.929 111.9 48.9 -63.0 -45.4 -22.7 19.8 2.8 65 77 A L H ><5S+ 0 0 48 -4,-2.4 3,-1.7 -5,-0.2 -1,-0.2 0.914 110.8 50.4 -61.6 -41.7 -24.0 16.4 3.7 66 78 A E H 3<5S+ 0 0 143 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.793 105.9 56.6 -68.2 -24.8 -27.0 17.9 5.4 67 79 A A T 3<5S- 0 0 51 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.429 129.1 -97.4 -84.7 1.2 -27.7 20.0 2.3 68 80 A G T < 5 + 0 0 57 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.2 0.713 61.8 165.7 95.5 20.7 -27.8 16.8 0.3 69 81 A A < - 0 0 14 -5,-2.2 2,-0.8 -6,-0.1 -1,-0.2 -0.444 48.9-103.6 -69.9 145.0 -24.3 16.5 -1.2 70 82 A D > - 0 0 91 1,-0.2 3,-1.8 -2,-0.1 -1,-0.1 -0.585 29.3-161.8 -70.5 106.6 -23.6 13.0 -2.7 71 83 A V T 3 S+ 0 0 47 -2,-0.8 10,-0.5 1,-0.3 11,-0.4 0.774 89.1 50.8 -63.4 -21.7 -21.4 11.4 -0.1 72 84 A X T 3 S+ 0 0 116 8,-0.1 -1,-0.3 9,-0.1 -2,-0.1 0.332 75.9 136.0-100.1 8.2 -20.2 8.9 -2.7 73 85 A A < - 0 0 19 -3,-1.8 2,-0.4 1,-0.1 8,-0.3 -0.259 45.3-142.5 -55.5 140.9 -19.2 11.4 -5.5 74 86 A Q - 0 0 131 6,-0.1 6,-0.2 7,-0.1 -1,-0.1 -0.880 3.2-141.4-110.8 139.7 -15.9 10.4 -7.0 75 87 A D > - 0 0 12 4,-2.4 3,-2.2 -2,-0.4 -30,-0.2 -0.156 47.6 -79.7 -83.3-173.3 -13.2 12.8 -8.2 76 88 A K T 3 S+ 0 0 96 -32,-2.3 -31,-0.1 1,-0.3 -1,-0.1 0.696 132.6 57.1 -62.1 -17.8 -11.2 12.2 -11.4 77 89 A F T 3 S- 0 0 93 -33,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.427 119.8-108.7 -92.3 -0.1 -9.0 9.8 -9.5 78 90 A G S < S+ 0 0 31 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.664 74.2 139.6 82.2 16.6 -12.0 7.6 -8.5 79 91 A K - 0 0 62 4,-0.1 -4,-2.4 3,-0.0 -1,-0.3 -0.774 39.8-154.9-102.8 141.4 -11.8 8.8 -4.9 80 92 A T > - 0 0 18 -2,-0.4 4,-2.1 -6,-0.2 -6,-0.1 -0.506 40.9 -98.0 -96.7 171.2 -14.7 9.7 -2.6 81 93 A A H > S+ 0 0 0 -10,-0.5 4,-2.4 -8,-0.3 5,-0.2 0.875 127.1 54.4 -58.0 -36.9 -14.3 12.0 0.4 82 94 A F H > S+ 0 0 79 -11,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.934 104.9 51.4 -64.5 -46.7 -14.0 8.9 2.6 83 95 A D H > S+ 0 0 52 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.920 109.7 51.7 -56.4 -41.1 -11.1 7.6 0.5 84 96 A I H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 -80,-0.3 0.938 107.4 51.1 -60.6 -47.6 -9.5 11.0 0.9 85 97 A S H X>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-0.7 0.833 111.6 49.1 -60.1 -34.8 -9.8 10.9 4.6 86 98 A I H ><5S+ 0 0 80 -4,-2.2 3,-0.7 3,-0.2 -2,-0.2 0.949 111.4 47.5 -69.9 -48.6 -8.3 7.4 4.6 87 99 A D H 3<5S+ 0 0 25 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.887 116.0 45.5 -57.9 -39.6 -5.3 8.5 2.4 88 100 A N H 3<5S- 0 0 16 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.597 110.0-123.0 -81.2 -11.7 -4.7 11.5 4.6 89 101 A G T <<5 + 0 0 64 -4,-0.7 2,-0.9 -3,-0.7 -3,-0.2 0.848 58.9 147.3 74.8 33.3 -5.1 9.6 7.8 90 102 A N >< + 0 0 42 -5,-2.5 4,-2.1 1,-0.2 3,-0.2 -0.782 17.0 173.1-106.1 91.5 -7.9 11.7 9.3 91 103 A E H > S+ 0 0 95 -2,-0.9 4,-2.4 1,-0.2 5,-0.2 0.784 76.0 63.1 -66.7 -29.2 -9.9 9.3 11.3 92 104 A D H > S+ 0 0 101 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.933 110.2 41.1 -60.3 -42.8 -12.1 12.1 12.8 93 105 A L H > S+ 0 0 0 -3,-0.2 4,-1.8 2,-0.2 3,-0.3 0.909 111.7 54.0 -70.1 -45.8 -13.3 12.7 9.2 94 106 A A H X S+ 0 0 3 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.885 105.0 55.4 -58.1 -41.3 -13.6 9.1 8.2 95 107 A E H < S+ 0 0 105 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.873 107.7 49.9 -61.4 -34.6 -15.8 8.4 11.2 96 108 A I H < S+ 0 0 52 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.861 115.2 42.0 -71.7 -34.1 -18.1 11.2 9.9 97 109 A L H < 0 0 16 -4,-1.8 -2,-0.2 -16,-0.1 -1,-0.2 0.554 360.0 360.0 -90.6 -5.2 -18.3 9.8 6.4 98 110 A Q < 0 0 180 -4,-1.3 -3,-0.1 -5,-0.2 -4,-0.0 -0.241 360.0 360.0 -50.3 360.0 -18.6 6.2 7.6