==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 25-FEB-05 1YYJ . COMPND 2 MOLECULE: REDESIGNED APOCYTOCHROME B562; . SOURCE 2 SYNTHETIC: YES; . AUTHOR H.FENG,J.TAKEI,R.LIPSITZ,N.TJANDRA,Y.BAI,BERKELEY . 104 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 84.6 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 . 3 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 68.3 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 1 1 0 1 1 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 A > 0 0 108 0, 0.0 4,-0.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 35.2 12.5 4.4 11.4 2 2 A D H > + 0 0 116 3,-0.2 4,-1.3 2,-0.1 5,-0.1 0.647 360.0 48.9 -87.3 -15.7 8.9 3.1 11.0 3 3 A L H > S+ 0 0 68 2,-0.2 4,-1.8 3,-0.1 5,-0.1 0.908 113.4 41.6 -88.9 -50.1 8.3 5.5 8.0 4 4 A E H > S+ 0 0 155 1,-0.2 4,-1.4 2,-0.2 -2,-0.1 0.826 119.2 51.3 -65.8 -26.3 11.5 4.6 6.0 5 5 A D H X S+ 0 0 76 -4,-0.6 4,-2.9 2,-0.2 -1,-0.2 0.921 101.1 57.7 -76.9 -45.1 10.7 1.1 7.0 6 6 A N H X S+ 0 0 5 -4,-1.3 4,-4.1 2,-0.2 5,-0.4 0.951 104.6 54.5 -52.3 -46.8 7.1 1.1 5.8 7 7 A W H X S+ 0 0 120 -4,-1.8 4,-3.1 1,-0.3 5,-0.2 0.976 111.4 42.4 -51.7 -57.8 8.3 2.0 2.3 8 8 A E H X S+ 0 0 126 -4,-1.4 4,-4.8 1,-0.2 -1,-0.3 0.865 115.4 54.5 -58.5 -29.5 10.6 -1.0 2.2 9 9 A T H X S+ 0 0 19 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.988 108.2 44.3 -69.0 -55.4 7.7 -2.9 3.8 10 10 A L H X S+ 0 0 40 -4,-4.1 4,-1.7 2,-0.2 -2,-0.2 0.937 122.8 42.4 -53.7 -40.8 5.2 -1.9 1.1 11 11 A N H X S+ 0 0 87 -4,-3.1 4,-1.4 -5,-0.4 3,-0.3 0.991 115.3 45.2 -68.2 -60.9 8.0 -2.8 -1.3 12 12 A D H X S+ 0 0 59 -4,-4.8 4,-1.2 -5,-0.2 -1,-0.2 0.705 109.8 62.0 -58.6 -13.6 9.3 -5.9 0.4 13 13 A N H X S+ 0 0 1 -4,-2.2 4,-1.1 -5,-0.3 3,-0.3 0.966 99.6 49.5 -75.7 -54.7 5.6 -6.9 0.7 14 14 A L H X S+ 0 0 4 -4,-1.7 4,-1.4 -3,-0.3 5,-0.2 0.800 107.8 56.7 -56.4 -28.6 4.9 -7.0 -3.1 15 15 A K H X S+ 0 0 108 -4,-1.4 4,-1.9 1,-0.2 -1,-0.2 0.938 99.9 56.1 -72.0 -42.7 8.0 -9.2 -3.5 16 16 A V H < S+ 0 0 43 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.812 106.8 55.6 -59.3 -24.6 6.7 -11.8 -1.1 17 17 A I H >X S+ 0 0 1 -4,-1.1 3,-3.5 2,-0.2 4,-0.9 0.990 108.1 40.3 -70.9 -72.2 3.6 -12.0 -3.3 18 18 A E H 3< S+ 0 0 70 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.833 129.3 37.6 -46.6 -28.3 5.1 -12.8 -6.8 19 19 A K T 3< S+ 0 0 131 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.396 90.7 95.1-103.7 2.0 7.4 -15.1 -4.7 20 20 A A T <4 - 0 0 0 -3,-3.5 5,-0.2 -5,-0.2 -2,-0.2 0.962 56.8-177.1 -57.1 -47.5 4.6 -16.2 -2.3 21 21 A D < + 0 0 134 -4,-0.9 2,-0.3 -3,-0.1 -1,-0.2 0.341 63.0 59.1 67.1 -13.5 4.1 -19.2 -4.5 22 22 A N S > S- 0 0 84 -5,-0.2 4,-1.1 1,-0.1 3,-0.4 -1.000 85.4-123.5-146.2 146.4 1.2 -20.1 -2.1 23 23 A A H > S+ 0 0 27 -2,-0.3 4,-1.8 1,-0.2 5,-0.2 0.770 108.2 66.9 -58.6 -24.1 -2.0 -18.3 -0.9 24 24 A A H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.970 102.9 41.8 -64.3 -51.3 -0.8 -18.6 2.7 25 25 A Q H > S+ 0 0 85 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.735 108.2 64.6 -69.3 -18.3 2.2 -16.2 2.2 26 26 A V H X S+ 0 0 0 -4,-1.1 4,-3.1 2,-0.2 5,-0.5 0.969 103.8 43.3 -71.2 -49.0 -0.1 -13.9 0.1 27 27 A K H X S+ 0 0 99 -4,-1.8 4,-3.8 52,-0.3 5,-0.3 0.991 116.7 48.0 -56.5 -55.3 -2.4 -13.1 3.1 28 28 A D H X S+ 0 0 94 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.886 114.5 48.4 -51.1 -40.1 0.6 -12.7 5.2 29 29 A A H >X S+ 0 0 2 -4,-2.1 4,-1.4 2,-0.2 3,-0.8 0.997 118.8 35.0 -67.0 -63.3 2.1 -10.5 2.5 30 30 A L H 3X S+ 0 0 2 -4,-3.1 4,-2.0 1,-0.2 5,-0.5 0.809 110.3 67.7 -63.0 -24.5 -0.9 -8.2 1.9 31 31 A T H 3X S+ 0 0 71 -4,-3.8 4,-0.8 -5,-0.5 -1,-0.2 0.925 103.1 44.2 -61.2 -39.7 -1.6 -8.4 5.6 32 32 A K H < S+ 0 0 81 -4,-1.2 3,-1.0 1,-0.2 -2,-0.2 0.925 105.7 55.5 -83.2 -47.9 0.2 3.3 9.6 40 40 A A H >< S+ 0 0 4 -4,-4.2 3,-2.2 1,-0.2 -2,-0.2 0.673 85.8 90.1 -60.0 -9.8 1.7 5.3 6.7 41 41 A Q T 3< S+ 0 0 47 -4,-0.8 2,-0.8 1,-0.3 -1,-0.2 0.977 88.1 45.1 -50.8 -57.1 -1.6 7.2 6.7 42 42 A K T < S+ 0 0 144 -3,-1.0 -1,-0.3 -4,-0.4 2,-0.3 0.061 90.6 142.8 -74.3 32.2 -0.1 9.7 9.2 43 43 A A < + 0 0 4 -3,-2.2 -3,-0.1 -2,-0.8 -40,-0.0 -0.558 12.3 151.6 -77.3 137.9 3.0 9.7 7.0 44 44 A T > + 0 0 63 -2,-0.3 3,-1.3 3,-0.1 5,-0.1 -0.004 5.3 151.3-156.9 40.1 4.8 13.0 6.6 45 45 A P T 3 S+ 0 0 71 0, 0.0 -41,-0.0 0, 0.0 -2,-0.0 0.797 86.5 36.9 -45.3 -36.0 8.5 12.4 6.0 46 46 A P T 3 S- 0 0 52 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 0.586 119.7-110.9 -95.1 -12.9 8.8 15.7 4.0 47 47 A K X - 0 0 122 -3,-1.3 3,-1.0 1,-0.1 -3,-0.1 0.780 14.9-143.5 82.9 105.9 6.4 17.6 6.3 48 48 A L T 3 S+ 0 0 45 1,-0.3 3,-0.5 2,-0.1 -1,-0.1 0.472 97.4 74.1 -79.6 4.4 3.0 18.5 4.7 49 49 A E T 3 S+ 0 0 191 1,-0.2 -1,-0.3 -5,-0.1 -2,-0.1 0.147 96.0 50.8 -98.6 18.8 3.2 21.7 6.7 50 50 A D S < S+ 0 0 115 -3,-1.0 2,-0.2 2,-0.1 -1,-0.2 -0.110 113.4 23.3-147.0 42.6 5.9 23.0 4.3 51 51 A K S S- 0 0 96 -3,-0.5 -3,-0.1 0, 0.0 -4,-0.0 -0.774 113.1 -9.0-171.3-143.1 4.5 22.5 0.8 52 52 A S - 0 0 77 -2,-0.2 -2,-0.1 1,-0.2 0, 0.0 -0.634 50.5-175.7 -76.7 116.3 1.1 22.2 -0.9 53 53 A P - 0 0 90 0, 0.0 5,-0.3 0, 0.0 2,-0.3 0.590 19.0-160.4 -85.8 -12.3 -1.6 21.9 1.9 54 54 A D - 0 0 69 1,-0.1 3,-0.0 3,-0.1 0, 0.0 -0.471 23.0-110.7 65.9-126.7 -4.4 21.3 -0.6 55 55 A S S S+ 0 0 92 -2,-0.3 2,-5.2 0, 0.0 -1,-0.1 0.334 82.4 107.1-170.4 -37.4 -7.7 22.1 1.2 56 56 A P S >> S- 0 0 48 0, 0.0 3,-2.9 0, 0.0 4,-0.7 -0.041 108.4 -88.4 -54.0 48.6 -9.9 19.0 1.8 57 57 A E T 34 S- 0 0 150 -2,-5.2 -3,-0.1 1,-0.3 0, 0.0 0.861 73.4 -74.5 45.6 29.7 -9.0 19.2 5.5 58 58 A M T >> S+ 0 0 111 -5,-0.3 3,-3.3 1,-0.1 4,-1.2 0.404 112.5 125.2 63.7 -6.6 -6.2 17.0 4.3 59 59 A K H <> + 0 0 111 -3,-2.9 4,-2.8 1,-0.3 5,-0.2 0.884 65.4 62.0 -48.4 -39.2 -8.9 14.3 4.1 60 60 A D H 3X S+ 0 0 90 -4,-0.7 4,-1.1 1,-0.2 -1,-0.3 0.790 100.2 56.6 -61.4 -21.3 -8.0 13.9 0.5 61 61 A F H <> S+ 0 0 15 -3,-3.3 4,-1.1 -5,-0.2 3,-0.3 0.970 111.3 37.7 -74.9 -54.4 -4.6 12.8 1.9 62 62 A R H X S+ 0 0 80 -4,-1.2 4,-4.7 1,-0.2 5,-0.3 0.884 110.7 63.6 -65.4 -33.8 -5.8 10.0 4.1 63 63 A H H X S+ 0 0 79 -4,-2.8 4,-4.5 -5,-0.3 5,-0.5 0.920 98.8 53.7 -58.2 -38.9 -8.4 9.1 1.4 64 64 A G H X S+ 0 0 30 -4,-1.1 4,-1.3 -3,-0.3 -1,-0.3 0.896 116.1 39.3 -64.8 -31.8 -5.5 8.3 -0.9 65 65 A F H X S+ 0 0 9 -4,-1.1 4,-2.0 -3,-0.3 -2,-0.2 0.892 121.8 42.6 -82.4 -39.3 -4.2 5.9 1.8 66 66 A D H X S+ 0 0 97 -4,-4.7 4,-0.7 2,-0.2 -3,-0.2 0.958 114.4 50.5 -70.4 -47.0 -7.7 4.7 2.7 67 67 A I H >X S+ 0 0 97 -4,-4.5 3,-1.6 -5,-0.3 4,-1.1 0.938 108.4 54.5 -55.4 -42.6 -8.7 4.5 -0.9 68 68 A L H >X S+ 0 0 28 -4,-1.3 4,-2.3 -5,-0.5 3,-0.7 0.949 101.5 56.5 -57.4 -46.2 -5.5 2.5 -1.4 69 69 A V H 3X S+ 0 0 17 -4,-2.0 4,-1.0 1,-0.2 -1,-0.3 0.694 99.6 66.3 -60.0 -12.9 -6.6 0.1 1.3 70 70 A G H + 0 0 111 -4,-2.8 4,-1.7 -5,-0.2 5,-0.1 -0.680 360.0 152.8 -98.6 84.2 -6.3 -16.8 -6.0 83 84 A V H > S+ 0 0 21 -2,-1.2 4,-5.0 2,-0.2 5,-0.4 0.983 71.9 47.2 -75.3 -63.9 -2.5 -16.3 -6.0 84 85 A K H > S+ 0 0 165 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.893 116.1 49.1 -47.9 -37.3 -1.9 -15.7 -9.7 85 86 A E H > S+ 0 0 109 2,-0.2 4,-2.0 3,-0.2 -1,-0.3 0.947 117.4 39.8 -68.4 -44.2 -4.8 -13.2 -9.5 86 87 A A H X S+ 0 0 3 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.954 117.1 49.7 -68.5 -47.0 -3.2 -11.6 -6.4 87 88 A Q H X S+ 0 0 65 -4,-5.0 4,-1.2 2,-0.2 5,-0.2 0.968 111.7 47.7 -56.3 -54.1 0.3 -11.8 -7.9 88 89 A A H >X S+ 0 0 51 -4,-2.9 4,-0.9 -5,-0.4 3,-0.7 0.934 110.1 53.1 -56.2 -41.6 -0.8 -10.3 -11.2 89 90 A A H >X S+ 0 0 24 -4,-2.0 4,-2.6 -5,-0.3 3,-1.5 0.917 95.5 70.1 -61.2 -35.8 -2.6 -7.6 -9.2 90 91 A A H 3X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.3 -1,-0.2 0.924 95.6 52.5 -47.5 -43.7 0.7 -7.0 -7.4 91 92 A E H X S+ 0 0 168 -4,-1.0 4,-1.1 -3,-0.2 3,-0.6 0.975 111.9 44.4 -65.5 -51.2 3.6 5.3 -9.5 99 100 A A H 3X S+ 0 0 62 -4,-2.2 4,-0.9 1,-0.3 -2,-0.2 0.791 108.3 61.3 -64.4 -21.7 0.3 7.1 -9.0 100 101 A Y H 3X S+ 0 0 37 -4,-2.8 4,-3.8 -5,-0.3 3,-0.5 0.882 95.9 58.8 -72.9 -32.9 1.3 7.5 -5.4 101 102 A N H << S+ 0 0 93 -4,-1.5 -1,-0.2 -3,-0.6 -2,-0.2 0.881 97.9 59.0 -64.1 -30.5 4.3 9.6 -6.6 102 103 A Q H >< S+ 0 0 136 -4,-1.1 3,-0.6 2,-0.2 -1,-0.3 0.879 110.9 42.9 -65.4 -27.2 1.7 11.9 -8.2 103 104 A K H 3< S+ 0 0 42 -4,-0.9 -2,-0.3 -3,-0.5 -1,-0.2 0.937 119.4 41.1 -79.3 -47.3 0.5 12.1 -4.5 104 105 A Y T 3< 0 0 66 -4,-3.8 -1,-0.2 -5,-0.1 -2,-0.2 0.041 360.0 360.0 -86.2 30.9 4.2 12.5 -3.4 105 106 A G < 0 0 103 -3,-0.6 -3,-0.2 -5,-0.2 -4,-0.0 -0.422 360.0 360.0-153.0 360.0 4.8 14.8 -6.4