==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 30-NOV-04 1Y47 . COMPND 2 MOLECULE: DUEFERRI (DF2); . SOURCE 2 SYNTHETIC: YES; . AUTHOR S.J.LAHR,D.E.ENGEL,S.E.STAYROOK,O.MAGLIO,B.NORTH,S.GEREMIA, . 92 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7995.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 82 89.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 75.0 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+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 2 0 0 0 0 2 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 D > 0 0 120 0, 0.0 4,-1.1 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0-150.0 9.5 12.3 -7.7 2 2 A Y H >> + 0 0 190 1,-0.2 4,-2.3 2,-0.2 3,-0.8 0.932 360.0 62.6 -55.9 -51.2 8.9 9.0 -5.8 3 3 A L H 3> S+ 0 0 50 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.846 101.7 53.5 -42.5 -44.5 6.6 10.6 -3.2 4 4 A R H 3> S+ 0 0 132 -3,-0.4 4,-1.5 1,-0.2 -1,-0.3 0.861 114.2 37.4 -65.1 -39.7 4.2 11.4 -6.0 5 5 A E H S+ 0 0 32 -4,-0.8 4,-0.8 -5,-0.2 5,-0.7 0.820 109.5 49.0 -80.4 -34.6 -12.5 -5.8 -1.9 21 21 A S H <5S+ 0 0 35 -4,-1.5 4,-0.5 3,-0.2 -2,-0.2 0.883 105.7 57.6 -72.4 -40.4 -13.8 -5.0 1.7 22 22 A E H <5S+ 0 0 145 -4,-2.3 -2,-0.2 2,-0.1 -1,-0.2 0.974 122.9 25.2 -51.2 -56.6 -17.3 -4.4 0.5 23 23 A R H <5S+ 0 0 166 -4,-1.2 -2,-0.2 -5,-0.2 -3,-0.1 0.981 124.2 40.7 -73.5 -86.2 -17.3 -7.9 -1.0 24 24 A V T <5S- 0 0 104 -4,-0.8 -3,-0.2 -5,-0.2 -2,-0.1 0.822 84.3-156.4 -31.4 -56.1 -14.9 -10.3 0.7 25 25 A G < + 0 0 45 -5,-0.7 -1,-0.1 -4,-0.5 -4,-0.1 0.847 32.0 154.1 78.4 33.9 -15.8 -8.9 4.1 26 26 A D >> - 0 0 81 -6,-0.2 3,-2.7 1,-0.1 4,-0.7 -0.873 40.6-144.7 -96.1 114.3 -12.7 -9.8 6.1 27 27 A P H >> S+ 0 0 104 0, 0.0 4,-1.4 0, 0.0 3,-0.7 0.782 99.6 63.7 -47.7 -32.7 -12.5 -7.3 8.9 28 28 A V H 3> S+ 0 0 71 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.784 93.6 63.4 -64.4 -25.4 -8.7 -7.3 8.6 29 29 A L H <> S+ 0 0 27 -3,-2.7 4,-1.0 1,-0.2 -1,-0.3 0.854 103.6 46.9 -65.3 -35.2 -9.3 -5.9 5.1 30 30 A A H X S+ 0 0 73 -4,-1.2 4,-2.3 2,-0.2 3,-0.8 0.973 102.4 53.8 -71.6 -58.0 -3.5 2.0 7.7 36 36 A E H 3X S+ 0 0 27 -4,-2.1 4,-1.6 1,-0.3 -1,-0.2 0.838 106.9 58.7 -46.1 -34.5 -3.2 3.0 4.1 37 37 A E H 3X S+ 0 0 72 -4,-1.5 4,-1.5 1,-0.2 -1,-0.3 0.933 107.0 43.3 -61.9 -48.8 -5.0 6.1 5.2 38 38 A K H < S+ 0 0 159 -4,-2.9 3,-1.6 1,-0.2 -1,-0.2 0.899 109.4 55.4 -62.6 -37.4 2.6 10.6 6.8 43 43 A L H >< S+ 0 0 37 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.887 96.6 69.7 -58.5 -35.4 3.4 10.8 3.1 44 44 A E T 3< S+ 0 0 115 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.266 89.5 63.4 -67.3 12.6 2.0 14.3 3.4 45 45 A T T < 0 0 118 -3,-1.6 -1,-0.3 0, 0.0 -2,-0.1 0.062 360.0 360.0-127.2 25.6 4.9 15.5 5.5 46 46 A I < 0 0 161 -3,-1.2 -3,-0.0 -43,-0.0 0, 0.0 -0.704 360.0 360.0-113.8 360.0 7.8 15.1 3.1 47 !* 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 48 1 B D > 0 0 125 0, 0.0 4,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-135.7 29.3 15.2 17.3 49 2 B Y H > + 0 0 198 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.660 360.0 71.2 -88.5 -18.5 29.8 11.8 18.9 50 3 B L H > S+ 0 0 26 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.920 95.8 56.4 -60.1 -40.4 27.1 12.5 21.4 51 4 B R H > S+ 0 0 149 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.905 107.5 43.8 -57.3 -48.5 24.7 12.2 18.4 52 5 B E H X S+ 0 0 119 -4,-0.7 4,-2.6 1,-0.2 -1,-0.2 0.845 111.6 57.8 -67.7 -31.0 25.8 8.7 17.5 53 6 B L H X S+ 0 0 76 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.911 105.5 46.7 -65.6 -44.4 25.7 7.8 21.2 54 7 B Y H X S+ 0 0 70 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.895 112.0 53.7 -65.2 -37.7 22.0 8.7 21.6 55 8 B K H X S+ 0 0 131 -4,-1.7 4,-2.1 -5,-0.2 5,-0.2 0.968 110.8 44.1 -59.7 -54.4 21.3 6.8 18.4 56 9 B L H X S+ 0 0 104 -4,-2.6 4,-2.6 1,-0.3 3,-0.2 0.932 113.7 49.1 -57.7 -48.6 23.0 3.6 19.7 57 10 B E H X S+ 0 0 35 -4,-2.6 4,-2.0 1,-0.2 -1,-0.3 0.836 110.4 56.0 -58.8 -29.3 21.4 3.9 23.1 58 11 B Q H X S+ 0 0 131 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.868 108.3 43.4 -70.8 -39.7 18.2 4.4 21.1 59 12 B Q H X S+ 0 0 104 -4,-2.1 4,-3.5 -3,-0.2 5,-0.4 0.829 109.4 60.6 -75.4 -29.7 18.6 1.2 19.2 60 13 B A H X S+ 0 0 12 -4,-2.6 4,-2.4 -5,-0.2 5,-0.4 0.943 104.6 46.4 -60.6 -48.9 19.5 -0.4 22.5 61 14 B M H X S+ 0 0 35 -4,-2.0 4,-3.7 3,-0.2 -1,-0.2 0.969 117.4 48.7 -54.3 -51.9 16.1 0.5 24.0 62 15 B K H X S+ 0 0 111 -4,-1.8 4,-1.1 2,-0.2 5,-0.2 0.963 113.4 40.0 -50.2 -72.8 14.7 -0.9 20.7 63 16 B L H X S+ 0 0 89 -4,-3.5 4,-1.0 1,-0.2 3,-0.2 0.833 123.0 43.4 -51.6 -37.5 16.5 -4.2 20.3 64 17 B Y H X S+ 0 0 72 -4,-2.4 4,-1.2 -5,-0.4 3,-0.4 0.921 102.8 63.8 -75.5 -45.9 16.1 -4.9 24.0 65 18 B R H < S+ 0 0 136 -4,-3.7 -1,-0.2 -5,-0.4 -2,-0.2 0.724 118.7 28.6 -52.7 -20.8 12.5 -3.7 24.4 66 19 B E H X S+ 0 0 51 -4,-1.1 4,-1.2 -3,-0.2 -1,-0.3 0.549 105.5 67.7-118.5 -11.7 11.6 -6.6 22.1 67 20 B A H X>S+ 0 0 37 -4,-1.0 4,-0.7 -3,-0.4 5,-0.6 0.599 105.6 54.8 -76.7 -9.7 14.2 -9.2 22.7 68 21 B S H <5S+ 0 0 44 -4,-1.2 -1,-0.2 3,-0.2 -2,-0.2 0.719 95.4 62.0 -89.2 -30.0 12.3 -9.1 25.9 69 22 B E H 45S+ 0 0 132 -5,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.881 119.9 26.4 -63.3 -37.7 9.0 -9.7 24.1 70 23 B R H <5S+ 0 0 178 -4,-1.2 -2,-0.2 3,-0.0 -3,-0.1 0.919 131.0 28.6 -87.4 -86.2 10.4 -13.1 23.0 71 24 B V T <5S- 0 0 110 -4,-0.7 -3,-0.2 1,-0.1 -2,-0.1 0.799 79.6-165.7 -49.1 -36.0 13.1 -14.5 25.3 72 25 B G < + 0 0 45 -5,-0.6 -4,-0.1 1,-0.2 -1,-0.1 0.681 20.6 165.5 54.1 22.7 11.5 -12.7 28.3 73 26 B D >> - 0 0 71 -6,-0.3 4,-0.8 1,-0.1 3,-0.7 -0.514 45.0-126.5 -70.9 132.4 14.6 -13.3 30.5 74 27 B P H 3> S+ 0 0 103 0, 0.0 4,-0.7 0, 0.0 -1,-0.1 0.644 106.0 63.7 -54.4 -14.3 14.5 -11.1 33.6 75 28 B V H >> S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 3,-1.1 0.945 90.6 62.0 -75.4 -49.8 18.0 -9.8 32.7 76 29 B L H <> S+ 0 0 28 -3,-0.7 4,-2.4 1,-0.3 -1,-0.2 0.823 104.9 48.8 -43.2 -41.6 17.0 -8.1 29.4 77 30 B A H 3X S+ 0 0 51 -4,-0.8 4,-1.5 2,-0.2 -1,-0.3 0.832 106.9 56.1 -72.1 -31.4 14.7 -5.8 31.3 78 31 B K H X S+ 0 0 43 -4,-2.2 4,-2.0 2,-0.2 3,-0.5 0.936 107.5 57.9 -68.1 -47.2 19.7 -3.9 30.9 80 33 B L H 3X S+ 0 0 19 -4,-2.4 4,-1.5 1,-0.3 -1,-0.2 0.833 104.2 54.2 -53.0 -33.2 16.8 -2.0 29.3 81 34 B E H 3X S+ 0 0 109 -4,-1.5 4,-2.1 1,-0.2 -1,-0.3 0.901 106.8 51.9 -68.0 -39.1 16.7 -0.0 32.6 82 35 B D H < S+ 0 0 147 -4,-1.9 3,-2.0 1,-0.2 -1,-0.2 0.776 101.6 66.3 -76.0 -28.1 23.3 10.8 31.8 90 43 B L H >< S+ 0 0 17 -4,-2.1 3,-1.4 1,-0.3 -1,-0.2 0.813 92.4 65.0 -61.3 -27.4 24.2 11.6 28.2 91 44 B E T 3< S+ 0 0 129 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.485 95.1 58.1 -73.0 -4.4 22.2 14.8 28.7 92 45 B T T < 0 0 121 -3,-2.0 -1,-0.3 1,-0.0 -2,-0.2 0.380 360.0 360.0-104.1 -0.4 24.7 15.9 31.3 93 46 B I < 0 0 146 -3,-1.4 -2,-0.2 -4,-0.2 -3,-0.1 0.932 360.0 360.0 -92.4 360.0 27.6 15.8 28.8