==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN/LIGAND BINDING PROTEIN 31-AUG-06 2I7U . COMPND 2 MOLECULE: FOUR-ALPHA-HELIX BUNDLE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR D.MA,N.R.BRANDON,T.CUI,V.BONDARENKO,C.CANLAS,J.S.JOHANSSON, . 124 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9848.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 106 85.5 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 . 5 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 0 0 0 0 0 0 2 2 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 0 240 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 31.2 -9.3 -2.0 -1.4 2 2 A K - 0 0 141 1,-0.1 4,-0.3 2,-0.0 0, 0.0 -0.887 360.0-155.3-133.3 164.0 -10.9 1.5 -1.3 3 3 A K S > S+ 0 0 137 -2,-0.3 4,-1.3 2,-0.1 -1,-0.1 0.658 93.8 59.2-109.4 -27.4 -10.2 4.9 -3.0 4 4 A L H > S+ 0 0 58 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.771 94.7 68.0 -73.4 -26.3 -11.9 7.1 -0.4 5 5 A R H > S+ 0 0 119 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.955 108.6 34.0 -57.4 -54.1 -9.6 5.8 2.3 6 6 A E H > S+ 0 0 111 -4,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.791 118.3 56.8 -72.4 -28.5 -6.5 7.4 0.8 7 7 A E H >X S+ 0 0 61 -4,-1.3 4,-1.7 2,-0.2 3,-0.9 0.975 106.9 45.1 -66.7 -56.9 -8.5 10.4 -0.4 8 8 A A H 3X S+ 0 0 6 -4,-3.2 4,-1.5 1,-0.3 3,-0.2 0.913 109.3 56.8 -53.3 -47.0 -9.9 11.4 3.0 9 9 A A H 3X S+ 0 0 32 -4,-1.6 4,-0.6 -5,-0.3 -1,-0.3 0.819 106.3 51.9 -55.2 -32.1 -6.5 11.0 4.6 10 10 A K H XX S+ 0 0 150 -4,-1.0 3,-1.0 -3,-0.9 4,-1.0 0.883 102.5 57.1 -72.6 -40.0 -5.2 13.5 2.1 11 11 A L H 3X S+ 0 0 18 -4,-1.7 4,-0.9 1,-0.3 3,-0.3 0.819 97.5 64.1 -60.5 -31.1 -8.0 16.1 2.9 12 12 A F H 3X S+ 0 0 19 -4,-1.5 4,-1.0 1,-0.2 3,-0.3 0.838 98.8 53.7 -61.9 -33.4 -6.8 16.0 6.5 13 13 A E H X S+ 0 0 102 -4,-1.5 4,-0.6 -5,-0.2 3,-0.5 0.823 110.4 53.7 -67.6 -31.7 1.4 28.8 6.6 22 22 A A H >X S+ 0 0 1 -4,-1.8 4,-1.9 1,-0.2 3,-0.8 0.823 94.0 69.6 -72.0 -32.2 -0.7 30.8 9.1 23 23 A A H 3X S+ 0 0 11 -4,-1.6 4,-1.2 1,-0.3 -1,-0.2 0.813 97.0 53.8 -55.1 -31.2 1.8 30.1 11.9 24 24 A K H > + 0 0 27 -2,-0.6 4,-0.7 -3,-0.4 3,-0.6 -0.632 4.6 150.9-109.9 74.1 7.0 33.2 19.9 36 36 A E H >> + 0 0 112 -2,-0.7 4,-2.1 1,-0.2 3,-0.8 0.827 67.8 69.7 -70.0 -32.3 4.2 31.5 21.7 37 37 A L H 3> S+ 0 0 45 1,-0.3 4,-1.2 -3,-0.2 -1,-0.2 0.822 98.2 51.8 -54.7 -32.1 1.7 32.7 19.0 38 38 A M H <> S+ 0 0 53 -3,-0.6 4,-1.7 1,-0.2 -1,-0.3 0.799 107.6 51.7 -75.1 -29.9 3.4 30.2 16.7 39 39 A K H X S+ 0 0 1 -4,-1.2 4,-1.2 1,-0.2 3,-1.1 0.931 111.2 53.0 -68.0 -47.1 -1.3 27.5 15.9 42 42 A E H 3X S+ 0 0 113 -4,-1.7 4,-2.1 1,-0.3 -1,-0.2 0.819 98.9 66.8 -58.1 -31.4 0.9 24.5 15.7 43 43 A E H 3X S+ 0 0 92 -4,-1.7 4,-1.2 1,-0.2 -1,-0.3 0.873 97.9 52.6 -57.8 -38.9 -1.1 23.0 18.5 44 44 A A H X S+ 0 0 121 -4,-2.1 4,-1.2 1,-0.2 3,-0.6 0.836 95.3 60.4 -65.2 -33.3 -0.8 18.6 16.2 47 47 A K H 3X S+ 0 0 87 -4,-1.2 4,-1.8 -3,-0.4 3,-0.3 0.870 97.1 59.1 -62.3 -37.6 -4.3 17.4 17.1 48 48 A A H 3X S+ 0 0 21 -4,-0.8 4,-1.4 -3,-0.3 -1,-0.2 0.798 103.0 53.8 -61.8 -28.9 -4.8 16.1 13.6 49 49 A E H X S+ 0 0 54 -4,-1.8 4,-3.0 1,-0.2 3,-0.6 0.842 98.4 66.0 -74.5 -34.7 -6.5 11.6 15.5 52 52 A F H 3X S+ 0 0 84 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.832 94.2 61.6 -55.8 -33.3 -4.8 9.9 12.6 53 53 A K H 3X S+ 0 0 165 -4,-0.7 4,-0.7 -3,-0.2 -1,-0.2 0.918 112.2 35.2 -60.2 -45.4 -3.6 7.2 15.0 54 54 A L H XX S+ 0 0 105 -4,-0.7 4,-1.5 -3,-0.6 3,-0.8 0.929 115.0 54.6 -75.0 -47.8 -7.2 6.3 15.8 55 55 A A H 3X S+ 0 0 10 -4,-3.0 4,-2.0 1,-0.2 5,-0.3 0.764 96.4 72.0 -57.3 -25.1 -8.6 6.9 12.3 56 56 A E H 3X S+ 0 0 97 -4,-1.6 4,-2.2 -5,-0.3 -1,-0.2 0.944 104.6 35.3 -56.2 -52.1 -5.9 4.5 11.1 57 57 A E H << S+ 0 0 107 -3,-0.8 -1,-0.2 -4,-0.7 5,-0.2 0.774 112.6 62.3 -73.6 -26.8 -7.7 1.5 12.6 58 58 A R H < S+ 0 0 137 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.834 117.9 27.7 -67.3 -33.1 -11.0 3.0 11.8 59 59 A L H < S+ 0 0 54 -4,-2.0 2,-0.9 -3,-0.2 -2,-0.2 0.692 114.6 69.2 -99.3 -25.9 -10.2 2.9 8.1 60 60 A K S < S- 0 0 113 -4,-2.2 2,-0.2 -5,-0.3 -1,-0.2 -0.806 78.9-147.3 -99.6 97.8 -7.8 -0.0 8.2 61 61 A K 0 0 200 -2,-0.9 -3,-0.1 1,-0.1 -2,-0.0 -0.453 360.0 360.0 -65.9 126.6 -9.8 -3.2 8.9 62 62 A L 0 0 170 -2,-0.2 -1,-0.1 -5,-0.2 -5,-0.0 0.205 360.0 360.0 -74.8 360.0 -7.8 -5.6 11.0 63 !* 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 64 1 B M 0 0 227 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.3 -6.6 49.2 11.4 65 2 B K - 0 0 85 1,-0.1 0, 0.0 4,-0.0 0, 0.0 0.278 360.0-168.3 63.1 162.3 -5.7 45.7 12.4 66 3 B K - 0 0 174 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.388 63.1 -59.0-149.9 -46.1 -2.2 44.3 12.5 67 4 B L S > S+ 0 0 67 -41,-0.0 4,-2.2 0, 0.0 5,-0.1 0.144 116.2 79.9-179.1 -37.8 -2.3 40.5 12.9 68 5 B R H > S+ 0 0 130 1,-0.2 4,-1.3 2,-0.2 3,-0.3 0.950 104.7 37.4 -52.5 -56.2 -4.1 39.6 16.2 69 6 B E H > S+ 0 0 125 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.844 112.5 60.0 -65.8 -34.3 -7.5 40.1 14.6 70 7 B E H > S+ 0 0 61 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.844 100.5 56.8 -62.6 -34.2 -6.3 38.5 11.4 71 8 B A H >X S+ 0 0 6 -4,-2.2 4,-1.6 -3,-0.3 3,-0.5 0.963 102.9 51.1 -62.1 -54.4 -5.4 35.3 13.2 72 9 B A H 3< S+ 0 0 25 -4,-1.3 4,-0.3 1,-0.3 -1,-0.2 0.828 112.3 49.3 -53.0 -33.6 -8.9 34.8 14.6 73 10 B K H >< S+ 0 0 107 -4,-1.3 3,-1.1 1,-0.2 4,-0.5 0.818 103.8 58.9 -76.1 -32.0 -10.1 35.2 11.0 74 11 B L H XX S+ 0 0 26 -4,-1.7 3,-1.4 -3,-0.5 4,-0.9 0.822 90.4 71.1 -66.2 -31.4 -7.6 32.8 9.6 75 12 B F H 3X S+ 0 0 19 -4,-1.6 4,-1.3 1,-0.3 -1,-0.3 0.785 91.3 60.7 -55.6 -27.5 -9.0 30.1 11.9 76 13 B E H <> S+ 0 0 117 -3,-1.1 4,-2.3 -4,-0.3 -1,-0.3 0.828 90.6 68.4 -69.8 -32.5 -12.0 30.1 9.6 77 14 B E H <> S+ 0 0 81 -3,-1.4 4,-1.4 -4,-0.5 -1,-0.2 0.923 100.7 47.1 -52.0 -49.8 -9.8 29.1 6.6 78 15 B W H >X S+ 0 0 16 -4,-0.9 4,-1.9 1,-0.2 3,-0.7 0.956 110.5 50.6 -58.1 -54.1 -9.3 25.6 8.1 79 16 B K H 3X S+ 0 0 80 -4,-1.3 4,-2.1 1,-0.3 -1,-0.2 0.847 103.5 62.7 -53.2 -36.1 -12.9 25.1 8.9 80 17 B K H 3X S+ 0 0 107 -4,-2.3 4,-1.2 1,-0.2 -1,-0.3 0.920 108.4 39.6 -56.4 -46.8 -13.7 26.0 5.3 81 18 B L H S+ 0 0 138 -4,-0.7 4,-1.6 -3,-0.5 5,-0.9 0.824 109.0 49.5 -73.8 -32.5 -18.4 15.7 1.3 88 25 B L H <5S+ 0 0 70 -4,-0.9 -2,-0.2 -3,-0.3 -1,-0.2 0.819 112.6 47.1 -75.4 -32.0 -15.4 13.7 0.1 89 26 B L H <5S+ 0 0 17 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.805 117.4 42.4 -78.4 -31.0 -15.5 11.3 3.0 90 27 B E H ><5S- 0 0 53 -4,-1.5 3,-1.0 -5,-0.2 -2,-0.2 0.749 94.5-147.5 -85.7 -26.7 -19.3 10.8 2.6 91 28 B G T 3<5S- 0 0 68 -4,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.946 78.0 -25.9 58.5 51.6 -19.1 10.6 -1.1 92 29 B G T 3 S+ 0 0 99 1,-0.2 4,-2.6 2,-0.2 3,-0.5 0.764 85.4 75.4 -83.1 -27.8 -18.8 7.8 12.4 100 37 B L H > S+ 0 0 56 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.845 98.3 47.6 -51.9 -36.0 -16.3 8.8 9.7 101 38 B M H > S+ 0 0 71 -3,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.806 111.4 50.0 -75.9 -30.7 -18.4 12.0 9.2 102 39 B K H > S+ 0 0 128 -3,-0.5 4,-1.3 -4,-0.5 -2,-0.2 0.794 108.6 52.8 -77.1 -29.6 -18.5 12.6 13.0 103 40 B L H X S+ 0 0 17 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.861 107.0 51.4 -73.3 -37.0 -14.7 12.2 13.3 104 41 B C H X S+ 0 0 3 -4,-1.3 4,-1.0 -5,-0.3 -1,-0.2 0.806 108.9 52.2 -69.5 -30.1 -14.0 14.7 10.6 105 42 B E H X S+ 0 0 120 -4,-1.0 4,-2.2 1,-0.2 -1,-0.2 0.846 98.4 64.7 -74.3 -35.2 -16.3 17.2 12.3 106 43 B E H X S+ 0 0 87 -4,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.906 98.9 54.0 -53.9 -45.3 -14.5 16.8 15.6 107 44 B A H X S+ 0 0 36 -4,-1.1 4,-0.9 1,-0.2 3,-0.2 0.925 112.7 42.0 -56.0 -48.1 -11.3 18.3 14.1 108 45 B A H X S+ 0 0 15 -4,-1.0 4,-1.2 1,-0.2 -1,-0.2 0.772 108.3 62.5 -70.8 -26.2 -13.2 21.4 12.9 109 46 B K H X S+ 0 0 115 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.866 97.1 57.2 -66.9 -36.9 -15.0 21.5 16.2 110 47 B K H X S+ 0 0 80 -4,-1.8 4,-1.9 -3,-0.2 -1,-0.2 0.893 101.5 56.3 -61.2 -41.0 -11.7 22.0 18.1 111 48 B A H X S+ 0 0 16 -4,-0.9 4,-1.0 1,-0.2 -1,-0.2 0.901 108.5 46.7 -58.0 -43.2 -11.0 25.1 16.1 112 49 B E H < S+ 0 0 120 -4,-1.2 4,-0.4 1,-0.2 -1,-0.2 0.836 111.9 51.2 -68.6 -33.3 -14.3 26.7 17.1 113 50 B E H >X S+ 0 0 109 -4,-1.8 4,-0.7 1,-0.2 3,-0.6 0.772 103.8 58.9 -74.4 -26.9 -13.6 25.8 20.8 114 51 B L H 3X S+ 0 0 49 -4,-1.9 4,-3.0 1,-0.2 3,-0.4 0.809 88.7 72.9 -71.4 -30.4 -10.2 27.3 20.6 115 52 B F H 3X S+ 0 0 78 -4,-1.0 4,-1.5 1,-0.3 -1,-0.2 0.828 94.0 55.5 -52.9 -33.2 -11.7 30.7 19.7 116 53 B K H <> S+ 0 0 165 -3,-0.6 4,-1.1 -4,-0.4 -1,-0.3 0.906 111.6 41.1 -67.3 -43.0 -12.9 30.9 23.3 117 54 B L H X S+ 0 0 82 -4,-0.7 4,-1.5 -3,-0.4 -2,-0.2 0.864 114.2 52.5 -73.0 -37.2 -9.3 30.4 24.7 118 55 B A H X>S+ 0 0 14 -4,-3.0 4,-1.8 1,-0.2 5,-0.7 0.794 103.2 59.8 -68.5 -28.7 -7.8 32.7 22.1 119 56 B E H X5S+ 0 0 124 -4,-1.5 4,-0.9 -5,-0.3 -1,-0.2 0.899 109.3 41.1 -66.3 -41.8 -10.3 35.4 23.0 120 57 B E H <5S+ 0 0 130 -4,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.766 120.3 47.0 -76.9 -26.5 -9.1 35.5 26.6 121 58 B R H <5S+ 0 0 119 -4,-1.5 -2,-0.2 -5,-0.1 3,-0.2 0.979 119.8 31.1 -77.1 -74.9 -5.4 35.3 25.4 122 59 B L H <5S+ 0 0 52 -4,-1.8 2,-0.7 1,-0.2 -3,-0.2 0.856 129.1 45.8 -52.7 -37.3 -5.1 37.8 22.6 123 60 B K << + 0 0 116 -4,-0.9 -1,-0.2 -5,-0.7 0, 0.0 -0.869 63.9 165.6-114.1 99.2 -7.7 39.9 24.3 124 61 B K 0 0 177 -2,-0.7 -1,-0.2 1,-0.2 -2,-0.1 0.987 360.0 360.0 -73.3 -63.9 -7.0 40.2 28.1 125 62 B L 0 0 205 0, 0.0 -1,-0.2 0, 0.0 -5,-0.1 -0.063 360.0 360.0 59.0 360.0 -9.3 43.2 28.9