==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 03-NOV-08 3F4Z . COMPND 2 MOLECULE: ALPHA/BETA-PEPTIDE ANALOGUE OF THE HIV GP41 CHR . SOURCE 2 SYNTHETIC: YES; . AUTHOR W.S.HORNE,S.H.GELLMAN . 110 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7527.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 99 90.0 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 . 1 0.9 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+3), SAME NUMBER PER 100 RESIDUES . 97 88.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 0 0 0 0 0 0 0 3 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 X > 0 0 206 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 134.2 7.3 -12.0 49.6 2 2 A T H > + 0 0 88 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.861 360.0 32.2 -62.0 -39.3 5.9 -8.8 48.2 3 3 A W H > S+ 0 0 154 2,-0.2 4,-2.5 3,-0.2 -1,-0.2 0.752 111.9 54.5 -94.0 -30.2 9.2 -7.3 47.4 4 4 A E H > S+ 0 0 68 2,-0.2 4,-2.2 3,-0.2 -2,-0.2 0.895 113.7 54.7 -67.3 -40.4 11.0 -10.6 46.6 5 5 A X H X S+ 0 0 86 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.940 114.4 40.9 -16.8 -78.0 7.1 -10.2 43.9 6 6 A W H X S+ 0 0 90 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.909 108.2 50.0 -57.5 -48.3 8.4 -6.9 42.7 7 7 A D H X S+ 0 0 69 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.977 115.1 52.4 -64.3 -55.7 12.0 -7.9 42.3 8 8 A X H X S+ 0 0 59 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.923 113.1 48.0 -10.8 -75.1 9.9 -11.4 40.0 9 9 A A H X S+ 0 0 51 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.870 113.7 41.7 -54.2 -46.5 8.1 -8.6 38.0 10 10 A I H X S+ 0 0 11 -4,-2.4 4,-2.7 -5,-0.2 -1,-0.2 0.931 110.7 50.8 -71.3 -43.0 11.2 -6.6 37.2 11 11 A A H X S+ 0 0 29 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.826 109.6 60.9 -69.4 -31.1 13.4 -9.5 36.4 12 12 A X H X S+ 0 0 147 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.930 112.4 41.4 -22.2 -70.9 9.6 -10.3 33.8 13 13 A Y H X S+ 0 0 16 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.930 105.0 52.9 -62.3 -47.2 10.5 -7.0 32.2 14 14 A A H X S+ 0 0 3 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.933 109.0 58.5 -64.7 -48.0 14.3 -7.6 32.0 15 15 A X H X S+ 0 0 83 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.954 111.1 46.6 -11.0 -73.5 12.7 -11.4 30.0 16 16 A R H X S+ 0 0 126 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.880 110.9 46.3 -59.2 -44.3 11.2 -8.8 27.6 17 17 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.960 111.5 47.9 -65.5 -44.5 14.3 -6.7 27.2 18 18 A E H X S+ 0 0 63 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.897 113.2 55.7 -63.9 -42.2 16.5 -9.7 26.6 19 19 A X H X S+ 0 0 100 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.929 115.3 43.8 -19.7 -69.9 12.9 -10.8 23.7 20 20 A L H X S+ 0 0 36 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.870 107.1 47.1 -61.0 -47.1 13.7 -7.3 22.2 21 21 A I H X S+ 0 0 3 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.948 114.0 56.3 -73.8 -48.8 17.5 -7.5 22.1 22 22 A X H X S+ 0 0 59 -4,-2.6 4,-3.0 -5,-0.2 -2,-0.2 0.971 113.6 45.9 -13.6 -77.8 16.5 -11.7 20.2 23 23 A A H X S+ 0 0 63 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.851 112.3 45.4 -50.4 -46.9 14.6 -9.5 17.8 24 24 A A H X S+ 0 0 27 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.943 114.3 45.3 -69.5 -41.8 17.2 -6.8 17.2 25 25 A Q H X S+ 0 0 78 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.857 111.0 60.1 -75.6 -38.8 20.1 -9.3 16.7 26 26 A X H X S+ 0 0 145 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.954 114.7 41.6 -16.9 -74.4 16.9 -11.4 14.1 27 27 A Q H X S+ 0 0 66 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.860 106.2 50.3 -58.3 -48.2 17.1 -8.1 12.2 28 28 A Q H X S+ 0 0 45 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.969 113.1 55.4 -63.1 -56.8 20.9 -7.5 12.3 29 29 A X H X S+ 0 0 68 -4,-3.0 4,-2.3 2,-0.2 3,-0.3 0.953 112.8 46.0 -9.3 -81.2 20.6 -11.8 10.7 30 30 A K H X S+ 0 0 93 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.822 108.9 51.3 -50.4 -41.9 18.3 -10.2 8.0 31 31 A N H X S+ 0 0 8 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.918 108.3 47.6 -65.2 -43.1 20.6 -7.2 7.3 32 32 A E H X S+ 0 0 86 -4,-1.8 4,-2.6 -3,-0.3 -2,-0.2 0.805 110.1 61.3 -72.7 -33.6 23.7 -9.4 6.7 33 33 A X H X S+ 0 0 96 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.952 112.3 41.9 -19.6 -75.3 20.5 -11.6 4.2 34 34 A A H < S+ 0 0 39 -4,-2.3 -2,-0.2 2,-0.2 -3,-0.1 0.944 109.5 45.2 -53.4 -59.9 20.4 -8.2 2.3 35 35 A L H < S+ 0 0 52 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.942 118.1 53.4 -59.0 -54.1 24.2 -7.6 2.2 36 36 A X H < S+ 0 0 124 -4,-2.6 2,-1.9 1,-0.2 -2,-0.2 0.911 105.1 58.6 -10.0 -73.4 24.1 -12.3 0.9 37 37 A E < 0 0 173 -4,-3.0 -1,-0.2 1,-0.0 -2,-0.1 -0.189 360.0 360.0 -72.9 47.4 21.6 -11.2 -1.8 38 38 A L 0 0 127 -2,-1.9 -3,-0.1 -3,-0.1 -4,-0.0 -0.697 360.0 360.0 -87.0 360.0 24.0 -8.8 -3.5 39 !* 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 40 5 B X > 0 0 152 0, 0.0 4,-1.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -63.1 2.8 2.5 41.7 41 6 B W H > + 0 0 14 2,-0.3 4,-2.0 3,-0.1 5,-0.2 0.903 360.0 53.2 -89.9 -45.4 5.4 -0.2 40.9 42 7 B D H > S+ 0 0 123 2,-0.2 4,-1.9 1,-0.2 -1,-0.1 0.853 108.2 63.8 -62.3 -31.1 3.7 -1.5 37.6 43 8 B X H > S+ 0 0 65 2,-0.2 4,-2.4 3,-0.1 -2,-0.3 0.967 105.3 48.1 -15.8 -77.8 4.4 3.1 37.4 44 9 B A H X S+ 0 0 17 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.833 113.4 41.1 -46.8 -50.5 8.1 1.9 37.6 45 10 B I H X S+ 0 0 21 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.901 111.8 49.7 -75.4 -41.9 8.0 -0.7 34.9 46 11 B A H X S+ 0 0 40 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.804 111.4 57.9 -69.6 -31.5 5.9 1.1 32.5 47 12 B X H X S+ 0 0 145 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.904 114.6 44.8 -27.7 -66.0 9.3 4.4 33.6 48 13 B Y H X S+ 0 0 17 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.934 106.0 47.3 -60.5 -52.8 11.5 1.5 32.3 49 14 B A H X>S+ 0 0 18 -4,-2.8 4,-3.0 2,-0.2 5,-0.8 0.937 109.8 62.3 -70.0 -47.8 9.7 0.5 29.2 50 15 B X H X5S+ 0 0 85 -4,-2.0 4,-1.4 -5,-0.2 -2,-0.2 0.953 117.1 33.6 -5.9 -86.4 9.7 5.0 28.6 51 16 B R H X5S+ 0 0 122 -4,-1.9 4,-2.4 3,-0.2 -2,-0.2 0.909 126.6 37.0 -50.9 -60.8 13.4 4.6 28.5 52 17 B I H X5S+ 0 0 0 -4,-3.1 4,-2.1 2,-0.2 -3,-0.2 0.916 121.4 40.4 -71.4 -46.7 14.0 1.2 26.9 53 18 B E H X5S+ 0 0 50 -4,-3.0 4,-2.2 -5,-0.3 -3,-0.2 0.779 111.9 63.9 -88.2 -26.7 11.3 1.0 24.2 54 19 B X H X 0 0 197 0, 0.0 4,-2.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 168.7 19.2 -0.1 47.8 76 2 C T H > + 0 0 101 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.806 360.0 48.3 -54.8 -35.8 17.5 -2.6 45.5 77 3 C W H > S+ 0 0 119 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.966 112.2 43.7 -75.8 -52.6 15.2 -0.1 43.7 78 4 C E H > S+ 0 0 60 2,-0.2 4,-2.4 3,-0.2 -2,-0.2 0.871 113.6 62.9 -61.6 -40.1 18.0 2.5 42.9 79 5 C X H X S+ 0 0 92 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.920 112.9 39.9 -16.8 -70.6 20.0 -1.7 41.9 80 6 C W H X S+ 0 0 46 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.930 105.7 51.5 -65.3 -49.9 17.2 -1.9 39.3 81 7 C D H X S+ 0 0 66 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.972 114.9 53.2 -62.1 -49.7 17.0 1.6 38.0 82 8 C X H X S+ 0 0 66 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.955 112.8 47.9 -12.9 -75.6 21.6 0.6 37.6 83 9 C A H X S+ 0 0 33 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.871 111.0 45.6 -52.1 -44.8 20.4 -2.5 35.7 84 10 C I H X S+ 0 0 6 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.923 110.1 48.4 -71.5 -43.9 18.0 -0.7 33.4 85 11 C A H X S+ 0 0 40 -4,-1.8 4,-2.0 -5,-0.3 -1,-0.2 0.828 111.3 60.8 -65.2 -35.6 20.4 2.2 32.6 86 12 C X H X S+ 0 0 140 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.950 113.9 40.9 -23.0 -72.5 23.0 -1.8 31.9 87 13 C Y H X S+ 0 0 28 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.864 104.0 52.9 -61.7 -42.4 20.3 -2.5 29.3 88 14 C A H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.961 111.5 54.6 -68.0 -48.5 20.0 1.0 27.9 89 15 C X H X S+ 0 0 75 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.950 112.7 49.5 -13.1 -71.6 24.6 0.3 27.5 90 16 C R H X S+ 0 0 101 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.834 113.2 39.9 -54.8 -40.2 23.4 -2.8 25.6 91 17 C I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.943 111.4 49.4 -82.3 -49.1 20.9 -1.0 23.3 92 18 C E H X S+ 0 0 76 -4,-3.1 4,-2.4 2,-0.2 -2,-0.2 0.884 113.0 60.2 -56.7 -38.1 23.1 2.1 22.6 93 19 C X H X S+ 0 0 93 -4,-2.7 4,-2.6 -5,-0.2 -2,-0.2 0.937 110.3 44.5 -18.1 -72.8 25.8 -1.7 21.9 94 20 C L H X S+ 0 0 15 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.889 106.6 48.4 -55.2 -48.8 23.1 -2.6 19.3 95 21 C I H X S+ 0 0 19 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.953 112.3 55.9 -73.2 -49.8 22.7 0.8 17.7 96 22 C X H X S+ 0 0 56 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.964 113.7 46.0 -12.4 -78.6 27.4 0.5 17.6 97 23 C A H X S+ 0 0 34 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.827 113.0 44.9 -49.2 -44.4 26.6 -2.7 15.7 98 24 C A H X S+ 0 0 15 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.857 110.9 48.3 -73.5 -41.5 24.0 -1.2 13.4 99 25 C Q H X S+ 0 0 61 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.846 109.8 61.7 -71.2 -36.7 26.0 2.0 12.5 100 26 C X H X S+ 0 0 137 -4,-2.8 4,-2.7 -5,-0.2 -2,-0.2 0.940 113.5 42.3 -17.6 -70.0 29.2 -1.4 11.9 101 27 C Q H X S+ 0 0 15 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.919 104.5 50.5 -60.7 -53.0 26.6 -2.4 9.3 102 28 C Q H X S+ 0 0 26 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.963 113.8 54.4 -57.9 -56.1 25.7 1.0 7.8 103 29 C X H X S+ 0 0 116 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.946 115.1 43.4 -7.1 -82.0 30.4 1.1 7.6 104 30 C K H X S+ 0 0 69 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.816 113.6 47.5 -52.1 -42.4 29.9 -2.1 5.7 105 31 C N H X S+ 0 0 3 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.856 112.8 44.6 -70.2 -44.8 27.0 -1.1 3.5 106 32 C E H X S+ 0 0 82 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.831 113.1 59.1 -73.6 -36.8 28.5 2.3 2.4 107 33 C X H X S+ 0 0 94 -4,-2.6 4,-3.0 -5,-0.2 5,-0.3 0.960 114.2 43.4 -20.1 -75.3 32.2 -0.5 1.9 108 34 C A H X S+ 0 0 36 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.890 106.6 47.0 -51.1 -56.1 29.8 -2.3 -0.5 109 35 C L H < S+ 0 0 50 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.933 115.8 54.8 -65.2 -49.8 28.3 0.7 -2.3 110 36 C X H < S+ 0 0 123 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.1 0.944 112.0 47.0 -15.8 -71.0 32.9 1.8 -2.5 111 37 C E H < 0 0 116 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.791 360.0 360.0 -62.6 -26.3 33.2 -1.6 -4.2 112 38 C L < 0 0 109 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.897 360.0 360.0 -80.6 360.0 30.3 -1.0 -6.6