==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/VIRAL PROTEIN INHIBITOR 29-AUG-07 2R3C . COMPND 2 MOLECULE: GP41 N-PEPTIDE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR A.P.VANDEMARK,B.WELCH,A.HEROUX,C.P.HILL,M.S.KAY . 116 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10246.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 97 83.6 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 . 2 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 74.1 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+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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 R > 0 0 241 0, 0.0 4,-2.3 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 -41.3 5.7 -3.2 19.4 2 2 A M H > + 0 0 149 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.838 360.0 53.7 -60.5 -30.5 4.1 0.2 18.5 3 3 A K H > S+ 0 0 132 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.826 107.2 46.1 -71.6 -44.4 7.5 1.2 17.5 4 4 A Q H > S+ 0 0 150 -3,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.844 112.5 53.5 -68.6 -33.0 8.0 -1.7 15.1 5 5 A I H X S+ 0 0 98 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.922 107.4 51.6 -66.8 -44.2 4.5 -1.0 13.7 6 6 A E H X S+ 0 0 114 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.874 112.0 44.8 -60.7 -41.6 5.5 2.7 13.1 7 7 A D H X S+ 0 0 75 -4,-1.6 4,-1.1 2,-0.2 -1,-0.2 0.774 111.9 53.3 -75.3 -26.3 8.6 1.7 11.2 8 8 A K H X S+ 0 0 122 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.884 105.8 53.2 -74.5 -38.8 6.7 -0.9 9.2 9 9 A I H X S+ 0 0 92 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.854 106.9 53.0 -63.2 -37.2 4.1 1.7 8.2 10 10 A E H X S+ 0 0 43 -4,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.827 108.6 49.7 -68.6 -32.7 6.9 3.9 6.9 11 11 A E H X S+ 0 0 118 -4,-1.1 4,-1.8 2,-0.2 -2,-0.2 0.836 111.0 48.9 -75.3 -32.0 8.2 1.0 4.8 12 12 A I H X S+ 0 0 97 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.891 112.5 48.6 -72.5 -40.2 4.7 0.4 3.4 13 13 A E H X S+ 0 0 62 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.849 109.4 53.0 -66.5 -36.8 4.3 4.2 2.6 14 14 A S H X S+ 0 0 27 -4,-1.7 4,-1.5 1,-0.2 -2,-0.2 0.915 110.4 47.7 -63.6 -44.6 7.8 4.1 0.9 15 15 A K H X S+ 0 0 92 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.825 107.3 56.0 -66.9 -33.0 6.6 1.3 -1.2 16 16 A Q H X S+ 0 0 98 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.844 106.6 50.4 -68.8 -34.7 3.4 3.0 -2.1 17 17 A K H X S+ 0 0 25 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.841 109.2 50.8 -72.7 -33.2 5.3 6.1 -3.4 18 18 A K H X S+ 0 0 93 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.915 111.9 48.2 -69.0 -40.1 7.5 3.8 -5.6 19 19 A I H X S+ 0 0 75 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.906 110.4 51.1 -65.2 -44.3 4.3 2.2 -6.9 20 20 A E H X S+ 0 0 95 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.869 110.5 48.9 -61.6 -40.6 2.7 5.6 -7.6 21 21 A N H X S+ 0 0 78 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.856 110.4 51.2 -68.0 -36.7 5.8 6.7 -9.5 22 22 A E H X S+ 0 0 80 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.891 109.9 49.7 -67.8 -39.8 5.8 3.5 -11.6 23 23 A I H X S+ 0 0 86 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.883 107.6 53.8 -67.1 -40.7 2.1 4.1 -12.5 24 24 A A H X S+ 0 0 51 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.903 111.3 46.1 -60.3 -42.4 2.8 7.7 -13.6 25 25 A R H X S+ 0 0 165 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.897 112.7 49.5 -67.2 -41.7 5.5 6.4 -15.9 26 26 A I H X S+ 0 0 103 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.917 108.1 55.0 -64.1 -43.6 3.3 3.6 -17.3 27 27 A K H X S+ 0 0 135 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.850 109.1 46.5 -58.8 -39.4 0.4 6.2 -17.9 28 28 A K H X S+ 0 0 147 -4,-1.4 4,-1.2 2,-0.2 -1,-0.2 0.907 114.1 46.4 -73.2 -40.4 2.6 8.4 -20.0 29 29 A L H X S+ 0 0 68 -4,-1.9 4,-2.1 1,-0.2 3,-0.2 0.899 111.7 53.0 -68.5 -36.9 4.1 5.6 -22.1 30 30 A L H X S+ 0 0 96 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.870 108.0 50.6 -65.7 -36.1 0.6 4.2 -22.5 31 31 A Q H X S+ 0 0 129 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.760 108.0 53.5 -73.1 -25.0 -0.6 7.6 -23.8 32 32 A L H X S+ 0 0 42 -4,-1.2 4,-2.2 -3,-0.2 -2,-0.2 0.900 108.6 48.7 -74.9 -39.9 2.3 7.6 -26.3 33 33 A T H X S+ 0 0 56 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.868 108.6 53.1 -67.5 -36.6 1.3 4.2 -27.7 34 34 A V H X S+ 0 0 78 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.889 111.4 47.1 -63.5 -40.9 -2.4 5.3 -28.1 35 35 A W H X S+ 0 0 56 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.885 111.5 52.4 -66.8 -42.6 -1.1 8.4 -30.1 36 36 A G H X S+ 0 0 4 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.891 107.7 48.5 -62.0 -43.9 1.1 6.1 -32.1 37 37 A I H X S+ 0 0 116 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.861 109.6 56.6 -65.4 -32.8 -1.7 3.6 -33.1 38 38 A K H X S+ 0 0 134 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.871 108.0 44.6 -66.9 -40.7 -3.7 6.7 -34.1 39 39 A Q H X S+ 0 0 68 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.859 114.1 50.0 -72.7 -37.9 -1.2 8.1 -36.5 40 40 A L H X S+ 0 0 93 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.919 112.7 46.4 -66.7 -43.0 -0.6 4.6 -38.1 41 41 A Q H X S+ 0 0 114 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.917 111.8 51.2 -64.7 -44.7 -4.3 4.0 -38.5 42 42 A A H < S+ 0 0 74 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.834 111.6 48.9 -61.6 -34.9 -4.8 7.5 -40.0 43 43 A R H < S+ 0 0 207 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.878 113.1 44.6 -74.1 -40.7 -2.0 6.9 -42.5 44 44 A I H < 0 0 143 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.666 360.0 360.0 -80.4 -17.7 -3.2 3.4 -43.7 45 45 A L < 0 0 167 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.664 360.0 360.0 -96.8 360.0 -6.8 4.5 -44.1 46 !* 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 47 4 B Q > 0 0 179 0, 0.0 4,-0.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -33.5 20.1 5.9 -44.8 48 5 B I H > + 0 0 126 2,-0.2 4,-1.6 1,-0.1 3,-0.3 0.908 360.0 48.4 -71.8 -45.4 21.8 9.0 -43.4 49 6 B E H >> S+ 0 0 136 1,-0.2 4,-1.6 2,-0.2 3,-0.6 0.951 109.7 51.3 -53.5 -52.9 18.4 10.4 -42.6 50 7 B D H 3> S+ 0 0 95 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.734 111.3 49.1 -63.9 -19.3 17.4 7.1 -40.9 51 8 B K H 3X S+ 0 0 121 -4,-0.8 4,-1.6 -3,-0.3 -1,-0.3 0.746 103.2 58.4 -87.0 -30.0 20.5 7.2 -38.9 52 9 B I H 0 0 52 0, 0.0 3,-0.5 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 176.0 8.8 18.6 1.0 91 4 C X G > - 0 0 6 1,-0.2 3,-0.9 2,-0.2 6,-0.3 0.832 360.0 -55.6 66.1 36.9 10.0 14.9 1.2 92 5 C X G 3 S- 0 0 63 1,-0.2 -1,-0.2 9,-0.1 6,-0.0 0.660 108.6 -48.5 72.6 18.2 6.8 13.4 -0.1 93 6 C X G < S- 0 0 165 -3,-0.5 2,-0.5 4,-0.0 -1,-0.2 0.346 96.1 -88.1 99.1 0.2 4.8 15.1 2.7 94 7 C X X + 0 0 32 -3,-0.9 3,-1.5 -4,-0.2 7,-0.2 -0.909 67.6 149.1 107.1-120.2 7.2 14.0 5.5 95 8 C X T 3 S- 0 0 80 -2,-0.5 3,-0.4 1,-0.2 -1,-0.1 0.673 96.6 -50.1 58.8 24.5 6.6 10.5 7.1 96 9 C X T 3 S- 0 0 114 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.412 109.9 -52.6 94.6 -0.7 10.3 9.7 7.9 97 10 C X <> - 0 0 43 -3,-1.5 4,-1.9 -6,-0.3 3,-0.4 0.046 66.5-112.6 124.2 -24.7 11.3 10.5 4.2 98 11 C X H > S- 0 0 5 -3,-0.4 4,-1.6 1,-0.2 -1,-0.1 0.771 76.2 -59.3 70.2 23.4 9.0 8.3 2.2 99 12 C X H > S- 0 0 146 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.814 106.8 -47.0 71.5 33.9 11.9 6.2 1.1 100 13 C X H 4 S- 0 0 7 -3,-0.4 3,-0.2 2,-0.2 -2,-0.2 0.890 109.7 -52.4 73.4 43.3 13.6 9.3 -0.5 101 14 C X H < S- 0 0 9 -4,-1.9 -2,-0.2 -10,-0.3 -1,-0.2 0.873 110.7 -49.9 60.2 36.5 10.3 10.4 -2.2 102 15 C X H < 0 0 17 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.771 360.0 360.0 72.7 31.3 10.2 6.8 -3.6 103 16 C X < 0 0 73 -4,-1.0 -1,-0.2 -3,-0.2 -2,-0.2 0.785 360.0 360.0 75.8 360.0 13.8 7.0 -4.9 104 !* 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 0.0 105 2 D X 0 0 201 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-132.3 2.5 17.9 -33.4 106 3 D G >> + 0 0 25 1,-0.0 3,-1.1 3,-0.0 4,-0.8 -0.062 360.0 88.4 79.1-179.3 3.2 15.2 -30.7 107 4 D X G >4 S- 0 0 5 1,-0.2 3,-0.7 2,-0.2 6,-0.3 0.883 124.9 -56.3 57.7 41.0 5.6 12.2 -30.7 108 5 D X G 34 S- 0 0 56 1,-0.2 -1,-0.2 9,-0.1 6,-0.1 0.621 111.5 -43.5 69.9 12.0 8.5 14.2 -29.4 109 6 D X G <4 S- 0 0 128 -3,-1.1 2,-0.6 4,-0.1 -1,-0.2 0.491 94.3 -89.9 109.8 9.9 8.2 16.7 -32.2 110 7 D X X< + 0 0 22 -4,-0.8 3,-1.5 -3,-0.7 4,-0.1 -0.817 69.6 145.8 93.7-120.5 7.7 14.2 -35.1 111 8 D X G > S- 0 0 78 -2,-0.6 3,-0.6 1,-0.3 -1,-0.1 0.751 97.1 -50.0 55.8 31.1 11.0 13.1 -36.6 112 9 D X G 3 S- 0 0 110 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.427 109.1 -53.8 89.7 -1.0 9.9 9.4 -37.3 113 10 D X G X> - 0 0 34 -3,-1.5 4,-1.7 -6,-0.3 3,-0.9 0.159 66.8-112.6 121.6 -19.9 8.6 9.0 -33.8 114 11 D X H <> S- 0 0 5 -3,-0.6 4,-1.6 1,-0.3 -1,-0.1 0.763 75.0 -59.6 64.8 25.2 11.7 9.9 -31.7 115 12 D X H 3> S- 0 0 144 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.788 105.4 -48.7 71.7 32.8 12.1 6.3 -30.5 116 13 D X H <4 S- 0 0 7 -3,-0.9 -2,-0.2 2,-0.2 -1,-0.2 0.892 109.4 -51.7 73.5 41.9 8.6 6.4 -28.9 117 14 D X H < S- 0 0 10 -4,-1.7 -2,-0.2 -10,-0.2 -1,-0.2 0.858 111.5 -49.0 61.9 34.9 9.4 9.7 -27.2 118 15 D X H < 0 0 20 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.828 360.0 360.0 73.4 34.9 12.5 8.1 -25.8 119 16 D X < 0 0 72 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.725 360.0 360.0 73.1 360.0 10.6 5.0 -24.6