==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/INHIBITOR 03-APR-13 4K0A . COMPND 2 MOLECULE: HIV-1 YU2 GP120 GLYCOPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.ACHARYA,P.D.KWONG . 363 5 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17311.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 3 0.8 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 . 38 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 1 0 0 0 2 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 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 . 5 1 8 5 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 2 1 0 0 0 0 0 0 1 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 44 A V 0 0 137 0, 0.0 2,-1.0 0, 0.0 337,-0.1 0.000 360.0 360.0 360.0 138.0 18.3 12.6 13.4 2 45 A W - 0 0 93 338,-0.1 337,-0.1 337,-0.1 2,-0.1 -0.745 360.0-152.7 -77.0 104.1 17.1 15.4 11.2 3 46 A K - 0 0 134 -2,-1.0 335,-2.4 335,-0.3 2,-0.0 -0.460 24.3 -92.9 -80.4 151.6 14.5 17.0 13.5 4 47 A E B +A 337 0A 94 333,-0.2 2,-0.3 -2,-0.1 333,-0.3 -0.375 57.1 177.6 -59.7 141.6 11.5 18.9 12.2 5 48 A A - 0 0 28 331,-2.1 2,-0.4 -3,-0.1 331,-0.2 -0.973 32.2-119.9-149.6 157.7 12.3 22.6 12.0 6 49 A T + 0 0 94 -2,-0.3 2,-0.3 50,-0.0 331,-0.0 -0.874 43.0 154.8-100.8 134.4 11.0 26.0 10.9 7 50 A T - 0 0 22 -2,-0.4 2,-1.3 331,-0.0 329,-0.0 -0.834 53.8 -78.9-143.9-178.0 12.8 27.8 8.2 8 51 A T - 0 0 114 -2,-0.3 2,-0.2 52,-0.0 -2,-0.0 -0.708 48.7-164.6 -89.9 84.8 12.4 30.4 5.5 9 52 A L - 0 0 13 -2,-1.3 2,-0.3 94,-0.1 94,-0.2 -0.541 6.2-152.7 -66.9 133.4 10.8 28.4 2.8 10 53 A F E -E 102 0B 87 92,-1.7 92,-3.1 -2,-0.2 2,-0.3 -0.756 10.0-123.6-106.1 158.8 10.9 30.2 -0.6 11 54 A a E -Ef 101 31B 8 19,-0.5 21,-2.3 -2,-0.3 2,-0.3 -0.707 19.2-167.5-105.3 153.5 8.4 29.8 -3.4 12 55 A A E +Ef 100 32B 2 88,-2.6 88,-3.3 -2,-0.3 2,-0.3 -0.989 16.8 151.5-136.9 145.5 8.9 28.7 -7.1 13 56 A S E - f 0 33B 5 19,-2.2 21,-1.1 -2,-0.3 86,-0.1 -0.963 53.2-108.0-161.0 174.4 6.6 28.9 -10.0 14 57 A D + 0 0 102 84,-0.5 85,-0.1 -2,-0.3 10,-0.1 -0.070 59.6 156.1-100.5 29.8 6.2 29.3 -13.8 15 58 A A - 0 0 25 17,-0.2 2,-0.4 83,-0.1 -2,-0.1 -0.275 35.5-136.0 -59.8 141.8 4.9 32.8 -13.5 16 59 A K > - 0 0 98 1,-0.1 3,-1.1 3,-0.0 12,-0.1 -0.826 7.2-141.4-105.0 141.1 5.3 35.0 -16.5 17 60 A A T 3 S+ 0 0 93 -2,-0.4 -1,-0.1 1,-0.2 -2,-0.0 0.704 101.8 57.7 -70.3 -20.2 6.5 38.6 -16.4 18 61 A Y T 3 S+ 0 0 177 2,-0.0 2,-0.5 6,-0.0 -1,-0.2 0.349 84.0 98.3 -96.5 5.5 4.1 39.6 -19.2 19 62 A D < - 0 0 56 -3,-1.1 -4,-0.0 1,-0.1 -3,-0.0 -0.842 50.9-168.3 -95.1 124.2 1.0 38.4 -17.3 20 63 A T + 0 0 115 -2,-0.5 73,-0.4 4,-0.1 2,-0.1 0.421 52.4 122.5 -86.3 -0.1 -1.1 41.1 -15.6 21 64 A E S > S- 0 0 18 1,-0.1 4,-2.3 71,-0.1 3,-0.4 -0.450 72.2-124.6 -62.8 136.1 -3.0 38.3 -13.9 22 65 A V H > S+ 0 0 11 71,-2.3 4,-2.3 1,-0.3 5,-0.2 0.777 106.3 51.7 -66.4 -33.5 -2.5 38.9 -10.1 23 66 A H H > S+ 0 0 2 70,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.906 113.0 48.2 -65.3 -40.4 -1.1 35.5 -9.2 24 67 A N H > S+ 0 0 12 -3,-0.4 4,-1.6 2,-0.2 -2,-0.2 0.920 111.4 49.5 -63.4 -44.6 1.5 35.9 -11.9 25 68 A V H X S+ 0 0 69 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.929 113.3 45.9 -62.1 -46.7 2.3 39.4 -10.8 26 69 A W H >X S+ 0 0 10 -4,-2.3 4,-1.8 1,-0.2 3,-0.9 0.937 113.0 49.2 -61.7 -48.2 2.8 38.4 -7.2 27 70 A A H 3X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.768 99.6 69.0 -63.3 -26.5 4.8 35.3 -8.1 28 71 A T H 3< S+ 0 0 72 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.844 114.9 23.9 -63.9 -35.3 7.0 37.4 -10.3 29 72 A H H << S+ 0 0 115 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.625 129.4 44.9-103.0 -17.7 8.6 39.3 -7.3 30 73 A A H < S+ 0 0 43 -4,-1.8 -19,-0.5 -5,-0.2 2,-0.2 0.761 109.2 51.2 -96.7 -29.0 8.0 36.7 -4.6 31 74 A a E < -f 11 0B 18 -4,-2.4 -19,-0.3 -5,-0.2 3,-0.1 -0.669 65.9-134.5-114.5 162.3 9.1 33.4 -6.3 32 75 A V E -f 12 0B 68 -21,-2.3 -19,-2.2 -2,-0.2 -17,-0.2 -0.578 49.4 -75.6 -99.2 169.7 12.0 32.0 -8.3 33 76 A P E -f 13 0B 109 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.359 63.0 -83.4 -65.4 151.5 11.6 30.0 -11.5 34 77 A T - 0 0 34 -21,-1.1 -21,-0.0 1,-0.2 -23,-0.0 -0.190 61.0 -84.5 -50.7 142.9 10.4 26.4 -11.2 35 78 A D - 0 0 41 1,-0.2 -1,-0.2 -3,-0.1 96,-0.0 -0.333 38.4-159.6 -55.4 115.8 13.2 24.0 -10.4 36 79 A P S S+ 0 0 128 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.877 85.5 27.9 -67.5 -36.2 14.8 23.1 -13.8 37 80 A N S S- 0 0 108 2,-0.0 2,-0.1 -3,-0.0 -2,-0.0 -0.714 79.6-171.7-129.0 80.2 16.4 19.8 -12.4 38 81 A P - 0 0 84 0, 0.0 2,-0.4 0, 0.0 91,-0.0 -0.438 4.3-160.7 -72.8 145.7 14.4 18.4 -9.5 39 82 A Q - 0 0 103 -2,-0.1 2,-0.6 2,-0.0 91,-0.3 -0.951 7.8-170.4-133.6 114.0 15.8 15.4 -7.6 40 83 A E - 0 0 100 -2,-0.4 2,-0.5 89,-0.2 89,-0.2 -0.905 10.6-166.2-100.6 122.7 13.8 13.0 -5.4 41 84 A V E -B 128 0A 77 87,-2.2 87,-2.7 -2,-0.6 2,-0.3 -0.945 14.5-136.2-113.8 124.8 15.9 10.7 -3.3 42 85 A K E -B 127 0A 95 -2,-0.5 2,-0.7 85,-0.2 85,-0.3 -0.604 13.7-139.9 -77.7 135.8 14.4 7.7 -1.6 43 86 A L E > -B 126 0A 35 83,-2.6 3,-0.9 -2,-0.3 83,-0.5 -0.879 20.9-140.4-100.5 112.8 15.5 7.1 2.0 44 87 A E T 3 S- 0 0 124 -2,-0.7 3,-0.1 1,-0.2 81,-0.1 -0.489 75.4 -0.6 -81.9 138.6 16.1 3.4 2.6 45 88 A N T 3 S+ 0 0 170 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.720 98.2 137.5 60.9 22.7 15.1 1.7 5.8 46 89 A V < - 0 0 52 -3,-0.9 80,-0.5 78,-0.2 2,-0.4 -0.880 34.3-172.4-105.3 128.0 13.9 5.0 7.1 47 90 A T - 0 0 81 -2,-0.5 2,-0.4 -3,-0.1 77,-0.2 -0.958 9.9-176.7-114.5 139.0 10.6 5.5 9.1 48 91 A E E -H 123 0C 36 75,-1.6 75,-1.6 -2,-0.4 2,-0.5 -0.999 23.2-128.9-141.4 137.1 9.4 9.0 9.9 49 92 A N E -H 122 0C 102 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.734 27.0-169.9 -87.6 126.9 6.5 10.4 11.9 50 93 A F E -H 121 0C 7 71,-2.3 71,-1.6 -2,-0.5 2,-0.2 -0.726 12.8-168.8-109.5 161.8 4.4 13.1 10.1 51 94 A N E > -H 120 0C 71 -2,-0.3 3,-1.3 283,-0.2 69,-0.2 -0.675 5.4-175.9-152.8 94.3 1.6 15.3 11.5 52 95 A M T 3 S+ 0 0 2 67,-2.2 3,-0.4 1,-0.3 68,-0.1 0.669 86.1 57.4 -66.4 -17.0 -0.4 17.2 8.9 53 96 A W T 3 S+ 0 0 25 1,-0.3 -1,-0.3 66,-0.2 2,-0.3 0.612 110.1 43.2 -90.8 -14.5 -2.3 19.0 11.6 54 97 A K S < S+ 0 0 154 -3,-1.3 2,-0.4 4,-0.0 -1,-0.3 -0.675 81.7 132.5-129.5 74.9 0.8 20.5 13.2 55 98 A N >> - 0 0 14 -3,-0.4 3,-1.2 -2,-0.3 4,-0.8 -0.974 46.2-155.9-135.0 117.8 2.9 21.6 10.2 56 99 A N H 3> S+ 0 0 43 -2,-0.4 4,-2.2 1,-0.3 5,-0.2 0.715 91.5 72.7 -66.1 -21.1 4.5 25.0 9.8 57 100 A M H 3> S+ 0 0 3 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.881 95.6 52.4 -58.5 -38.1 4.5 24.7 6.0 58 101 A V H <> S+ 0 0 4 -3,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.898 108.2 49.9 -65.2 -42.1 0.7 25.3 6.2 59 102 A E H X S+ 0 0 104 -4,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.883 111.1 49.0 -64.1 -40.0 1.2 28.5 8.3 60 103 A Q H X S+ 0 0 30 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.891 112.2 47.8 -70.6 -39.0 3.8 29.8 5.9 61 104 A M H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.936 108.4 55.4 -64.8 -45.4 1.5 29.2 2.9 62 105 A H H X S+ 0 0 10 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.904 108.6 48.1 -53.4 -45.8 -1.4 30.8 4.6 63 106 A E H X S+ 0 0 119 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.851 110.5 51.7 -64.7 -37.3 0.6 34.0 5.2 64 107 A D H X S+ 0 0 42 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.926 109.8 47.0 -67.7 -45.3 1.7 34.1 1.5 65 108 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.838 110.7 54.3 -67.6 -32.0 -1.8 33.7 0.0 66 109 A I H X S+ 0 0 35 -4,-1.7 4,-2.8 -5,-0.3 -1,-0.2 0.957 110.5 45.1 -61.4 -50.7 -3.0 36.4 2.5 67 110 A S H X S+ 0 0 42 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.859 111.4 55.1 -60.7 -36.5 -0.2 38.7 1.2 68 111 A L H X S+ 0 0 1 -4,-2.4 4,-1.5 1,-0.2 3,-0.5 0.958 113.2 39.9 -60.9 -52.2 -1.1 37.7 -2.4 69 112 A W H X S+ 0 0 7 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.883 111.7 56.6 -65.2 -40.4 -4.8 38.7 -1.9 70 113 A D H < S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.707 114.6 38.9 -70.4 -19.7 -4.0 41.8 0.1 71 114 A Q H < S+ 0 0 96 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.715 126.6 35.7 -92.9 -27.3 -1.9 43.2 -2.7 72 115 A S H < S+ 0 0 18 -4,-1.5 2,-1.0 1,-0.2 -3,-0.2 0.935 109.8 50.4 -96.3 -58.6 -4.1 42.0 -5.5 73 116 A L < - 0 0 13 -4,-2.1 -1,-0.2 -5,-0.2 18,-0.1 -0.759 65.6-175.3 -95.3 99.0 -7.8 42.2 -4.6 74 117 A K - 0 0 79 -2,-1.0 2,-0.1 16,-0.4 -4,-0.1 -0.832 12.7-148.5 -96.4 116.3 -8.6 45.6 -3.3 75 118 A P - 0 0 7 0, 0.0 209,-0.3 0, 0.0 12,-0.2 -0.471 18.5-127.0 -77.3 157.4 -12.1 46.2 -2.0 76 119 A b S S+ 0 0 23 207,-2.4 11,-1.5 1,-0.2 2,-0.3 0.801 96.0 15.9 -70.9 -30.6 -13.8 49.6 -2.4 77 120 A V E -IJ 86 283D 49 206,-1.4 206,-2.7 9,-0.2 2,-0.4 -0.995 67.5-169.4-144.1 144.1 -14.6 49.5 1.4 78 121 A K E -IJ 85 282D 53 7,-2.3 7,-2.0 -2,-0.3 2,-0.5 -0.988 5.5-160.8-141.5 129.5 -13.3 47.4 4.3 79 122 A L E +IJ 84 281D 62 202,-2.7 202,-1.8 -2,-0.4 2,-0.3 -0.940 21.9 156.4-113.6 119.2 -14.6 47.1 7.8 80 123 A T E > -I 83 0D 38 3,-2.3 3,-2.3 -2,-0.5 200,-0.1 -0.962 70.0 -14.6-144.4 124.7 -12.3 45.8 10.6 81 124 A G T 3 S- 0 0 83 -2,-0.3 3,-0.1 1,-0.3 199,-0.1 0.838 125.2 -55.6 54.9 37.9 -12.6 46.4 14.3 82 198 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.346 113.2 121.5 79.4 -7.1 -14.9 49.3 13.8 83 199 A S E < -I 80 0D 75 -3,-2.3 -3,-2.3 2,-0.0 2,-0.4 -0.780 49.5-153.9 -95.1 130.4 -12.4 51.0 11.5 84 200 A V E -I 79 0D 90 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.882 11.5-176.6-108.7 133.0 -13.5 51.8 8.0 85 201 A I E -I 78 0D 90 -7,-2.0 -7,-2.3 -2,-0.4 2,-0.3 -0.985 2.5-170.6-125.5 137.1 -11.1 52.1 5.0 86 202 A T E +I 77 0D 101 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.957 16.3 149.2-127.4 148.4 -12.0 53.1 1.4 87 203 A Q - 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