==== 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 21-APR-13 4KA2 . COMPND 2 MOLECULE: HIV-1 YU2 GP120; . 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) . 17298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 63.4 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 . 103 28.4 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 . 34 9.4 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 . 54 14.9 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 1 2 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 . 6 0 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 0 127 0, 0.0 2,-0.8 0, 0.0 339,-0.1 0.000 360.0 360.0 360.0-176.0 -18.6 -12.0 12.8 2 45 A W - 0 0 97 337,-0.1 2,-0.3 335,-0.1 337,-0.1 -0.872 360.0-154.0-105.9 106.1 -16.7 -14.8 11.1 3 46 A K - 0 0 68 -2,-0.8 335,-2.6 335,-0.5 2,-0.0 -0.569 27.2-105.9 -78.0 137.8 -14.6 -16.8 13.6 4 47 A E B +A 337 0A 95 -2,-0.3 2,-0.3 333,-0.2 333,-0.3 -0.370 52.9 174.3 -58.0 141.0 -11.6 -18.6 12.3 5 48 A A - 0 0 30 331,-1.8 2,-0.4 -3,-0.0 331,-0.2 -0.977 34.4-113.7-151.6 156.8 -12.4 -22.3 12.1 6 49 A T + 0 0 97 -2,-0.3 2,-0.3 50,-0.0 331,-0.0 -0.818 44.0 159.1 -94.8 134.7 -11.0 -25.7 11.0 7 50 A T - 0 0 18 -2,-0.4 2,-1.3 331,-0.0 329,-0.0 -0.909 51.2 -82.7-142.5 174.9 -12.9 -27.4 8.2 8 51 A T - 0 0 116 -2,-0.3 2,-0.1 52,-0.0 -2,-0.0 -0.682 47.8-160.0 -80.0 93.8 -12.4 -30.0 5.5 9 52 A L - 0 0 13 -2,-1.3 2,-0.3 94,-0.1 94,-0.2 -0.491 4.3-154.2 -68.7 145.4 -10.7 -28.1 2.8 10 53 A F E -E 102 0B 83 92,-1.9 92,-2.8 -2,-0.1 2,-0.3 -0.855 9.2-128.2-115.7 160.2 -10.9 -29.7 -0.7 11 54 A a E -Ef 101 31B 7 19,-0.5 21,-2.8 -2,-0.3 2,-0.3 -0.770 16.4-166.2-110.8 152.9 -8.5 -29.3 -3.5 12 55 A A E +Ef 100 32B 1 88,-2.1 88,-2.8 -2,-0.3 2,-0.3 -0.990 17.6 152.2-135.3 145.2 -9.0 -28.4 -7.2 13 56 A S E - f 0 33B 6 19,-2.4 21,-1.4 -2,-0.3 86,-0.1 -0.950 52.9-108.0-161.3 175.7 -6.7 -28.6 -10.1 14 57 A D + 0 0 107 84,-0.5 85,-0.1 -2,-0.3 10,-0.1 -0.066 59.9 153.4 -98.7 24.9 -6.3 -29.0 -13.9 15 58 A A - 0 0 23 17,-0.2 2,-0.4 83,-0.1 -2,-0.1 -0.250 35.7-139.7 -58.8 144.5 -5.0 -32.5 -13.5 16 59 A K > - 0 0 83 1,-0.1 3,-1.2 3,-0.1 12,-0.2 -0.908 9.5-140.1-113.5 142.7 -5.5 -34.7 -16.5 17 60 A A T 3 S+ 0 0 90 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.707 103.0 55.1 -67.6 -21.2 -6.6 -38.4 -16.4 18 61 A Y T 3 S+ 0 0 181 2,-0.0 2,-0.6 6,-0.0 -1,-0.3 0.456 85.7 93.3 -96.9 -1.5 -4.3 -39.2 -19.2 19 62 A D < - 0 0 59 -3,-1.2 -3,-0.1 1,-0.1 0, 0.0 -0.833 55.2-165.3 -97.8 115.8 -1.1 -37.8 -17.6 20 63 A T + 0 0 111 -2,-0.6 73,-0.4 4,-0.1 -1,-0.1 0.449 49.4 122.8 -85.2 3.4 0.9 -40.4 -15.7 21 64 A E S > S- 0 0 12 1,-0.1 4,-2.0 71,-0.1 73,-0.2 -0.348 73.1-118.5 -62.6 148.0 3.0 -37.8 -13.9 22 65 A V H > S+ 0 0 9 71,-2.4 4,-2.4 1,-0.2 5,-0.2 0.823 109.0 50.8 -71.7 -34.4 2.5 -38.4 -10.2 23 66 A H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.926 112.2 49.2 -65.5 -45.5 0.9 -35.0 -9.2 24 67 A N H > S+ 0 0 10 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.880 111.5 49.2 -56.9 -41.9 -1.6 -35.4 -12.0 25 68 A V H X S+ 0 0 82 -4,-2.0 4,-1.2 2,-0.2 3,-0.2 0.956 113.0 45.9 -67.7 -44.8 -2.4 -39.0 -10.9 26 69 A W H >X S+ 0 0 8 -4,-2.4 4,-2.7 1,-0.2 3,-0.7 0.933 113.6 49.7 -60.2 -49.8 -2.9 -38.0 -7.2 27 70 A A H 3X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.770 100.6 64.0 -61.1 -28.8 -5.0 -35.0 -8.1 28 71 A T H 3< S+ 0 0 70 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.864 116.0 29.7 -66.1 -34.2 -7.2 -37.0 -10.4 29 72 A H H << S+ 0 0 160 -4,-1.2 -2,-0.2 -3,-0.7 -1,-0.2 0.840 129.5 37.6 -89.6 -37.9 -8.4 -39.0 -7.4 30 73 A A H < S+ 0 0 41 -4,-2.7 -19,-0.5 -5,-0.2 2,-0.2 0.649 109.7 55.1 -94.0 -17.3 -8.1 -36.4 -4.6 31 74 A a E < -f 11 0B 17 -4,-2.2 -19,-0.3 -5,-0.2 3,-0.1 -0.728 65.7-132.0-121.0 161.8 -9.1 -33.1 -6.3 32 75 A V E -f 12 0B 68 -21,-2.8 -19,-2.4 -2,-0.2 -17,-0.2 -0.576 48.4 -77.0 -99.6 170.6 -12.0 -31.6 -8.2 33 76 A P E -f 13 0B 106 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.443 62.8 -86.6 -66.5 146.4 -11.6 -29.6 -11.4 34 77 A T - 0 0 34 -21,-1.4 -21,-0.1 1,-0.2 -23,-0.0 -0.140 60.7 -83.4 -47.3 145.6 -10.4 -26.0 -11.0 35 78 A D - 0 0 43 1,-0.2 -1,-0.2 -3,-0.1 96,-0.0 -0.370 38.1-160.4 -56.4 119.3 -13.3 -23.6 -10.3 36 79 A P S S+ 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.556 86.4 37.5 -81.7 -7.5 -14.7 -22.7 -13.7 37 80 A N S S- 0 0 124 2,-0.0 -2,-0.0 0, 0.0 -3,-0.0 -0.459 79.3-170.5-140.2 65.4 -16.4 -19.5 -12.3 38 81 A P - 0 0 103 0, 0.0 2,-0.3 0, 0.0 91,-0.0 -0.192 2.5-169.4 -53.4 145.5 -14.1 -17.9 -9.7 39 82 A Q - 0 0 105 92,-0.1 2,-0.4 2,-0.0 91,-0.4 -0.891 9.9-173.1-145.9 112.3 -15.7 -15.1 -7.6 40 83 A E - 0 0 104 -2,-0.3 2,-0.5 89,-0.2 89,-0.2 -0.860 11.6-162.4 -97.3 136.8 -13.7 -12.8 -5.3 41 84 A V E -B 128 0A 59 87,-2.3 87,-2.4 -2,-0.4 2,-0.3 -0.988 14.3-134.4-125.2 122.9 -15.9 -10.5 -3.3 42 85 A K E -B 127 0A 119 -2,-0.5 2,-0.7 85,-0.2 85,-0.2 -0.586 16.1-141.3 -74.2 135.1 -14.5 -7.4 -1.7 43 86 A L E > -B 126 0A 40 83,-2.5 3,-0.9 -2,-0.3 83,-0.5 -0.904 20.7-137.4 -98.5 113.1 -15.7 -7.0 1.9 44 87 A E T 3 S- 0 0 134 -2,-0.7 3,-0.1 1,-0.2 81,-0.1 -0.454 74.6 -2.7 -76.8 134.9 -16.4 -3.3 2.5 45 88 A N T 3 S+ 0 0 170 1,-0.2 2,-0.6 -2,-0.2 -1,-0.2 0.736 96.3 138.0 63.3 24.1 -15.3 -1.6 5.8 46 89 A V < - 0 0 41 -3,-0.9 80,-0.5 78,-0.2 2,-0.4 -0.909 33.7-173.3-107.1 122.5 -14.0 -4.9 7.1 47 90 A T - 0 0 94 -2,-0.6 2,-0.4 -3,-0.1 77,-0.2 -0.956 12.3-177.6-104.5 137.7 -10.8 -5.2 9.0 48 91 A E E -H 123 0C 29 75,-1.9 75,-2.0 -2,-0.4 2,-0.4 -0.996 23.2-126.8-138.7 135.2 -9.7 -8.7 9.9 49 92 A N E -H 122 0C 103 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.674 26.8-170.1 -81.7 135.8 -6.7 -10.1 11.8 50 93 A F E -H 121 0C 9 71,-2.2 71,-2.2 -2,-0.4 2,-0.2 -0.812 13.9-169.9-114.8 161.2 -4.5 -12.7 10.1 51 94 A N E > -H 120 0C 70 -2,-0.3 3,-1.3 69,-0.2 69,-0.2 -0.682 4.0-175.1-151.4 98.3 -1.8 -14.9 11.5 52 95 A M T 3 S+ 0 0 3 67,-2.5 3,-0.3 1,-0.3 68,-0.1 0.639 84.0 63.1 -68.3 -15.7 0.3 -16.7 8.9 53 96 A W T 3 S+ 0 0 12 1,-0.3 2,-0.3 66,-0.2 -1,-0.3 0.627 109.5 37.8 -87.5 -13.4 2.2 -18.5 11.7 54 97 A K S < S+ 0 0 129 -3,-1.3 2,-0.4 4,-0.0 -1,-0.3 -0.707 80.4 135.3-137.5 80.9 -0.9 -20.3 13.0 55 98 A N >> - 0 0 6 -3,-0.3 3,-1.7 -2,-0.3 4,-0.7 -0.970 44.8-153.9-137.7 111.6 -3.0 -21.2 10.0 56 99 A N H 3> S+ 0 0 53 -2,-0.4 4,-2.3 1,-0.3 5,-0.2 0.676 91.6 73.9 -65.9 -18.0 -4.5 -24.6 9.8 57 100 A M H 3> S+ 0 0 6 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.874 93.9 55.4 -57.0 -37.7 -4.5 -24.4 6.0 58 101 A V H <> S+ 0 0 0 -3,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.935 107.5 47.5 -61.2 -45.4 -0.8 -24.9 6.2 59 102 A E H X S+ 0 0 70 -4,-0.7 4,-2.3 2,-0.2 -2,-0.2 0.878 111.3 50.9 -67.1 -39.0 -1.3 -28.2 8.2 60 103 A Q H X S+ 0 0 41 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.919 111.6 46.6 -66.8 -41.1 -3.9 -29.5 5.7 61 104 A M H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.909 109.7 55.8 -63.9 -39.0 -1.6 -28.8 2.8 62 105 A H H X S+ 0 0 6 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.957 108.4 45.9 -58.9 -47.9 1.2 -30.4 4.6 63 106 A E H X S+ 0 0 115 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.866 111.3 53.5 -66.2 -36.0 -0.7 -33.6 5.1 64 107 A D H X S+ 0 0 43 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.922 110.0 46.9 -60.7 -44.6 -1.9 -33.6 1.4 65 108 A I H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.886 109.6 53.4 -70.7 -36.1 1.6 -33.3 0.1 66 109 A I H X S+ 0 0 19 -4,-2.3 4,-3.3 -5,-0.2 5,-0.2 0.939 111.2 47.7 -56.9 -44.6 2.9 -36.1 2.4 67 110 A S H X S+ 0 0 32 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.911 109.9 52.1 -64.0 -43.4 0.1 -38.3 1.0 68 111 A L H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 5,-0.2 0.934 115.0 41.9 -58.5 -49.4 1.0 -37.4 -2.5 69 112 A W H X S+ 0 0 6 -4,-2.6 4,-2.9 1,-0.2 3,-0.2 0.938 113.1 51.8 -63.7 -46.7 4.7 -38.3 -2.0 70 113 A D H < S+ 0 0 61 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.824 116.2 41.0 -64.7 -29.9 4.0 -41.4 0.0 71 114 A Q H < S+ 0 0 104 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.764 126.1 33.6 -82.9 -25.6 1.6 -42.7 -2.7 72 115 A S H < S+ 0 0 17 -4,-1.4 2,-0.9 -3,-0.2 -2,-0.2 0.845 112.2 49.9-102.2 -44.3 3.8 -41.6 -5.6 73 116 A L < - 0 0 11 -4,-2.9 -1,-0.2 -5,-0.2 18,-0.1 -0.754 68.3-174.7-112.1 85.6 7.5 -41.9 -4.7 74 117 A K - 0 0 84 -2,-0.9 2,-0.2 16,-0.3 -4,-0.1 -0.690 13.1-146.2 -89.4 120.8 8.1 -45.3 -3.3 75 118 A P - 0 0 9 0, 0.0 210,-0.3 0, 0.0 12,-0.2 -0.533 16.9-129.1 -76.7 156.3 11.6 -46.0 -1.9 76 119 A b S S+ 0 0 29 208,-2.1 11,-1.5 1,-0.2 2,-0.3 0.788 96.2 17.5 -72.1 -30.2 13.1 -49.5 -2.3 77 120 A V E -IJ 86 284D 40 207,-1.4 207,-2.5 9,-0.2 2,-0.4 -0.993 68.6-170.6-141.3 139.3 14.0 -49.4 1.5 78 121 A K E -IJ 85 283D 57 7,-2.7 7,-2.3 -2,-0.3 2,-0.5 -0.997 5.0-162.0-134.7 137.8 12.6 -47.2 4.3 79 122 A L E +IJ 84 282D 54 203,-2.9 203,-1.8 -2,-0.4 2,-0.4 -0.984 20.3 158.0-121.2 120.3 14.0 -47.0 7.8 80 123 A T E > S-I 83 0D 38 3,-2.2 3,-2.2 -2,-0.5 201,-0.1 -0.971 70.8 -9.1-143.3 127.0 11.8 -45.5 10.5 81 124 A G T 3 S- 0 0 79 -2,-0.4 3,-0.1 199,-0.3 200,-0.1 0.855 126.1 -56.7 57.7 40.1 12.1 -46.1 14.2 82 198 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.515 113.9 117.3 71.5 3.5 14.7 -48.9 13.7 83 199 A S E < -I 80 0D 79 -3,-2.2 -3,-2.2 2,-0.0 2,-0.5 -0.901 51.8-151.1-107.3 135.5 12.2 -50.8 11.5 84 200 A V E -I 79 0D 91 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.891 12.7-177.7-112.5 130.7 12.9 -51.5 7.9 85 201 A I E -I 78 0D 98 -7,-2.3 -7,-2.7 -2,-0.5 2,-0.3 -0.948 5.1-169.0-118.9 142.7 10.4 -52.0 5.1 86 202 A T E +I 77 0D 98 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.963 16.4 149.9-129.9 151.5 11.3 -52.8 1.5 87 203 A Q - 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