==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/INHIBITOR 03-FEB-12 4DKR . COMPND 2 MOLECULE: HIV-1 GP120 CORE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR Y.D.KWON,J.M.LALONDE,D.M.JONES,A.W.SUN,J.R.COURTER,T.SOETA, . 678 6 14 8 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31539.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 449 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 190 28.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 4 0.6 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 . 92 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 2 0 0 0 2 2 0 0 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 6 1 18 7 4 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 4 2 0 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 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 0 115 0, 0.0 340,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 130.9 9.4 18.7 24.1 2 45 A W E -A 340 0A 77 338,-0.2 2,-0.3 105,-0.0 338,-0.2 -0.901 360.0-155.2-146.1 173.8 12.0 16.0 24.9 3 46 A K E -A 339 0A 121 336,-1.3 336,-2.9 -2,-0.3 2,-0.1 -0.986 38.1 -83.0-151.7 155.9 14.1 13.2 23.3 4 47 A D E +A 338 0A 99 -2,-0.3 2,-0.3 334,-0.2 334,-0.2 -0.355 60.5 153.9 -60.1 135.3 15.8 10.0 24.4 5 48 A A - 0 0 17 332,-1.7 2,-0.4 -2,-0.1 332,-0.2 -0.990 38.7-129.3-160.2 156.7 19.2 10.6 26.1 6 49 A D + 0 0 110 -2,-0.3 2,-0.3 330,-0.1 332,-0.0 -0.910 34.1 160.7-109.9 142.7 21.7 9.2 28.6 7 50 A T - 0 0 26 -2,-0.4 2,-0.6 331,-0.0 330,-0.0 -0.946 48.2 -74.5-149.9 171.5 23.1 11.2 31.4 8 51 A T - 0 0 111 -2,-0.3 2,-0.2 95,-0.0 -2,-0.0 -0.605 51.4-157.9 -71.8 114.6 24.8 10.9 34.8 9 52 A L - 0 0 24 -2,-0.6 2,-0.3 94,-0.1 94,-0.2 -0.529 3.3-152.9 -88.2 158.6 22.2 9.7 37.3 10 53 A F E -E 102 0B 87 92,-2.1 92,-3.0 -2,-0.2 2,-0.3 -0.843 14.1-123.9-122.7 168.8 22.4 10.2 41.1 11 54 A a E -E 101 0B 7 19,-0.5 21,-2.3 -2,-0.3 2,-0.3 -0.816 15.0-164.8-117.6 154.6 20.9 8.1 43.8 12 55 A A E +Ef 100 32B 4 88,-2.1 88,-3.2 -2,-0.3 2,-0.3 -0.968 17.5 156.9-131.7 149.3 18.6 8.7 46.8 13 56 A S E - f 0 33B 6 19,-2.1 21,-0.7 -2,-0.3 86,-0.1 -0.972 48.2-118.6-160.4 170.4 17.9 6.5 49.8 14 57 A D + 0 0 112 84,-0.5 85,-0.1 -2,-0.3 10,-0.1 -0.052 57.4 155.0-105.9 30.2 16.7 6.5 53.4 15 58 A A - 0 0 27 83,-0.1 2,-0.5 8,-0.1 -2,-0.1 -0.155 41.2-125.3 -58.6 150.1 20.0 5.1 54.7 16 59 A K > - 0 0 111 1,-0.1 3,-1.3 2,-0.0 12,-0.2 -0.867 3.5-148.7-103.0 131.6 21.0 5.7 58.3 17 60 A A T 3 S+ 0 0 86 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.718 98.1 55.8 -69.0 -21.3 24.3 7.3 59.1 18 61 A H T 3 S+ 0 0 155 2,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.371 85.8 105.4 -94.5 4.3 24.6 5.5 62.4 19 62 A E < - 0 0 78 -3,-1.3 -4,-0.0 1,-0.1 0, 0.0 -0.648 54.2-161.2 -86.8 141.0 24.2 2.0 60.8 20 63 A T + 0 0 113 -2,-0.3 73,-0.4 4,-0.1 -1,-0.1 0.538 58.0 118.0 -92.0 -10.7 27.2 -0.3 60.4 21 64 A E S > S- 0 0 8 1,-0.1 4,-2.2 71,-0.1 3,-0.3 -0.370 71.4-128.8 -59.5 134.0 25.2 -2.3 57.7 22 65 A V H > S+ 0 0 14 71,-2.6 4,-2.4 1,-0.2 5,-0.2 0.772 103.2 51.9 -66.5 -33.7 27.1 -2.0 54.5 23 66 A H H > S+ 0 0 1 70,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.903 112.3 48.9 -67.4 -40.7 24.3 -0.8 52.2 24 67 A N H > S+ 0 0 15 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.914 111.3 49.4 -60.7 -45.7 23.5 1.9 54.6 25 68 A V H X S+ 0 0 61 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.924 113.4 45.9 -61.4 -46.3 27.2 2.9 54.8 26 69 A W H >X S+ 0 0 17 -4,-2.4 4,-1.6 1,-0.2 3,-0.5 0.950 114.6 46.5 -61.8 -50.4 27.6 3.0 51.0 27 70 A A H 3X S+ 0 0 1 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.791 106.0 60.3 -65.5 -29.5 24.3 5.0 50.5 28 71 A T H 3< S+ 0 0 51 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.875 117.0 31.6 -63.6 -36.5 25.2 7.4 53.3 29 72 A H H << S+ 0 0 156 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.595 129.9 36.2 -97.6 -12.9 28.4 8.4 51.4 30 73 A A H < S+ 0 0 51 -4,-1.6 -19,-0.5 -5,-0.1 2,-0.3 0.537 111.9 49.8-118.8 -11.2 27.1 7.9 47.8 31 74 A a < - 0 0 19 -4,-2.1 -19,-0.2 -5,-0.2 3,-0.1 -0.812 66.6-128.6-128.0 166.4 23.4 9.0 47.9 32 75 A V E -f 12 0B 73 -21,-2.3 -19,-2.1 -2,-0.3 -3,-0.0 -0.667 43.9 -83.3-104.4 165.1 21.2 11.9 49.0 33 76 A P E -f 13 0B 111 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.295 53.1 -99.7 -62.9 156.7 18.1 11.7 51.2 34 77 A T - 0 0 35 -21,-0.7 3,-0.1 -22,-0.1 -23,-0.0 -0.357 36.2-101.3 -74.7 157.6 14.8 10.8 49.4 35 78 A D - 0 0 98 1,-0.2 -1,-0.1 -2,-0.1 96,-0.0 -0.725 24.4-154.5 -80.0 118.7 12.2 13.5 48.5 36 79 A P S S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.809 92.6 34.0 -64.0 -30.8 9.4 13.3 51.2 37 80 A N S S- 0 0 138 -3,-0.1 2,-0.1 2,-0.0 -2,-0.0 -0.647 81.8-176.1-126.4 75.8 7.0 14.8 48.6 38 81 A P - 0 0 99 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 -0.410 18.5-133.8 -71.5 146.3 7.9 13.5 45.2 39 82 A Q - 0 0 129 -2,-0.1 91,-0.5 2,-0.0 2,-0.4 -0.865 18.5-172.1-106.3 135.0 5.9 14.8 42.2 40 83 A E E -B 129 0A 85 -2,-0.4 2,-0.6 89,-0.1 89,-0.2 -0.992 6.1-160.8-124.9 128.4 4.5 12.6 39.4 41 84 A I E -B 128 0A 81 87,-2.2 87,-2.5 -2,-0.4 2,-0.5 -0.925 10.3-145.7-114.2 113.9 2.9 14.1 36.3 42 85 A H E -B 127 0A 129 -2,-0.6 2,-0.4 85,-0.2 85,-0.3 -0.660 19.3-139.4 -78.6 120.2 0.6 11.9 34.2 43 86 A L - 0 0 36 83,-2.6 83,-0.5 -2,-0.5 3,-0.4 -0.643 10.8-141.5 -86.1 133.1 1.0 12.8 30.5 44 87 A E S S- 0 0 174 -2,-0.4 3,-0.1 1,-0.2 81,-0.1 -0.749 76.9 -1.0 -96.4 139.2 -2.1 13.0 28.3 45 88 A N S S+ 0 0 161 -2,-0.4 2,-0.5 1,-0.2 -1,-0.2 0.738 94.4 140.6 59.9 26.6 -2.2 11.7 24.7 46 89 A V - 0 0 31 -3,-0.4 2,-0.5 78,-0.3 80,-0.4 -0.893 33.3-170.3-108.6 122.2 1.5 10.8 24.9 47 90 A T + 0 0 71 -2,-0.5 2,-0.4 -3,-0.1 77,-0.2 -0.947 11.5 179.6-110.1 123.2 2.9 7.7 23.3 48 91 A E E -H 123 0C 29 75,-1.7 75,-2.4 -2,-0.5 2,-0.4 -0.958 23.0-131.9-125.9 141.5 6.5 6.7 24.1 49 92 A N E -H 122 0C 103 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.758 25.2-170.3 -90.7 134.6 8.6 3.8 23.0 50 93 A F E -H 121 0C 9 71,-2.6 71,-1.9 -2,-0.4 2,-0.2 -0.859 15.5-172.6-119.6 157.1 10.6 1.8 25.6 51 94 A N E > -H 120 0C 67 -2,-0.3 3,-1.6 69,-0.2 69,-0.2 -0.691 3.9-175.4-149.7 95.1 13.3 -0.8 25.4 52 95 A M T 3 S+ 0 0 2 67,-2.4 3,-0.4 1,-0.3 68,-0.1 0.704 86.2 59.8 -61.5 -21.3 14.2 -2.4 28.7 53 96 A W T 3 S+ 0 0 18 1,-0.3 -1,-0.3 66,-0.2 2,-0.1 0.568 109.4 41.4 -88.7 -10.2 17.0 -4.4 27.0 54 97 A K S < S+ 0 0 147 -3,-1.6 2,-0.5 4,-0.0 -1,-0.3 -0.600 82.8 132.1-132.3 71.4 18.8 -1.3 25.8 55 98 A N >> - 0 0 17 -3,-0.4 3,-1.9 -2,-0.1 4,-0.7 -0.950 45.4-157.2-133.5 111.0 18.6 1.0 28.8 56 99 A N H 3> S+ 0 0 52 -2,-0.5 4,-2.0 1,-0.3 5,-0.2 0.683 89.7 73.8 -63.0 -19.0 21.6 2.8 30.2 57 100 A M H 3> S+ 0 0 3 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.827 94.6 54.3 -60.9 -31.5 19.9 3.1 33.6 58 101 A V H <> S+ 0 0 0 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.910 105.9 49.7 -68.9 -44.9 20.7 -0.6 34.0 59 102 A E H X S+ 0 0 55 -4,-0.7 4,-1.8 1,-0.2 -2,-0.2 0.876 111.6 50.5 -60.5 -38.5 24.4 -0.2 33.3 60 103 A Q H X S+ 0 0 28 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.884 109.4 48.8 -70.3 -39.0 24.6 2.6 35.8 61 104 A M H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.915 108.8 54.6 -65.4 -41.7 22.9 0.6 38.6 62 105 A Q H X S+ 0 0 20 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.901 106.3 52.0 -55.7 -43.5 25.3 -2.3 37.8 63 106 A E H X S+ 0 0 125 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.888 110.0 49.4 -62.4 -39.6 28.2 0.1 38.4 64 107 A D H X S+ 0 0 42 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.926 111.9 46.5 -63.5 -47.8 26.8 1.2 41.7 65 108 A V H X S+ 0 0 4 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.873 111.9 51.2 -67.8 -36.9 26.3 -2.3 43.0 66 109 A I H X S+ 0 0 56 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.924 112.2 47.4 -62.6 -44.2 29.7 -3.4 41.9 67 110 A S H X S+ 0 0 41 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.900 111.5 51.3 -62.8 -41.9 31.2 -0.4 43.7 68 111 A L H X S+ 0 0 5 -4,-2.5 4,-0.8 1,-0.2 3,-0.4 0.947 113.0 43.5 -61.1 -51.5 29.1 -1.2 46.8 69 112 A W H X S+ 0 0 3 -4,-2.6 4,-1.9 1,-0.2 3,-0.5 0.856 109.5 58.2 -63.2 -36.6 30.2 -4.8 47.0 70 113 A D H < S+ 0 0 95 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.833 113.2 38.5 -63.8 -33.0 33.9 -3.9 46.3 71 114 A Q H < S+ 0 0 110 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.537 131.0 27.8 -92.1 -8.7 33.9 -1.6 49.3 72 115 A S H < S+ 0 0 16 -4,-0.8 2,-0.9 -3,-0.5 -3,-0.2 0.782 113.1 48.6-120.9 -54.9 31.9 -4.0 51.5 73 116 A L < + 0 0 15 -4,-1.9 -1,-0.2 -5,-0.2 18,-0.1 -0.791 68.0 177.8-103.9 93.6 32.1 -7.7 50.7 74 117 A Q - 0 0 70 -2,-0.9 211,-0.3 16,-0.3 -4,-0.1 -0.854 19.6-140.3-107.0 123.3 35.7 -8.6 50.3 75 118 A P - 0 0 4 0, 0.0 209,-0.3 0, 0.0 12,-0.1 -0.343 18.5-123.9 -73.2 157.9 37.0 -12.1 49.6 76 119 A b S S+ 0 0 23 207,-2.5 11,-2.3 1,-0.2 2,-0.4 0.884 97.1 20.3 -70.9 -41.9 40.1 -13.5 51.3 77 120 A V E S-IJ 86 283D 31 206,-1.4 206,-2.0 9,-0.2 2,-0.5 -0.992 70.6-155.5-129.8 141.3 41.8 -14.3 48.0 78 121 A K E -IJ 85 282D 39 7,-1.8 7,-1.9 -2,-0.4 2,-0.7 -0.964 0.5-162.0-119.0 127.9 41.0 -12.9 44.6 79 122 A L E +IJ 84 281D 59 202,-2.6 202,-1.1 -2,-0.5 5,-0.2 -0.828 29.5 146.7-112.8 93.4 41.8 -14.8 41.4 80 123 A T S S- 0 0 65 3,-0.8 201,-0.2 -2,-0.7 -1,-0.1 0.659 74.2 -23.6 -91.1-113.5 41.9 -12.4 38.4 81 124 A G S S- 0 0 81 2,-0.1 3,-0.1 199,-0.1 199,-0.1 -0.141 117.9 -60.5 -96.1 38.1 44.2 -12.8 35.4 82 198 A G S S+ 0 0 70 1,-0.2 2,-1.1 0, 0.0 -1,-0.1 0.246 109.2 120.2 101.9 -9.9 46.7 -14.8 37.4 83 199 A S - 0 0 66 2,-0.0 -3,-0.8 0, 0.0 2,-0.3 -0.744 53.5-154.2 -91.8 94.8 47.4 -12.0 39.8 84 200 A V E -I 79 0D 77 -2,-1.1 2,-0.6 -5,-0.2 -5,-0.2 -0.527 6.8-162.7 -73.0 127.5 46.4 -13.5 43.2 85 201 A I E -I 78 0D 76 -7,-1.9 -7,-1.8 -2,-0.3 2,-0.5 -0.944 2.8-166.2-115.8 114.3 45.4 -10.9 45.8 86 202 A K E +I 77 0D 161 -2,-0.6 2,-0.3 -9,-0.2 -9,-0.2 -0.857 25.0 150.0 -97.5 130.4 45.4 -11.9 49.5 87 203 A Q - 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