==== 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 4DKQ . COMPND 2 MOLECULE: CLADE A/E 93TH057 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, . 339 3 6 3 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16166.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 28.3 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 . 2 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 . 46 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 13.6 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 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 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 . 3 0 9 4 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 0 2 1 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 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 0 126 0, 0.0 340,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 155.7 -23.9 17.3 -0.1 2 45 A W E -A 340 0A 68 338,-0.2 2,-0.3 339,-0.1 338,-0.2 -0.875 360.0-142.2-152.2 173.8 -20.9 15.0 0.4 3 46 A K E -A 339 0A 128 336,-1.4 336,-3.1 -2,-0.3 2,-0.0 -0.990 38.4 -87.9-147.4 151.5 -18.5 12.5 -1.3 4 47 A D E +A 338 0A 104 -2,-0.3 2,-0.3 334,-0.2 334,-0.2 -0.340 59.6 162.5 -58.5 137.3 -16.8 9.3 -0.3 5 48 A A - 0 0 18 332,-1.9 2,-0.4 2,-0.0 332,-0.2 -0.996 36.1-131.4-156.6 155.3 -13.5 10.1 1.4 6 49 A D + 0 0 119 -2,-0.3 2,-0.3 50,-0.0 49,-0.0 -0.884 35.7 149.6-106.7 143.7 -10.7 8.7 3.6 7 50 A T - 0 0 38 -2,-0.4 2,-0.4 332,-0.0 -2,-0.0 -0.966 52.4 -80.3-161.5 163.9 -9.4 10.6 6.6 8 51 A T - 0 0 110 -2,-0.3 2,-0.1 1,-0.0 49,-0.0 -0.592 47.0-153.4 -75.0 123.6 -7.8 9.8 10.0 9 52 A L - 0 0 17 -2,-0.4 2,-0.3 94,-0.1 94,-0.2 -0.409 1.0-142.6 -85.4 165.4 -10.5 8.9 12.5 10 53 A F E -E 102 0B 76 92,-2.3 92,-2.9 -2,-0.1 2,-0.3 -0.828 16.0-124.9-119.6 169.8 -10.3 9.3 16.3 11 54 A a E -E 101 0B 7 19,-0.5 21,-2.6 -2,-0.3 2,-0.3 -0.849 17.1-167.2-116.9 153.1 -11.6 7.0 18.9 12 55 A A E +Ef 100 32B 4 88,-2.0 88,-3.0 -2,-0.3 2,-0.3 -0.974 16.6 155.9-134.4 149.5 -13.9 7.6 21.9 13 56 A S E - f 0 33B 9 19,-2.0 21,-0.6 -2,-0.3 86,-0.1 -0.970 49.9-116.8-162.1 170.4 -14.7 5.4 24.8 14 57 A D + 0 0 99 84,-0.4 85,-0.1 -2,-0.3 10,-0.1 -0.078 55.3 161.5-106.4 30.9 -15.9 5.2 28.4 15 58 A A - 0 0 25 83,-0.1 2,-0.5 1,-0.1 -2,-0.1 -0.158 39.5-122.6 -53.4 143.8 -12.5 3.8 29.6 16 59 A K > - 0 0 98 1,-0.1 3,-1.2 5,-0.1 12,-0.2 -0.817 9.1-152.4 -95.3 124.3 -11.8 4.1 33.4 17 60 A A T 3 S+ 0 0 86 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.1 0.703 95.9 53.4 -68.9 -20.4 -8.6 6.1 34.2 18 61 A H T 3 S+ 0 0 155 2,-0.0 -1,-0.3 6,-0.0 2,-0.2 0.469 88.6 103.6 -92.7 -4.4 -8.2 4.1 37.5 19 62 A E < - 0 0 76 -3,-1.2 -4,-0.0 1,-0.1 0, 0.0 -0.537 53.9-162.4 -79.9 144.2 -8.4 0.7 35.8 20 63 A T + 0 0 110 -2,-0.2 73,-0.4 4,-0.1 -1,-0.1 0.543 55.6 120.1 -95.3 -13.2 -5.3 -1.4 35.2 21 64 A E S > S- 0 0 7 1,-0.1 4,-2.2 71,-0.1 73,-0.2 -0.280 71.2-126.3 -53.6 137.8 -7.2 -3.5 32.6 22 65 A V H > S+ 0 0 13 71,-2.4 4,-2.5 1,-0.2 5,-0.2 0.797 103.8 50.4 -71.1 -33.4 -5.2 -3.0 29.3 23 66 A H H > S+ 0 0 1 2,-0.2 4,-2.4 70,-0.2 -1,-0.2 0.887 113.0 49.5 -67.6 -39.2 -8.0 -1.9 27.0 24 67 A N H > S+ 0 0 16 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.921 112.0 47.8 -61.7 -46.7 -9.0 0.7 29.6 25 68 A V H X S+ 0 0 59 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.928 112.7 48.1 -61.8 -47.5 -5.4 1.9 29.9 26 69 A W H >X S+ 0 0 13 -4,-2.5 4,-2.0 1,-0.2 3,-0.7 0.938 114.3 45.6 -57.9 -49.6 -4.9 2.1 26.1 27 70 A A H 3X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.825 104.1 62.6 -67.1 -32.6 -8.1 4.0 25.5 28 71 A T H 3< S+ 0 0 55 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.837 117.3 30.6 -59.4 -31.1 -7.4 6.4 28.4 29 72 A H H << S+ 0 0 152 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.2 0.681 128.9 36.8-100.4 -23.1 -4.3 7.5 26.5 30 73 A A H < S+ 0 0 51 -4,-2.0 -19,-0.5 -5,-0.2 2,-0.3 0.558 110.9 52.0-109.8 -11.6 -5.5 7.1 22.9 31 74 A a < - 0 0 17 -4,-2.3 -19,-0.3 -5,-0.2 68,-0.0 -0.778 66.4-130.8-126.2 166.7 -9.2 8.1 22.9 32 75 A V E -f 12 0B 72 -21,-2.6 -19,-2.0 -2,-0.3 -2,-0.0 -0.654 42.8 -77.9-109.0 170.3 -11.4 10.9 24.0 33 76 A P E -f 13 0B 113 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.292 50.2-109.6 -65.3 152.9 -14.7 10.8 26.1 34 77 A T - 0 0 37 -21,-0.6 -21,-0.0 -22,-0.1 3,-0.0 -0.326 29.4-105.2 -77.1 164.6 -17.9 9.7 24.4 35 78 A D - 0 0 81 1,-0.1 -1,-0.1 -2,-0.1 -23,-0.0 -0.838 20.7-157.4 -92.0 119.4 -20.8 12.1 23.6 36 79 A P S S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.670 92.4 40.5 -70.8 -16.0 -23.7 11.5 26.1 37 80 A N S S- 0 0 128 2,-0.0 0, 0.0 -3,-0.0 0, 0.0 -0.465 82.1-174.6-130.5 62.4 -26.1 13.0 23.6 38 81 A P - 0 0 99 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 -0.270 17.7-134.9 -62.9 139.9 -25.1 11.7 20.1 39 82 A Q - 0 0 162 2,-0.0 91,-0.5 0, 0.0 2,-0.4 -0.802 20.7-176.7 -97.5 134.6 -27.0 13.1 17.1 40 83 A E E -B 129 0A 108 -2,-0.4 2,-0.5 89,-0.1 89,-0.2 -0.979 7.3-162.8-132.6 121.6 -28.2 10.8 14.3 41 84 A I E -B 128 0A 99 87,-2.2 87,-2.5 -2,-0.4 2,-0.4 -0.904 12.2-141.5-109.8 120.8 -29.9 12.3 11.2 42 85 A H E -B 127 0A 98 -2,-0.5 2,-0.9 85,-0.2 85,-0.2 -0.668 18.4-136.2 -77.1 129.7 -32.0 10.2 8.9 43 86 A L > - 0 0 22 83,-2.6 3,-1.3 -2,-0.4 83,-0.5 -0.773 19.5-134.8 -91.2 106.5 -31.4 11.3 5.3 44 87 A E T 3 S- 0 0 159 -2,-0.9 3,-0.1 1,-0.3 81,-0.1 -0.367 79.5 -7.5 -65.1 134.6 -34.8 11.5 3.6 45 88 A N T 3 S+ 0 0 173 1,-0.2 2,-0.5 79,-0.1 -1,-0.3 0.801 96.3 140.5 48.4 37.8 -34.9 9.9 0.1 46 89 A V < - 0 0 33 -3,-1.3 80,-0.5 78,-0.3 2,-0.5 -0.944 33.3-168.4-111.7 128.3 -31.1 9.3 -0.0 47 90 A T - 0 0 60 -2,-0.5 2,-0.4 -3,-0.1 77,-0.2 -0.969 11.4-176.7-110.8 127.9 -29.7 6.2 -1.5 48 91 A E E -H 123 0C 30 75,-1.8 75,-2.0 -2,-0.5 2,-0.4 -0.960 21.3-129.6-125.6 143.3 -26.0 5.5 -0.9 49 92 A N E -H 122 0C 104 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.744 24.8-172.0 -89.5 137.4 -23.7 2.8 -2.0 50 93 A F E -H 121 0C 8 71,-2.4 71,-2.7 -2,-0.4 2,-0.3 -0.903 14.1-169.6-121.7 154.1 -21.5 0.9 0.5 51 94 A N E > -H 120 0C 59 -2,-0.3 3,-1.9 69,-0.2 69,-0.2 -0.747 2.2-172.7-143.3 97.3 -18.7 -1.6 0.0 52 95 A M T 3 S+ 0 0 2 67,-2.8 3,-0.4 1,-0.3 68,-0.1 0.706 84.9 61.7 -61.8 -20.7 -17.6 -3.3 3.3 53 96 A W T 3 S+ 0 0 19 1,-0.3 -1,-0.3 66,-0.2 2,-0.2 0.523 108.3 42.1 -87.8 -6.7 -14.7 -5.0 1.5 54 97 A K S < S+ 0 0 150 -3,-1.9 2,-0.4 4,-0.0 -1,-0.3 -0.639 80.8 130.3-136.7 75.0 -13.1 -1.7 0.6 55 98 A N >> - 0 0 19 -3,-0.4 3,-1.9 -2,-0.2 4,-0.7 -0.929 44.7-158.2-137.4 106.7 -13.5 0.3 3.7 56 99 A N H 3> S+ 0 0 52 -2,-0.4 4,-1.8 1,-0.3 5,-0.1 0.624 88.1 75.6 -64.3 -14.3 -10.5 2.2 5.1 57 100 A M H 3> S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.839 92.5 56.0 -61.0 -34.2 -12.2 2.3 8.6 58 101 A V H <> S+ 0 0 0 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.918 105.8 48.3 -63.7 -46.9 -11.3 -1.4 8.8 59 102 A E H X S+ 0 0 48 -4,-0.7 4,-2.4 1,-0.2 -1,-0.2 0.882 111.9 51.1 -61.2 -38.5 -7.6 -0.8 8.3 60 103 A Q H X S+ 0 0 22 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.897 109.6 48.0 -68.9 -40.9 -7.7 2.0 10.9 61 104 A M H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.918 111.1 52.7 -64.0 -41.2 -9.3 -0.2 13.5 62 105 A Q H X S+ 0 0 18 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.926 106.5 52.5 -57.7 -47.1 -6.7 -2.9 12.7 63 106 A E H X S+ 0 0 120 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.909 110.1 49.8 -55.7 -42.5 -3.9 -0.3 13.2 64 107 A D H X S+ 0 0 44 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.921 111.1 46.3 -62.6 -47.7 -5.4 0.5 16.7 65 108 A V H X S+ 0 0 4 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.875 110.9 53.0 -68.1 -35.2 -5.7 -3.0 17.9 66 109 A I H X S+ 0 0 49 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.936 111.0 47.5 -61.2 -45.2 -2.2 -3.9 16.7 67 110 A S H X S+ 0 0 42 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.918 112.4 49.6 -61.5 -44.7 -1.0 -0.9 18.7 68 111 A L H X S+ 0 0 5 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.944 114.4 43.7 -59.6 -48.6 -3.0 -1.9 21.7 69 112 A W H X S+ 0 0 9 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.841 110.9 55.7 -68.2 -32.4 -1.7 -5.5 21.6 70 113 A D H < S+ 0 0 71 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.853 116.2 36.4 -69.0 -32.8 1.9 -4.4 21.0 71 114 A Q H < S+ 0 0 126 -4,-1.7 3,-0.2 -5,-0.2 -2,-0.2 0.792 128.0 34.4 -86.0 -28.7 1.9 -2.2 24.1 72 115 A S H < S+ 0 0 23 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.697 118.5 40.7-106.0 -25.0 -0.2 -4.5 26.3 73 116 A L < + 0 0 11 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.1 -0.299 64.4 158.3-128.7 49.8 0.7 -8.1 25.4 74 117 A Q - 0 0 53 -3,-0.2 2,-0.1 -4,-0.1 -4,-0.1 -0.559 35.1-133.2 -71.5 136.9 4.4 -8.4 24.8 75 118 A P - 0 0 2 0, 0.0 209,-0.2 0, 0.0 12,-0.2 -0.337 17.0-113.9 -87.1 169.0 5.6 -12.0 25.2 76 119 A C S S+ 0 0 26 207,-2.1 11,-2.0 1,-0.2 2,-0.4 0.869 107.0 21.0 -68.3 -37.1 8.6 -13.4 27.1 77 120 A V E -IJ 86 283D 23 206,-1.4 206,-2.7 9,-0.2 2,-0.5 -0.997 68.4-167.5-134.6 137.5 10.1 -14.4 23.8 78 121 A K E -IJ 85 282D 41 7,-2.3 7,-2.4 -2,-0.4 2,-0.8 -0.963 3.9-164.8-128.9 116.4 9.4 -13.1 20.3 79 122 A L E +IJ 84 281D 76 202,-2.3 202,-2.5 -2,-0.5 2,-0.4 -0.864 28.2 153.8-100.6 106.0 10.6 -14.9 17.2 80 123 A T E > -I 83 0D 41 3,-1.9 3,-2.0 -2,-0.8 200,-0.2 -0.981 61.7 -16.2-142.2 125.8 10.3 -12.6 14.2 81 124 A G T 3 S- 0 0 85 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.799 125.1 -52.1 54.7 34.6 12.1 -12.3 10.9 82 198 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.336 116.0 109.0 89.2 -7.4 15.0 -14.5 12.1 83 199 A S E < -I 80 0D 57 -3,-2.0 -3,-1.9 2,-0.0 2,-0.5 -0.700 59.9-138.9-104.1 156.2 15.6 -12.5 15.3 84 200 A V E -I 79 0D 81 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.953 16.4-171.4-117.3 117.1 15.0 -13.4 18.9 85 201 A I E -I 78 0D 68 -7,-2.4 -7,-2.3 -2,-0.5 2,-0.4 -0.929 4.6-169.0-111.0 121.7 13.6 -10.7 21.2 86 202 A K E +I 77 0D 156 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.909 18.8 141.8-113.1 136.9 13.4 -11.4 25.0 87 203 A Q - 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