==== 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 4DKP . 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, . 678 6 14 8 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31469.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 452 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 191 28.2 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 . 94 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 17 8 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 0 137 0, 0.0 340,-1.9 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 128.2 8.9 18.5 23.6 2 45 A W E -A 340 0A 73 338,-0.2 2,-0.3 339,-0.1 338,-0.2 -0.827 360.0-153.6-140.4 176.8 11.5 15.9 24.5 3 46 A K E -A 339 0A 88 336,-1.2 336,-3.0 -2,-0.2 2,-0.0 -0.985 37.5 -85.1-153.0 154.0 13.7 13.2 23.0 4 47 A D E +A 338 0A 97 -2,-0.3 2,-0.3 334,-0.2 334,-0.2 -0.356 60.5 152.7 -60.3 136.6 15.4 9.9 24.1 5 48 A A - 0 0 18 332,-1.8 2,-0.4 -2,-0.0 332,-0.2 -0.986 39.2-126.1-160.2 161.2 18.7 10.6 25.8 6 49 A D + 0 0 111 -2,-0.3 2,-0.3 330,-0.1 49,-0.0 -0.905 34.1 161.0-112.3 145.8 21.2 9.2 28.3 7 50 A T - 0 0 26 -2,-0.4 2,-0.7 332,-0.0 330,-0.0 -0.968 48.0 -75.9-154.1 169.0 22.6 11.3 31.2 8 51 A T - 0 0 113 -2,-0.3 2,-0.2 95,-0.0 -2,-0.0 -0.599 51.3-158.0 -72.2 111.5 24.3 11.0 34.6 9 52 A L - 0 0 25 -2,-0.7 2,-0.3 94,-0.1 94,-0.2 -0.500 3.1-151.3 -85.4 157.5 21.7 9.9 37.1 10 53 A F E -E 102 0B 94 92,-2.1 92,-3.0 -2,-0.2 2,-0.3 -0.839 13.8-125.5-120.4 167.2 21.8 10.4 40.9 11 54 A a E -Ef 101 31B 7 19,-0.5 21,-2.2 -2,-0.3 2,-0.3 -0.808 14.8-164.8-116.3 155.3 20.3 8.3 43.6 12 55 A A E +Ef 100 32B 4 88,-2.1 88,-3.3 -2,-0.3 2,-0.3 -0.975 16.6 158.5-132.8 149.3 18.0 8.9 46.6 13 56 A S E - f 0 33B 7 19,-2.2 21,-0.7 -2,-0.3 86,-0.1 -0.965 47.5-119.0-158.4 171.6 17.2 6.8 49.6 14 57 A D + 0 0 120 84,-0.5 85,-0.1 -2,-0.3 10,-0.1 -0.088 57.1 155.3-107.1 31.9 15.9 6.7 53.2 15 58 A A - 0 0 26 83,-0.1 2,-0.5 8,-0.1 -2,-0.1 -0.221 41.7-125.0 -61.6 147.2 19.2 5.4 54.6 16 59 A K > - 0 0 109 1,-0.1 3,-1.2 2,-0.0 12,-0.2 -0.827 4.4-149.1 -97.3 131.6 20.1 6.0 58.2 17 60 A A T 3 S+ 0 0 84 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.704 97.9 55.5 -70.2 -19.5 23.5 7.7 58.9 18 61 A H T 3 S+ 0 0 157 2,-0.0 2,-0.3 -3,-0.0 -1,-0.2 0.346 85.8 104.9 -97.0 5.3 23.8 5.9 62.3 19 62 A E < - 0 0 67 -3,-1.2 -4,-0.0 1,-0.1 0, 0.0 -0.639 55.0-159.6 -86.7 144.4 23.4 2.4 60.8 20 63 A T + 0 0 111 -2,-0.3 73,-0.4 4,-0.1 -1,-0.1 0.520 58.2 118.3 -94.6 -10.2 26.3 0.0 60.4 21 64 A E S > S- 0 0 7 1,-0.1 4,-2.2 71,-0.1 73,-0.2 -0.368 71.0-128.5 -59.2 135.5 24.4 -2.0 57.7 22 65 A V H > S+ 0 0 15 71,-2.4 4,-2.5 1,-0.2 5,-0.2 0.793 103.6 51.1 -66.8 -36.0 26.4 -1.7 54.5 23 66 A H H > S+ 0 0 2 70,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.898 112.5 49.4 -66.1 -40.1 23.6 -0.6 52.1 24 67 A N H > S+ 0 0 15 2,-0.2 4,-2.1 -3,-0.2 -2,-0.2 0.913 111.1 49.3 -61.2 -45.2 22.8 2.2 54.6 25 68 A V H X S+ 0 0 63 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.920 113.8 45.7 -61.5 -45.4 26.5 3.2 54.8 26 69 A W H >X S+ 0 0 15 -4,-2.5 4,-1.4 1,-0.2 3,-0.6 0.943 114.8 46.1 -63.3 -49.5 26.9 3.3 51.0 27 70 A A H 3X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.798 104.3 63.1 -66.8 -30.1 23.6 5.2 50.4 28 71 A T H 3< S+ 0 0 47 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.857 117.3 28.5 -61.2 -34.4 24.5 7.7 53.2 29 72 A H H << S+ 0 0 154 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.549 129.2 39.8-105.2 -10.5 27.5 8.8 51.3 30 73 A A H < S+ 0 0 50 -4,-1.4 -19,-0.5 -5,-0.1 2,-0.3 0.523 111.9 49.3-115.9 -10.8 26.4 8.1 47.7 31 74 A a E < -f 11 0B 19 -4,-2.2 -19,-0.3 -5,-0.2 3,-0.1 -0.851 67.4-130.1-129.7 163.0 22.7 9.2 47.7 32 75 A V E -f 12 0B 74 -21,-2.2 -19,-2.2 -2,-0.3 -3,-0.0 -0.653 44.7 -83.1-101.3 163.9 20.5 12.2 48.8 33 76 A P E -f 13 0B 112 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.328 54.0-100.9 -62.0 153.0 17.4 11.9 51.0 34 77 A T - 0 0 33 -21,-0.7 3,-0.0 1,-0.1 -23,-0.0 -0.297 37.0 -97.8 -72.2 159.1 14.1 11.1 49.1 35 78 A D - 0 0 92 1,-0.2 -1,-0.1 -2,-0.0 96,-0.0 -0.701 26.5-154.1 -78.3 120.3 11.5 13.7 48.1 36 79 A P S S+ 0 0 124 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.807 91.8 32.5 -65.2 -31.1 8.8 13.6 50.8 37 80 A N S S- 0 0 135 -3,-0.0 2,-0.1 2,-0.0 -2,-0.0 -0.631 83.0-172.2-128.5 74.9 6.2 14.9 48.3 38 81 A P - 0 0 95 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 -0.344 14.4-136.7 -69.3 146.0 7.1 13.6 44.8 39 82 A Q - 0 0 86 -2,-0.1 91,-0.5 2,-0.0 2,-0.4 -0.843 16.7-171.6-108.1 140.8 5.2 14.9 41.8 40 83 A E E -B 129 0A 86 -2,-0.4 2,-0.6 89,-0.1 89,-0.2 -0.991 7.3-158.8-133.3 125.7 3.9 12.8 38.9 41 84 A I E -B 128 0A 98 87,-2.2 87,-2.3 -2,-0.4 2,-0.6 -0.902 10.7-147.2-109.1 111.9 2.4 14.2 35.7 42 85 A H E -B 127 0A 130 -2,-0.6 85,-0.3 85,-0.2 2,-0.2 -0.669 20.4-137.5 -79.1 117.0 0.1 12.0 33.7 43 86 A L - 0 0 39 83,-2.2 2,-0.5 -2,-0.6 83,-0.3 -0.473 11.4-132.4 -79.6 145.2 0.6 12.8 30.0 44 87 A E S S- 0 0 184 1,-0.2 81,-0.1 -2,-0.2 -1,-0.1 -0.853 74.1 -12.7-106.0 128.5 -2.5 13.0 27.7 45 88 A N S S+ 0 0 166 -2,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.894 91.7 143.3 53.4 49.4 -2.7 11.3 24.3 46 89 A V - 0 0 29 78,-0.5 2,-0.5 -3,-0.3 80,-0.2 -0.911 37.9-156.6-117.3 147.6 1.0 10.5 24.0 47 90 A T + 0 0 75 -2,-0.4 2,-0.4 78,-0.1 77,-0.2 -0.968 16.8 178.8-124.1 115.7 2.7 7.4 22.5 48 91 A E E -H 123 0C 30 75,-1.6 75,-1.9 -2,-0.5 2,-0.4 -0.947 21.5-136.1-120.5 136.0 6.2 6.5 23.7 49 92 A N E -H 122 0C 103 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.732 23.0-169.9 -89.1 135.6 8.4 3.6 22.7 50 93 A F E -H 121 0C 9 71,-2.8 71,-2.1 -2,-0.4 2,-0.2 -0.874 15.1-171.9-121.1 156.2 10.3 1.7 25.4 51 94 A N E > -H 120 0C 71 -2,-0.3 3,-1.6 69,-0.2 69,-0.2 -0.719 4.4-176.1-148.7 96.1 13.0 -0.9 25.3 52 95 A M T 3 S+ 0 0 1 67,-2.0 3,-0.4 1,-0.3 68,-0.1 0.703 86.8 58.7 -64.0 -20.5 13.9 -2.5 28.6 53 96 A W T 3 S+ 0 0 18 1,-0.3 -1,-0.3 66,-0.2 2,-0.1 0.524 110.2 41.9 -90.2 -7.5 16.7 -4.5 26.9 54 97 A K S < S+ 0 0 152 -3,-1.6 2,-0.5 4,-0.0 -1,-0.3 -0.574 82.5 131.3-134.5 69.9 18.4 -1.3 25.7 55 98 A N >> - 0 0 14 -3,-0.4 3,-1.7 1,-0.1 4,-0.8 -0.956 45.7-157.0-133.5 112.9 18.2 1.0 28.7 56 99 A N H 3> S+ 0 0 54 -2,-0.5 4,-2.0 1,-0.3 5,-0.2 0.686 90.8 72.8 -63.8 -19.3 21.2 2.9 30.1 57 100 A M H 3> S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.840 95.2 54.3 -61.2 -32.8 19.5 3.2 33.5 58 101 A V H <> S+ 0 0 0 -3,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.916 106.3 49.2 -67.8 -45.6 20.2 -0.5 33.9 59 102 A E H X S+ 0 0 52 -4,-0.8 4,-1.8 1,-0.2 -2,-0.2 0.867 111.6 50.8 -61.3 -37.4 24.0 -0.1 33.2 60 103 A Q H X S+ 0 0 29 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.896 109.8 48.0 -69.9 -40.6 24.1 2.8 35.7 61 104 A M H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.909 109.3 54.9 -64.8 -40.9 22.4 0.7 38.5 62 105 A Q H X S+ 0 0 20 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.906 106.6 51.2 -55.9 -44.2 24.8 -2.1 37.8 63 106 A E H X S+ 0 0 126 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.874 110.0 49.6 -63.1 -39.3 27.7 0.2 38.3 64 107 A D H X S+ 0 0 43 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.925 111.5 47.4 -63.1 -47.8 26.3 1.4 41.7 65 108 A V H X S+ 0 0 5 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.879 111.5 50.8 -65.9 -38.4 25.7 -2.2 42.9 66 109 A I H X S+ 0 0 43 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.930 112.0 47.8 -61.8 -45.3 29.2 -3.2 41.9 67 110 A S H X S+ 0 0 40 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.893 111.7 50.8 -61.6 -41.6 30.6 -0.2 43.7 68 111 A L H X S+ 0 0 5 -4,-2.6 4,-1.2 2,-0.2 3,-0.2 0.944 113.3 43.7 -61.9 -50.4 28.5 -1.0 46.8 69 112 A W H X S+ 0 0 5 -4,-2.7 4,-2.4 1,-0.2 3,-0.2 0.887 110.6 55.3 -64.0 -40.5 29.6 -4.7 46.9 70 113 A D H < S+ 0 0 70 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.826 114.6 39.9 -62.9 -32.3 33.3 -3.8 46.3 71 114 A Q H < S+ 0 0 119 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.665 127.6 32.4 -87.5 -18.6 33.3 -1.4 49.3 72 115 A S H < S+ 0 0 15 -4,-1.2 2,-0.9 1,-0.2 -3,-0.2 0.851 108.8 54.8-109.7 -50.7 31.2 -3.6 51.5 73 116 A L < - 0 0 11 -4,-2.4 -1,-0.2 -5,-0.2 18,-0.1 -0.809 64.7-172.5 -98.1 103.9 31.8 -7.3 50.9 74 117 A Q - 0 0 56 -2,-0.9 211,-0.3 16,-0.3 2,-0.1 -0.848 10.5-150.6-100.3 112.0 35.5 -8.1 51.2 75 118 A P - 0 0 1 0, 0.0 209,-0.3 0, 0.0 12,-0.2 -0.498 19.2-126.8 -74.5 151.6 36.5 -11.7 50.2 76 119 A b S S+ 0 0 25 207,-2.1 11,-2.0 1,-0.2 2,-0.4 0.870 96.5 26.6 -65.5 -38.7 39.5 -13.2 52.0 77 120 A V E -IJ 86 283D 28 206,-1.4 206,-2.0 9,-0.2 2,-0.5 -0.991 68.4-161.0-131.7 126.6 41.2 -14.0 48.7 78 121 A K E -IJ 85 282D 42 7,-2.4 7,-2.5 -2,-0.4 2,-0.6 -0.930 3.9-172.8-107.4 124.4 40.7 -12.2 45.3 79 122 A L E +IJ 84 281D 73 202,-2.2 202,-1.2 -2,-0.5 2,-0.5 -0.679 27.2 147.0-116.6 75.9 41.7 -14.2 42.2 80 123 A T E > -I 83 0D 39 3,-1.3 3,-1.3 -2,-0.6 200,-0.1 -0.945 67.6 -17.4-121.2 118.4 41.3 -11.7 39.3 81 124 A G T 3 S- 0 0 85 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.878 121.5 -54.3 62.9 43.4 43.5 -11.6 36.2 82 198 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.308 113.5 115.7 77.6 -10.9 46.4 -13.6 37.5 83 199 A S E < -I 80 0D 57 -3,-1.3 -3,-1.3 2,-0.0 2,-0.6 -0.793 54.8-150.8 -96.2 132.1 46.8 -11.3 40.5 84 200 A V E -I 79 0D 83 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.898 10.0-168.4-105.7 121.6 46.2 -12.7 44.0 85 201 A I E -I 78 0D 68 -7,-2.5 -7,-2.4 -2,-0.6 2,-0.5 -0.919 2.2-170.6-114.6 110.8 44.9 -10.3 46.6 86 202 A K E +I 77 0D 160 -2,-0.6 2,-0.3 -9,-0.2 -9,-0.2 -0.877 24.4 147.4 -99.6 125.9 44.8 -11.4 50.3 87 203 A Q - 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