==== 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 4DKO . 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) . 31772.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 67.7 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 . 192 28.3 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 . 98 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 6.9 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 . 4 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 2 0 0 0 2 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 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 1 16 9 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 0 129 0, 0.0 340,-3.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 130.5 9.3 18.5 23.8 2 45 A W E -A 340 0A 77 338,-0.2 2,-0.3 339,-0.1 338,-0.2 -0.826 360.0-153.9-139.6 174.4 11.9 15.8 24.5 3 46 A K E -A 339 0A 137 336,-1.2 336,-2.8 -2,-0.3 2,-0.1 -0.985 38.6 -84.8-149.9 155.0 14.1 13.1 23.0 4 47 A D E +A 338 0A 102 -2,-0.3 2,-0.3 334,-0.2 334,-0.2 -0.365 61.4 152.3 -59.4 135.2 15.7 9.8 24.1 5 48 A A - 0 0 21 332,-1.9 2,-0.4 -2,-0.1 332,-0.2 -0.989 39.3-127.7-161.4 158.6 19.1 10.5 25.8 6 49 A D + 0 0 107 -2,-0.3 2,-0.3 330,-0.1 49,-0.0 -0.882 33.4 161.0-110.6 147.6 21.6 9.1 28.3 7 50 A T - 0 0 26 -2,-0.4 2,-0.7 332,-0.0 330,-0.0 -0.962 48.3 -73.8-154.8 171.1 23.0 11.2 31.2 8 51 A T - 0 0 111 -2,-0.3 2,-0.2 95,-0.0 -2,-0.0 -0.609 51.5-157.5 -73.7 110.0 24.7 10.9 34.6 9 52 A L - 0 0 25 -2,-0.7 2,-0.3 94,-0.1 94,-0.2 -0.494 2.9-152.9 -83.2 155.5 22.1 9.7 37.1 10 53 A F E -E 102 0B 93 92,-2.2 92,-3.0 -2,-0.2 2,-0.3 -0.816 14.2-125.2-118.6 169.3 22.3 10.2 40.8 11 54 A a E -E 101 0B 7 19,-0.5 21,-2.2 -2,-0.3 2,-0.3 -0.830 14.3-163.1-118.9 155.1 20.7 8.1 43.6 12 55 A A E +Ef 100 32B 4 88,-2.1 88,-3.1 -2,-0.3 2,-0.3 -0.979 17.7 158.5-132.3 146.0 18.4 8.7 46.5 13 56 A S E - f 0 33B 6 19,-2.3 21,-0.8 -2,-0.3 86,-0.1 -0.954 47.7-119.8-155.2 172.2 17.8 6.6 49.6 14 57 A D + 0 0 112 84,-0.5 85,-0.1 -2,-0.3 10,-0.1 -0.117 56.6 157.3-107.5 33.4 16.5 6.6 53.2 15 58 A A - 0 0 24 17,-0.2 2,-0.5 83,-0.1 -2,-0.1 -0.192 40.6-125.7 -60.4 148.6 19.8 5.3 54.5 16 59 A K > - 0 0 113 1,-0.1 3,-1.0 5,-0.1 12,-0.2 -0.865 5.0-150.1-100.7 128.3 20.8 5.8 58.1 17 60 A A T 3 S+ 0 0 87 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.656 97.6 53.3 -70.4 -15.7 24.1 7.5 58.8 18 61 A H T 3 S+ 0 0 151 2,-0.0 -1,-0.2 -3,-0.0 2,-0.1 0.539 86.6 103.4 -97.0 -8.8 24.5 5.7 62.1 19 62 A E < - 0 0 85 -3,-1.0 -4,-0.0 1,-0.1 0, 0.0 -0.456 56.3-157.9 -74.2 145.7 23.9 2.2 60.7 20 63 A T + 0 0 108 -2,-0.1 73,-0.4 4,-0.1 -1,-0.1 0.502 57.7 119.8 -96.5 -9.6 26.9 -0.2 60.2 21 64 A E S > S- 0 0 8 1,-0.1 4,-2.3 71,-0.1 3,-0.3 -0.376 70.4-129.0 -58.0 132.4 25.0 -2.1 57.6 22 65 A V H > S+ 0 0 15 71,-2.4 4,-2.5 1,-0.3 5,-0.2 0.771 103.7 52.3 -65.0 -33.7 26.9 -1.8 54.3 23 66 A H H > S+ 0 0 1 70,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.888 112.3 48.5 -68.2 -38.3 24.1 -0.7 52.0 24 67 A N H > S+ 0 0 16 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.914 111.7 49.2 -63.3 -45.0 23.4 2.1 54.5 25 68 A V H X S+ 0 0 62 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.921 114.2 45.5 -61.4 -45.4 27.1 3.0 54.7 26 69 A W H >X S+ 0 0 16 -4,-2.5 4,-1.8 1,-0.2 3,-0.5 0.956 115.3 45.2 -63.1 -51.4 27.4 3.1 50.9 27 70 A A H 3X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.780 106.1 61.8 -66.0 -28.4 24.2 5.1 50.3 28 71 A T H 3< S+ 0 0 50 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.881 116.8 30.2 -63.5 -37.9 25.0 7.5 53.1 29 72 A H H << S+ 0 0 155 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.645 130.6 37.2 -94.6 -17.7 28.1 8.6 51.2 30 73 A A H < S+ 0 0 49 -4,-1.8 -19,-0.5 -5,-0.1 2,-0.3 0.555 111.6 50.1-114.6 -12.1 26.9 8.0 47.7 31 74 A a < - 0 0 18 -4,-2.3 -19,-0.3 -5,-0.2 3,-0.1 -0.837 67.0-130.0-127.1 163.7 23.2 9.0 47.7 32 75 A V E -f 12 0B 74 -21,-2.2 -19,-2.3 -2,-0.3 -17,-0.2 -0.661 44.3 -81.9-102.6 164.0 21.0 12.0 48.8 33 76 A P E -f 13 0B 113 0, 0.0 -19,-0.2 0, 0.0 -1,-0.1 -0.317 54.4-100.9 -61.0 151.8 17.9 11.8 50.9 34 77 A T - 0 0 32 -21,-0.8 3,-0.0 1,-0.1 -21,-0.0 -0.311 36.8 -99.4 -71.1 156.9 14.7 10.9 49.1 35 78 A D - 0 0 85 1,-0.2 -1,-0.1 4,-0.0 96,-0.0 -0.694 25.6-155.5 -77.2 119.5 12.1 13.5 48.1 36 79 A P S S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.776 91.9 39.0 -66.8 -26.4 9.3 13.4 50.7 37 80 A N S S- 0 0 129 -3,-0.0 2,-0.1 2,-0.0 -2,-0.0 -0.625 82.3-170.4-125.1 73.1 6.9 14.8 48.2 38 81 A P - 0 0 102 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 -0.379 13.8-139.0 -67.5 138.2 7.6 13.2 44.8 39 82 A Q - 0 0 91 -2,-0.1 91,-0.6 2,-0.0 2,-0.4 -0.794 18.3-174.7-102.0 140.0 5.9 14.7 41.8 40 83 A E E -B 129 0A 85 -2,-0.4 2,-0.6 89,-0.1 89,-0.2 -0.993 7.6-161.4-136.1 128.5 4.4 12.7 38.9 41 84 A I E -B 128 0A 97 87,-2.2 87,-2.5 -2,-0.4 2,-0.5 -0.927 10.4-148.2-115.5 112.9 2.9 14.1 35.7 42 85 A H E -B 127 0A 111 -2,-0.6 2,-0.3 85,-0.2 85,-0.3 -0.679 17.7-143.3 -80.9 120.6 0.6 11.9 33.7 43 86 A L - 0 0 40 83,-2.5 83,-0.4 -2,-0.5 2,-0.4 -0.617 8.1-140.4 -87.4 141.5 0.8 12.7 30.0 44 87 A E S S- 0 0 160 -2,-0.3 3,-0.1 1,-0.2 81,-0.1 -0.831 75.8 -0.6-104.6 141.5 -2.2 12.6 27.7 45 88 A N S S+ 0 0 169 -2,-0.4 2,-0.5 1,-0.2 -1,-0.2 0.832 92.2 142.1 53.8 38.4 -2.2 11.3 24.1 46 89 A V - 0 0 31 78,-0.5 2,-0.6 -3,-0.3 80,-0.3 -0.946 35.1-165.2-114.1 123.8 1.5 10.5 24.3 47 90 A T + 0 0 71 -2,-0.5 2,-0.4 -3,-0.1 77,-0.2 -0.935 13.5 178.4-108.3 117.5 2.9 7.4 22.6 48 91 A E E -H 123 0C 27 75,-1.7 75,-2.1 -2,-0.6 2,-0.4 -0.962 22.4-136.1-121.8 135.5 6.5 6.5 23.7 49 92 A N E -H 122 0C 102 -2,-0.4 2,-0.3 73,-0.2 71,-0.0 -0.726 23.8-168.5 -87.4 135.6 8.6 3.6 22.7 50 93 A F E -H 121 0C 9 71,-3.0 71,-2.0 -2,-0.4 2,-0.2 -0.866 15.2-171.8-121.0 156.8 10.5 1.7 25.4 51 94 A N E > -H 120 0C 67 -2,-0.3 3,-1.5 69,-0.2 69,-0.2 -0.694 5.6-177.7-150.3 94.4 13.3 -0.9 25.3 52 95 A M T 3 S+ 0 0 2 67,-2.4 3,-0.5 1,-0.3 68,-0.1 0.716 85.4 60.9 -62.3 -22.4 14.2 -2.5 28.6 53 96 A W T 3 S+ 0 0 20 1,-0.3 -1,-0.3 66,-0.2 2,-0.1 0.588 110.6 38.5 -87.1 -11.3 16.9 -4.5 26.8 54 97 A K S < S+ 0 0 154 -3,-1.5 2,-0.4 4,-0.0 -1,-0.3 -0.601 82.9 133.4-133.9 74.0 18.8 -1.4 25.7 55 98 A N >> - 0 0 14 -3,-0.5 3,-1.7 -2,-0.1 4,-0.8 -0.968 45.8-154.6-132.4 114.6 18.5 0.9 28.7 56 99 A N H 3> S+ 0 0 52 -2,-0.4 4,-2.0 1,-0.3 5,-0.1 0.687 91.6 72.5 -64.3 -19.8 21.5 2.9 30.1 57 100 A M H 3> S+ 0 0 3 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.844 94.6 55.5 -60.4 -33.6 19.8 3.1 33.5 58 101 A V H <> S+ 0 0 1 -3,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.921 106.1 48.3 -66.4 -46.1 20.6 -0.6 33.8 59 102 A E H X S+ 0 0 53 -4,-0.8 4,-2.0 1,-0.2 -2,-0.2 0.893 111.8 51.2 -61.5 -39.7 24.3 -0.2 33.2 60 103 A Q H X S+ 0 0 27 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.903 109.5 48.1 -66.8 -42.2 24.5 2.6 35.7 61 104 A M H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.913 109.6 54.4 -63.5 -41.4 22.7 0.6 38.4 62 105 A Q H X S+ 0 0 19 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.903 106.8 51.2 -56.1 -44.0 25.1 -2.2 37.7 63 106 A E H X S+ 0 0 123 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.880 110.4 49.5 -62.7 -39.6 28.1 0.1 38.2 64 107 A D H X S+ 0 0 43 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.928 112.1 46.5 -62.8 -47.8 26.6 1.3 41.6 65 108 A V H X S+ 0 0 4 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.886 111.6 51.3 -67.3 -39.0 26.1 -2.3 42.8 66 109 A I H X S+ 0 0 58 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.924 112.0 47.9 -59.6 -45.5 29.5 -3.4 41.7 67 110 A S H X S+ 0 0 40 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.918 111.3 50.9 -61.4 -44.9 31.0 -0.4 43.6 68 111 A L H X S+ 0 0 4 -4,-2.7 4,-1.0 1,-0.2 5,-0.2 0.937 112.7 44.6 -58.6 -50.5 28.9 -1.2 46.7 69 112 A W H X S+ 0 0 3 -4,-2.7 4,-1.8 1,-0.2 3,-0.2 0.857 109.8 57.1 -64.0 -35.7 30.0 -4.8 46.8 70 113 A D H < S+ 0 0 88 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.885 113.5 38.2 -62.4 -40.5 33.6 -3.8 46.1 71 114 A Q H < S+ 0 0 121 -4,-1.9 -1,-0.2 -3,-0.1 -2,-0.2 0.589 128.6 33.2 -85.8 -11.7 33.7 -1.5 49.2 72 115 A S H < S+ 0 0 19 -4,-1.0 2,-0.9 -3,-0.2 -3,-0.2 0.845 109.8 48.9-112.9 -57.2 31.6 -3.8 51.4 73 116 A L < + 0 0 11 -4,-1.8 -1,-0.2 -5,-0.2 18,-0.1 -0.789 63.1 176.8 -99.3 98.5 32.1 -7.6 50.7 74 117 A Q - 0 0 81 -2,-0.9 211,-0.2 16,-0.3 -4,-0.1 -0.893 18.0-145.7-105.6 117.9 35.8 -8.4 50.6 75 118 A P - 0 0 0 0, 0.0 209,-0.3 0, 0.0 3,-0.1 -0.276 22.3-118.7 -70.3 164.3 36.8 -12.1 50.2 76 119 A b S S+ 0 0 25 207,-2.6 11,-2.1 1,-0.2 2,-0.4 0.841 101.1 28.2 -71.6 -35.2 39.9 -13.4 51.9 77 120 A V E -IJ 86 283D 30 206,-1.4 206,-2.0 9,-0.2 2,-0.5 -0.994 68.8-160.3-133.0 128.5 41.5 -14.3 48.6 78 121 A K E -IJ 85 282D 31 7,-2.7 7,-2.7 -2,-0.4 2,-0.6 -0.938 2.6-170.5-109.7 125.8 41.0 -12.6 45.2 79 122 A L E +IJ 84 281D 65 202,-2.5 202,-1.6 -2,-0.5 2,-0.6 -0.749 24.6 153.5-115.5 82.5 41.9 -14.5 42.0 80 123 A T E > -I 83 0D 53 3,-1.1 3,-0.9 -2,-0.6 200,-0.1 -0.925 67.3 -26.0-121.0 111.1 41.6 -11.9 39.2 81 124 A G T 3 S- 0 0 81 -2,-0.6 2,-1.2 1,-0.3 -1,-0.2 0.936 119.7 -50.3 58.7 55.5 43.6 -12.2 36.0 82 198 A G T 3 S+ 0 0 80 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 -0.156 115.8 107.2 82.0 -43.4 46.6 -14.3 37.2 83 199 A S E < -I 80 0D 70 -2,-1.2 -3,-1.1 -3,-0.9 2,-0.5 -0.352 59.1-147.2 -70.1 148.7 47.2 -11.9 40.1 84 200 A V E -I 79 0D 74 -5,-0.2 2,-0.6 -3,-0.1 -5,-0.2 -0.974 7.4-162.3-123.3 122.5 46.3 -13.1 43.7 85 201 A I E -I 78 0D 76 -7,-2.7 -7,-2.7 -2,-0.5 2,-0.5 -0.904 2.8-169.2-108.9 115.6 45.1 -10.7 46.4 86 202 A K E +I 77 0D 164 -2,-0.6 2,-0.3 -9,-0.2 -9,-0.2 -0.893 26.0 143.8-100.8 129.4 45.3 -11.7 50.0 87 203 A Q - 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