==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 21-JUL-11 3T19 . COMPND 2 MOLECULE: REVERSE TRANSCRIPTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R; . AUTHOR Y.YAN,J.REID . 954 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44339.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 610 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 133 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 63 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 253 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 1 5 1 1 0 1 1 1 0 5 1 2 1 0 1 3 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 0 4 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 PARALLEL BRIDGES PER LADDER . 6 1 7 2 1 5 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 1 4 3 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 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 0 A S 0 0 75 0, 0.0 211,-0.1 0, 0.0 110,-0.0 0.000 360.0 360.0 360.0 126.9 29.6 1.3 32.1 2 1 A P - 0 0 57 0, 0.0 2,-0.5 0, 0.0 211,-0.1 -0.163 360.0-138.0 -70.6 162.3 32.2 3.1 29.9 3 2 A I - 0 0 56 209,-0.1 113,-0.2 143,-0.0 208,-0.1 -0.994 40.9-106.4-119.0 107.5 33.6 6.7 30.4 4 3 A S - 0 0 5 111,-3.3 207,-0.2 -2,-0.5 206,-0.1 0.001 13.8-138.3 -37.0 131.6 33.7 8.3 26.9 5 4 A P + 0 0 81 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.490 62.3 129.1 -74.5 0.8 37.3 8.7 25.3 6 5 A I S S- 0 0 22 204,-0.2 155,-0.0 1,-0.1 159,-0.0 -0.153 72.7 -86.6 -56.6 152.7 36.3 12.2 24.1 7 6 A E - 0 0 169 1,-0.1 -1,-0.1 154,-0.1 2,-0.1 -0.225 52.2-110.7 -56.0 135.4 38.4 15.3 24.7 8 7 A T - 0 0 36 -3,-0.1 -1,-0.1 110,-0.1 110,-0.1 -0.418 21.2-119.1 -71.1 148.1 37.6 16.8 28.1 9 8 A V - 0 0 14 108,-0.3 110,-0.5 -2,-0.1 2,-0.2 -0.828 33.6-122.1 -88.6 114.2 35.8 20.2 28.3 10 9 A P - 0 0 68 0, 0.0 2,-0.4 0, 0.0 594,-0.1 -0.422 31.3-163.0 -63.4 125.6 38.2 22.6 30.3 11 10 A V - 0 0 10 -2,-0.2 2,-0.3 71,-0.0 71,-0.0 -0.934 7.1-170.7-113.6 135.5 36.5 24.0 33.4 12 11 A K - 0 0 154 -2,-0.4 71,-2.2 592,-0.1 2,-0.2 -0.781 21.2-122.2-119.0 161.0 37.6 27.0 35.4 13 12 A L B -A 82 0A 23 -2,-0.3 69,-0.3 69,-0.2 3,-0.1 -0.546 51.2 -76.6 -90.7 169.7 36.4 28.4 38.8 14 13 A K > - 0 0 61 67,-2.9 3,-2.0 -2,-0.2 -1,-0.1 -0.404 63.3 -88.4 -68.0 136.6 35.1 32.0 39.0 15 14 A P T 3 S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.284 116.3 19.2 -53.8 127.6 37.9 34.7 38.9 16 15 A G T 3 S+ 0 0 92 1,-0.3 2,-0.4 -3,-0.1 -2,-0.1 0.469 106.2 112.0 89.7 8.2 39.2 35.4 42.4 17 16 A M < - 0 0 62 -3,-2.0 -1,-0.3 64,-0.1 2,-0.2 -0.912 48.2-161.1-120.1 143.0 37.8 32.1 43.8 18 17 A D - 0 0 71 -2,-0.4 3,-0.1 1,-0.2 -4,-0.1 -0.696 40.7 -78.4-108.7 164.4 39.3 28.9 45.1 19 18 A G - 0 0 3 -2,-0.2 -1,-0.2 1,-0.1 107,-0.1 0.062 61.1 -74.1 -58.5 167.3 37.5 25.5 45.4 20 19 A P - 0 0 0 0, 0.0 38,-1.8 0, 0.0 -1,-0.1 -0.351 36.3-175.2 -68.8 147.3 35.1 24.6 48.3 21 20 A K B +b 58 0B 126 36,-0.3 2,-0.5 -3,-0.1 38,-0.1 -0.506 25.6 153.9-137.5 58.9 36.5 23.9 51.8 22 21 A V - 0 0 47 36,-2.2 2,-0.0 1,-0.0 55,-0.0 -0.855 43.9-118.5 -99.3 120.4 33.3 22.8 53.6 23 22 A K - 0 0 141 -2,-0.5 2,-0.4 1,-0.1 -2,-0.0 -0.317 23.1-117.8 -61.8 136.0 33.7 20.5 56.6 24 23 A Q - 0 0 18 36,-0.1 -1,-0.1 35,-0.1 3,-0.0 -0.604 26.4-134.1 -72.6 126.6 32.1 17.0 56.5 25 24 A W - 0 0 181 -2,-0.4 36,-0.2 36,-0.2 110,-0.1 -0.670 32.2 -98.1 -80.5 137.8 29.6 16.6 59.2 26 25 A P - 0 0 50 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.283 44.3-152.9 -59.9 138.0 29.9 13.3 61.2 27 26 A L - 0 0 20 105,-0.3 107,-0.5 1,-0.1 108,-0.1 -0.652 19.3 -93.9-109.3 167.6 27.4 10.6 60.0 28 27 A T > - 0 0 71 -2,-0.2 4,-2.4 1,-0.1 5,-0.1 -0.326 39.1-111.2 -71.2 160.8 25.7 7.5 61.5 29 28 A E H > S+ 0 0 125 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.924 119.8 54.4 -60.8 -42.1 27.4 4.1 61.2 30 29 A E H > S+ 0 0 118 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.887 110.8 45.2 -58.2 -41.8 24.5 3.0 58.8 31 30 A K H > S+ 0 0 41 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.886 113.3 50.0 -69.9 -39.5 25.1 6.0 56.5 32 31 A I H X S+ 0 0 14 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.918 112.1 47.4 -65.1 -44.5 28.9 5.5 56.6 33 32 A K H X S+ 0 0 132 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.961 112.4 50.0 -60.1 -53.5 28.5 1.8 55.7 34 33 A A H X S+ 0 0 4 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.904 113.7 45.3 -50.5 -49.7 26.1 2.7 52.8 35 34 A L H X S+ 0 0 1 -4,-2.5 4,-3.3 2,-0.2 -1,-0.2 0.892 110.8 52.4 -63.9 -43.2 28.5 5.4 51.5 36 35 A V H X S+ 0 0 46 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.949 112.1 46.6 -57.7 -50.1 31.5 3.0 51.7 37 36 A E H X S+ 0 0 101 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.941 116.9 43.9 -52.0 -60.1 29.6 0.3 49.7 38 37 A I H X S+ 0 0 40 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.912 114.7 48.8 -51.6 -56.5 28.4 2.9 47.1 39 38 A C H X S+ 0 0 0 -4,-3.3 4,-2.1 1,-0.2 -1,-0.2 0.822 109.0 51.0 -62.2 -33.9 31.9 4.6 46.8 40 39 A T H X S+ 0 0 45 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.874 110.0 51.2 -72.7 -32.4 33.9 1.4 46.4 41 40 A E H X S+ 0 0 107 -4,-1.8 4,-1.6 -5,-0.2 -2,-0.2 0.955 113.7 43.8 -65.7 -46.5 31.5 0.3 43.6 42 41 A M H X>S+ 0 0 14 -4,-2.2 5,-1.1 1,-0.2 6,-0.9 0.812 110.9 55.5 -65.3 -36.6 31.9 3.7 41.8 43 42 A E H ><5S+ 0 0 60 -4,-2.1 3,-0.6 4,-0.2 -1,-0.2 0.900 109.2 47.0 -64.2 -39.6 35.7 3.5 42.4 44 43 A K H 3<5S+ 0 0 169 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.817 109.7 53.4 -65.5 -40.5 35.8 0.1 40.6 45 44 A E H 3<5S- 0 0 81 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.524 117.5-113.7 -76.1 -10.0 33.7 1.4 37.7 46 45 A G T <<5S+ 0 0 32 -3,-0.6 -3,-0.2 -4,-0.5 -2,-0.1 0.200 85.3 119.5 93.6 -10.8 36.2 4.3 37.2 47 46 A K S - 0 0 24 -2,-0.3 3,-0.6 1,-0.1 -1,-0.1 -0.120 35.6-103.1 -80.1 179.0 45.9 11.8 49.0 53 52 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.662 107.6 80.1 -81.6 -16.1 45.8 14.2 52.1 54 53 A E T 3 + 0 0 144 2,-0.0 -3,-0.0 0, 0.0 0, 0.0 0.760 68.9 94.5 -58.1 -33.5 47.5 17.1 50.1 55 54 A N < - 0 0 19 -3,-0.6 -4,-0.0 1,-0.1 70,-0.0 -0.500 56.7-170.2 -66.3 118.7 44.1 18.0 48.4 56 55 A P + 0 0 72 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.423 50.1 97.8 -97.1 -0.1 42.6 20.8 50.6 57 56 A Y - 0 0 25 67,-0.2 2,-0.3 -36,-0.1 -36,-0.3 -0.491 46.7-178.6 -89.3 157.9 39.1 21.0 49.1 58 57 A N B -b 21 0B 15 -38,-1.8 -36,-2.2 -2,-0.2 70,-0.2 -0.942 16.5-171.5-159.8 138.6 35.9 19.4 50.4 59 58 A T B -d 128 0C 0 68,-1.3 70,-0.6 -2,-0.3 16,-0.1 -0.993 37.8-110.3-124.6 131.2 32.2 19.0 49.5 60 59 A P - 0 0 23 0, 0.0 14,-2.4 0, 0.0 2,-0.3 -0.300 28.5-154.5 -68.4 150.6 29.8 17.4 52.0 61 60 A V E +F 73 0D 6 68,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.901 13.6 175.3-121.5 150.3 28.2 13.9 51.4 62 61 A F E -F 72 0D 94 10,-1.6 10,-3.0 -2,-0.3 2,-0.4 -0.935 16.6-144.7-147.1 161.8 25.0 12.5 52.8 63 62 A A E -F 71 0D 0 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.995 14.2-177.2-139.5 130.6 23.1 9.2 52.3 64 63 A I E F 70 0D 69 6,-1.9 6,-2.9 -2,-0.4 -2,-0.0 -0.879 360.0 360.0-121.5 157.1 19.3 8.7 52.2 65 64 A K 0 0 128 -2,-0.3 3,-0.2 4,-0.2 -1,-0.1 0.859 360.0 360.0 -92.6 360.0 17.2 5.5 51.8 66 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 67 69 A T 0 0 165 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -13.5 15.6 -0.7 51.0 68 70 A K - 0 0 130 -3,-0.2 2,-0.4 1,-0.0 -34,-0.0 -0.643 360.0-126.5 -96.4 155.1 18.5 0.7 48.8 69 71 A W - 0 0 46 -2,-0.2 2,-0.4 -35,-0.1 -4,-0.2 -0.838 15.3-159.4-105.7 140.7 20.8 3.7 49.6 70 72 A R E -F 64 0D 123 -6,-2.9 -6,-1.9 -2,-0.4 2,-0.5 -0.914 14.8-133.4-117.8 143.0 21.5 6.7 47.6 71 73 A K E -F 63 0D 33 -2,-0.4 2,-0.6 -8,-0.2 -8,-0.2 -0.876 19.0-164.6 -96.4 121.2 24.5 9.1 47.9 72 74 A L E -F 62 0D 86 -10,-3.0 -10,-1.6 -2,-0.5 2,-0.4 -0.944 1.6-161.3-114.5 114.0 23.7 12.8 47.9 73 75 A V E -F 61 0D 26 -2,-0.6 2,-1.1 76,-0.2 -12,-0.2 -0.778 15.1-139.6 -92.3 134.3 26.5 15.3 47.3 74 76 A D > + 0 0 54 -14,-2.4 3,-0.6 -2,-0.4 4,-0.3 -0.747 29.5 169.3 -96.8 86.6 25.9 18.9 48.4 75 77 A F T 3> + 0 0 5 -2,-1.1 4,-3.4 1,-0.2 5,-0.3 0.355 40.7 112.7 -80.8 7.8 27.5 20.7 45.5 76 78 A R H 3> S+ 0 0 186 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.836 80.9 43.1 -47.5 -45.5 26.0 24.2 46.6 77 79 A E H <> S+ 0 0 60 -3,-0.6 4,-0.6 2,-0.2 -1,-0.2 0.933 116.2 45.4 -71.3 -45.8 29.4 25.6 47.5 78 80 A L H >> S+ 0 0 0 -4,-0.3 3,-1.4 1,-0.2 4,-1.2 0.926 111.3 54.9 -63.3 -43.6 31.3 24.2 44.4 79 81 A N H 3< S+ 0 0 40 -4,-3.4 3,-0.3 1,-0.3 -1,-0.2 0.845 103.6 55.3 -55.0 -38.3 28.4 25.4 42.2 80 82 A K H 3< S+ 0 0 103 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.662 116.1 38.3 -68.1 -19.8 28.8 29.0 43.7 81 83 A R H << S+ 0 0 52 -3,-1.4 -67,-2.9 -4,-0.6 -2,-0.2 0.523 92.4 102.2-111.7 -8.5 32.5 28.9 42.6 82 84 A T B < S-A 13 0A 0 -4,-1.2 -69,-0.2 -3,-0.3 3,-0.1 -0.550 81.5-103.2 -76.4 142.2 32.2 27.1 39.2 83 85 A Q - 0 0 25 -71,-2.2 2,-0.2 -2,-0.2 -1,-0.1 -0.082 43.0 -96.3 -53.9 162.5 32.4 29.4 36.1 84 86 A D - 0 0 63 520,-0.1 2,-0.3 -71,-0.1 -1,-0.1 -0.555 40.7-150.0 -82.7 151.0 29.1 30.1 34.3 85 87 A F - 0 0 19 -2,-0.2 519,-0.2 521,-0.1 3,-0.1 -0.817 24.6 -90.2-115.9 161.5 28.3 27.9 31.3 86 88 A W - 0 0 36 517,-3.0 2,-0.1 -2,-0.3 521,-0.1 -0.345 57.8 -85.3 -67.7 149.9 26.3 28.6 28.1 87 89 A E - 0 0 126 519,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.406 33.7-137.1 -58.5 126.8 22.5 27.9 28.3 88 90 A V S S+ 0 0 59 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.982 81.2 1.9 -51.0 -64.1 21.9 24.3 27.5 89 91 A Q - 0 0 56 599,-0.1 -1,-0.2 1,-0.1 3,-0.1 -0.953 51.2-147.8-134.4 147.5 18.9 25.0 25.2 90 92 A L S S- 0 0 70 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.721 83.5 -18.7 -76.1 -26.5 17.0 28.1 23.9 91 93 A G S S- 0 0 23 594,-0.1 -1,-0.1 288,-0.0 0, 0.0 -0.917 70.0 -90.8-163.7-175.7 13.7 26.3 23.8 92 94 A I - 0 0 80 -2,-0.3 594,-0.1 -3,-0.1 593,-0.1 -0.949 44.2-106.6-112.9 136.4 11.8 23.0 23.8 93 95 A P - 0 0 13 0, 0.0 592,-0.1 0, 0.0 287,-0.1 -0.334 33.6-142.6 -59.6 135.5 10.8 21.2 20.5 94 96 A H > - 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0 0 4 74,-3.2 3,-0.7 -2,-0.4 2,-0.4 -0.598 24.3-121.4 -77.6 129.3 21.6 7.1 27.1 110 112 A G T 3 S- 0 0 22 103,-2.4 103,-0.4 -2,-0.3 5,-0.1 -0.629 85.3 -14.9 -76.9 126.6 22.5 4.9 30.0 111 113 A D T 3> S- 0 0 115 -2,-0.4 4,-1.2 3,-0.1 -1,-0.2 0.890 80.6-170.8 39.7 60.1 24.0 6.7 33.0 112 114 A A T X4 S+ 0 0 5 -3,-0.7 3,-0.6 1,-0.2 35,-0.1 0.842 74.2 40.4 -40.0 -65.2 24.7 9.9 31.0 113 115 A Y G >4 S+ 0 0 49 1,-0.2 3,-1.7 2,-0.2 34,-1.5 0.906 114.3 52.8 -61.5 -45.6 26.8 12.0 33.3 114 116 A F G 34 S+ 0 0 40 1,-0.3 -1,-0.2 32,-0.2 -2,-0.2 0.718 101.1 64.5 -65.9 -15.4 28.9 9.1 34.6 115 117 A S G << S+ 0 0 0 -4,-1.2 -111,-3.3 -3,-0.6 -1,-0.3 0.363 94.8 69.8 -87.6 4.5 29.7 8.2 31.0 116 118 A V S < S- 0 0 2 -3,-1.7 31,-1.0 -113,-0.2 42,-0.1 -0.984 80.9-120.6-131.4 129.9 31.6 11.4 30.3 117 119 A P B -J 146 0G 13 0, 0.0 2,-0.4 0, 0.0 -108,-0.3 -0.199 19.9-134.6 -63.9 162.2 35.0 12.5 31.7 118 120 A L - 0 0 2 27,-2.7 5,-0.2 -110,-0.1 -110,-0.1 -0.924 41.1 -80.7-116.8 139.3 35.6 15.7 33.8 119 121 A D >> - 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