==== 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 3T1A . 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) . 44874.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 603 63.2 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 . 134 14.0 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 . 7 0.7 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 . 57 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 251 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.7 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 2 4 1 1 0 1 1 1 0 5 0 4 0 1 0 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 . 5 2 7 2 1 4 4 1 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 . 4 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 72 0, 0.0 211,-0.1 0, 0.0 110,-0.0 0.000 360.0 360.0 360.0 135.0 29.6 1.1 32.5 2 1 A P - 0 0 51 0, 0.0 2,-0.4 0, 0.0 211,-0.1 -0.122 360.0-143.3 -67.4 164.0 32.0 3.0 30.1 3 2 A I - 0 0 53 209,-0.1 113,-0.2 143,-0.0 112,-0.1 -0.998 37.6-105.0-126.7 116.7 33.4 6.5 30.5 4 3 A S - 0 0 5 111,-3.2 207,-0.2 -2,-0.4 206,-0.1 -0.140 12.7-143.1 -48.4 131.4 33.7 8.3 27.2 5 4 A P + 0 0 79 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.389 60.5 131.8 -75.5 6.7 37.3 8.7 25.6 6 5 A I S S- 0 0 22 204,-0.3 155,-0.1 1,-0.1 204,-0.0 -0.192 70.3 -87.9 -60.7 152.8 36.1 12.2 24.4 7 6 A E - 0 0 173 1,-0.1 -1,-0.1 154,-0.1 2,-0.1 -0.273 50.5-112.8 -57.6 137.8 38.3 15.3 24.9 8 7 A T - 0 0 34 -3,-0.1 -1,-0.1 110,-0.1 110,-0.1 -0.417 19.2-120.0 -75.1 151.5 37.6 16.9 28.2 9 8 A V - 0 0 11 108,-0.3 110,-0.4 -2,-0.1 2,-0.3 -0.864 31.5-122.1 -93.1 117.4 35.9 20.4 28.5 10 9 A P - 0 0 69 0, 0.0 2,-0.3 0, 0.0 594,-0.1 -0.452 34.0-165.6 -63.5 121.9 38.3 22.8 30.4 11 10 A V - 0 0 11 -2,-0.3 2,-0.3 71,-0.0 110,-0.0 -0.870 7.2-172.6-112.2 146.4 36.5 24.1 33.5 12 11 A K - 0 0 154 -2,-0.3 71,-2.3 592,-0.1 2,-0.2 -0.866 22.8-118.8-131.9 162.8 37.5 27.0 35.7 13 12 A L B -A 82 0A 23 -2,-0.3 69,-0.3 69,-0.3 3,-0.1 -0.575 51.4 -80.4 -94.3 165.4 36.4 28.5 39.0 14 13 A K > - 0 0 66 67,-3.3 3,-1.6 -2,-0.2 -1,-0.1 -0.403 64.1 -86.8 -65.8 140.4 35.0 32.1 39.1 15 14 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.262 114.0 18.9 -56.2 135.4 37.9 34.7 39.1 16 15 A G T 3 S+ 0 0 92 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.501 106.3 106.9 83.5 9.1 39.3 35.5 42.6 17 16 A M < - 0 0 68 -3,-1.6 -1,-0.2 64,-0.1 2,-0.2 -0.933 51.9-156.4-123.1 143.1 37.7 32.3 44.1 18 17 A D - 0 0 69 -2,-0.4 3,-0.1 1,-0.2 -4,-0.1 -0.638 38.9 -76.3-108.4 168.6 39.2 29.0 45.2 19 18 A G - 0 0 4 -2,-0.2 -1,-0.2 1,-0.1 2,-0.1 0.054 61.7 -77.7 -58.7 167.4 37.6 25.6 45.6 20 19 A P - 0 0 0 0, 0.0 38,-2.1 0, 0.0 -1,-0.1 -0.440 35.8-176.3 -74.8 146.4 35.2 24.7 48.4 21 20 A K B +b 58 0B 125 36,-0.3 2,-0.5 -2,-0.1 38,-0.2 -0.606 23.9 159.1-136.2 64.4 36.6 23.8 51.9 22 21 A V - 0 0 45 36,-2.7 55,-0.0 -2,-0.1 0, 0.0 -0.875 41.9-113.7-102.5 121.4 33.3 22.9 53.7 23 22 A K - 0 0 137 -2,-0.5 2,-0.5 1,-0.1 -2,-0.0 -0.238 23.8-120.5 -57.4 135.4 33.6 20.7 56.8 24 23 A Q - 0 0 30 36,-0.1 -1,-0.1 35,-0.1 3,-0.0 -0.673 25.4-132.5 -78.4 124.8 32.2 17.2 56.8 25 24 A W - 0 0 179 -2,-0.5 36,-0.1 36,-0.2 -1,-0.0 -0.651 32.4 -98.5 -76.6 133.3 29.5 16.7 59.5 26 25 A P - 0 0 66 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.238 46.0-149.3 -53.0 134.3 30.0 13.5 61.6 27 26 A L - 0 0 19 105,-0.3 107,-0.5 107,-0.2 35,-0.0 -0.684 14.9 -99.9-108.0 161.0 27.7 10.7 60.3 28 27 A T > - 0 0 77 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.313 38.1-110.7 -70.1 161.4 25.8 7.7 61.9 29 28 A E H > S+ 0 0 129 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.945 119.0 52.1 -59.6 -47.9 27.4 4.2 61.6 30 29 A E H > S+ 0 0 116 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.829 112.0 47.4 -58.2 -34.3 24.7 3.0 59.2 31 30 A K H > S+ 0 0 39 2,-0.2 4,-2.5 3,-0.2 -1,-0.2 0.908 111.4 49.5 -73.7 -42.6 25.3 6.1 57.0 32 31 A I H X S+ 0 0 16 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.924 113.5 47.0 -61.8 -44.2 29.1 5.7 57.0 33 32 A K H X S+ 0 0 128 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.937 111.4 50.6 -62.9 -49.6 28.7 1.9 56.0 34 33 A A H X S+ 0 0 6 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.928 113.8 45.6 -53.9 -48.6 26.2 2.8 53.3 35 34 A L H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.888 109.9 53.2 -63.9 -43.6 28.6 5.4 51.8 36 35 A V H X S+ 0 0 44 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.950 112.0 45.9 -57.9 -47.6 31.7 3.1 52.1 37 36 A E H X S+ 0 0 109 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.897 115.6 46.1 -60.3 -45.6 29.8 0.4 50.1 38 37 A I H X S+ 0 0 40 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.961 115.7 46.2 -60.8 -54.4 28.6 3.0 47.4 39 38 A C H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.801 109.0 52.3 -61.4 -37.7 32.0 4.6 47.1 40 39 A T H X S+ 0 0 54 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.909 112.3 48.4 -66.3 -39.7 34.1 1.4 46.8 41 40 A E H X S+ 0 0 121 -4,-1.7 4,-1.4 -5,-0.2 -2,-0.2 0.931 112.9 45.8 -64.9 -46.3 31.7 0.3 44.0 42 41 A M H <>S+ 0 0 15 -4,-2.3 5,-1.5 1,-0.2 6,-0.7 0.828 110.8 54.6 -63.8 -36.9 31.9 3.7 42.1 43 42 A E H ><5S+ 0 0 56 -4,-2.0 3,-0.7 4,-0.2 -1,-0.2 0.865 108.2 48.5 -64.1 -38.8 35.8 3.6 42.5 44 43 A K H 3<5S+ 0 0 182 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.808 109.0 53.9 -69.8 -33.1 35.9 0.1 40.9 45 44 A E T 3<5S- 0 0 92 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.496 119.0-112.4 -79.7 -6.8 33.7 1.4 38.0 46 45 A G T < 5S+ 0 0 32 -3,-0.7 -3,-0.2 -4,-0.3 -2,-0.1 0.211 86.7 117.3 91.6 -8.4 36.1 4.3 37.4 47 46 A K S - 0 0 25 -2,-0.3 3,-0.6 1,-0.1 -1,-0.1 -0.114 36.6-103.3 -77.3 179.4 45.8 11.9 49.6 53 52 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.536 106.4 85.2 -85.6 -4.4 45.4 14.4 52.4 54 53 A E T 3 + 0 0 151 2,-0.0 -3,-0.0 0, 0.0 0, 0.0 0.798 68.6 89.3 -60.6 -35.0 47.4 17.1 50.5 55 54 A N < - 0 0 21 -3,-0.6 -4,-0.0 1,-0.1 70,-0.0 -0.535 63.1-166.6 -67.3 119.1 44.1 18.1 48.6 56 55 A P + 0 0 71 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.422 50.6 101.9 -94.6 0.7 42.6 20.9 50.8 57 56 A Y + 0 0 24 67,-0.2 2,-0.3 -36,-0.1 -36,-0.3 -0.498 44.9 178.6 -86.6 153.9 39.1 21.0 49.2 58 57 A N B -b 21 0B 15 -38,-2.1 -36,-2.7 -2,-0.2 70,-0.2 -0.942 17.0-172.7-158.1 139.0 36.0 19.4 50.6 59 58 A T B -d 128 0C 0 68,-1.3 70,-0.5 -2,-0.3 16,-0.1 -0.991 38.2-107.2-124.6 134.3 32.3 19.1 49.8 60 59 A P - 0 0 24 0, 0.0 14,-2.3 0, 0.0 2,-0.3 -0.319 30.0-154.3 -67.9 146.0 29.8 17.5 52.3 61 60 A V E +F 73 0D 7 68,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.895 12.3 179.8-116.7 147.6 28.3 14.0 51.8 62 61 A F E -F 72 0D 94 10,-2.5 10,-2.8 -2,-0.3 2,-0.4 -0.912 14.5-146.3-139.5 162.9 25.0 12.5 53.0 63 62 A A E -F 71 0D 0 -2,-0.3 2,-0.3 8,-0.2 8,-0.2 -0.997 13.9-175.1-137.0 131.8 23.2 9.2 52.7 64 63 A I E F 70 0D 68 6,-2.0 6,-2.6 -2,-0.4 -2,-0.0 -0.943 360.0 360.0-125.4 149.8 19.4 8.5 52.6 65 64 A K 0 0 140 -2,-0.3 -1,-0.2 4,-0.2 3,-0.1 0.872 360.0 360.0 -90.6 360.0 17.3 5.3 52.5 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 0 166 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -12.0 16.1 -1.3 51.4 68 70 A K - 0 0 130 -3,-0.1 2,-0.3 1,-0.0 -34,-0.0 -0.511 360.0-139.3 -91.2 157.5 18.7 0.6 49.3 69 71 A W - 0 0 48 -2,-0.2 2,-0.3 -35,-0.1 -4,-0.2 -0.863 10.6-154.7-113.2 148.3 20.8 3.7 50.2 70 72 A R E -F 64 0D 125 -6,-2.6 -6,-2.0 -2,-0.3 2,-0.5 -0.946 15.1-126.9-127.8 145.4 21.8 6.7 48.0 71 73 A K E -F 63 0D 32 -2,-0.3 2,-0.5 -8,-0.2 -8,-0.2 -0.828 21.3-165.4 -91.1 122.1 24.7 9.1 48.2 72 74 A L E -F 62 0D 83 -10,-2.8 -10,-2.5 -2,-0.5 2,-0.5 -0.949 1.1-164.6-111.5 119.1 23.8 12.8 48.3 73 75 A V E -F 61 0D 26 -2,-0.5 2,-1.3 76,-0.2 -12,-0.2 -0.923 15.0-141.5-105.1 123.8 26.6 15.3 47.6 74 76 A D > + 0 0 57 -14,-2.3 3,-0.5 -2,-0.5 4,-0.2 -0.691 27.8 169.6 -87.7 90.2 25.9 18.9 48.5 75 77 A F T 3> + 0 0 4 -2,-1.3 4,-3.2 1,-0.2 5,-0.2 0.306 40.5 113.8 -84.7 12.7 27.6 20.8 45.7 76 78 A R H 3> S+ 0 0 184 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.842 80.9 43.3 -50.2 -42.4 26.0 24.2 46.7 77 79 A E H <> S+ 0 0 53 -3,-0.5 4,-0.8 2,-0.2 -1,-0.2 0.927 115.7 45.6 -73.4 -46.1 29.5 25.7 47.6 78 80 A L H >> S+ 0 0 0 -4,-0.2 4,-1.5 1,-0.2 3,-0.9 0.898 111.4 54.7 -61.1 -44.7 31.3 24.3 44.5 79 81 A N H 3< S+ 0 0 41 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.854 105.1 53.1 -57.0 -39.3 28.4 25.5 42.3 80 82 A K H 3< S+ 0 0 106 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.719 116.2 40.4 -68.1 -22.4 28.7 29.1 43.7 81 83 A R H << S+ 0 0 55 -3,-0.9 -67,-3.3 -4,-0.8 -2,-0.2 0.596 93.5 98.6-104.9 -14.8 32.5 29.0 42.8 82 84 A T B < S-A 13 0A 0 -4,-1.5 -69,-0.3 -69,-0.3 3,-0.1 -0.528 82.5-103.4 -75.2 142.9 32.3 27.2 39.4 83 85 A Q - 0 0 25 -71,-2.3 2,-0.2 -2,-0.2 -1,-0.1 -0.082 42.5 -94.4 -55.3 161.0 32.4 29.5 36.2 84 86 A D - 0 0 62 520,-0.1 2,-0.3 -71,-0.1 -1,-0.1 -0.509 40.8-149.7 -78.7 150.2 29.1 30.1 34.4 85 87 A F - 0 0 18 -2,-0.2 519,-0.2 521,-0.1 2,-0.1 -0.757 26.3 -88.4-114.8 164.7 28.3 27.9 31.4 86 88 A W - 0 0 35 517,-2.6 2,-0.1 -2,-0.3 521,-0.1 -0.443 57.3 -89.6 -69.2 145.5 26.4 28.5 28.2 87 89 A E - 0 0 121 519,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.385 32.8-136.2 -58.6 129.4 22.6 27.9 28.4 88 90 A V S S- 0 0 54 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.981 80.3 -0.8 -52.8 -67.7 21.8 24.3 27.5 89 91 A Q - 0 0 51 599,-0.1 -1,-0.2 1,-0.1 3,-0.1 -0.948 52.1-149.9-129.9 145.5 18.8 25.0 25.3 90 92 A L S S- 0 0 75 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.569 84.8 -9.8 -89.4 -4.2 17.1 28.2 24.2 91 93 A G S S- 0 0 24 594,-0.1 -1,-0.1 593,-0.0 0, 0.0 -0.946 71.6-106.1-172.0 175.2 13.7 26.4 23.9 92 94 A I - 0 0 75 -2,-0.3 594,-0.1 -3,-0.1 593,-0.1 -0.949 43.4 -97.8-118.4 140.2 12.1 23.0 23.8 93 95 A P - 0 0 12 0, 0.0 592,-0.1 0, 0.0 287,-0.1 -0.258 32.8-141.7 -56.7 141.6 10.8 21.3 20.7 94 96 A H > - 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0 0 3 74,-3.2 3,-0.6 -2,-0.4 2,-0.3 -0.690 25.2-124.7 -80.2 127.5 21.6 7.2 27.3 110 112 A G T 3 S- 0 0 23 103,-2.4 103,-0.5 -2,-0.4 5,-0.1 -0.650 83.6 -10.1 -77.2 131.7 22.3 4.9 30.3 111 113 A D T 3> S- 0 0 114 -2,-0.3 4,-1.1 3,-0.1 -1,-0.2 0.858 82.2-174.5 40.4 57.2 24.0 6.7 33.3 112 114 A A T X4 S+ 0 0 5 -3,-0.6 3,-0.6 2,-0.2 35,-0.1 0.804 71.6 39.9 -43.3 -63.3 24.7 9.8 31.3 113 115 A Y G >4 S+ 0 0 50 1,-0.2 3,-1.6 2,-0.2 34,-1.4 0.895 114.7 54.1 -63.4 -40.9 26.7 12.1 33.6 114 116 A F G 34 S+ 0 0 41 1,-0.3 -1,-0.2 32,-0.2 -2,-0.2 0.731 101.4 62.1 -67.2 -18.1 28.7 9.1 34.9 115 117 A S G << S+ 0 0 0 -4,-1.1 -111,-3.2 -3,-0.6 -1,-0.3 0.348 95.3 70.7 -88.4 4.1 29.6 8.2 31.2 116 118 A V S < S- 0 0 2 -3,-1.6 31,-1.5 -113,-0.2 42,-0.1 -0.977 81.2-121.9-127.8 133.5 31.5 11.4 30.5 117 119 A P B -J 146 0G 14 0, 0.0 -108,-0.3 0, 0.0 29,-0.3 -0.382 18.4-130.6 -72.6 158.2 34.9 12.5 32.0 118 120 A L - 0 0 1 27,-2.8 5,-0.1 -110,-0.1 -110,-0.1 -0.777 39.8 -85.1-104.8 143.9 35.6 15.6 34.1 119 121 A D >> - 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