==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 12-DEC-12 4IDK . COMPND 2 MOLECULE: REVERSE TRANSCRIPTASE/RIBONUCLEASE H; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.D.BAUMAN,D.PATEL,E.ARNOLD . 968 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47154.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 594 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 14.4 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 . 56 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 3 1 0 1 1 1 1 3 2 1 4 0 1 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 3 7 1 2 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 . 5 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 -1 A M 0 0 206 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.7 71.4 -28.0 65.9 2 0 A V - 0 0 118 213,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.914 360.0-123.1 -96.7 115.4 71.6 -27.2 62.2 3 1 A P - 0 0 113 0, 0.0 2,-0.3 0, 0.0 212,-0.1 -0.272 28.5-159.7 -57.1 141.3 71.1 -23.4 61.9 4 2 A I - 0 0 93 210,-0.1 210,-0.2 211,-0.1 209,-0.1 -0.908 22.6-108.1-120.6 152.4 68.2 -22.4 59.7 5 3 A S - 0 0 58 208,-2.7 2,-0.1 -2,-0.3 3,-0.0 -0.626 37.7-124.9 -74.4 135.8 67.5 -19.1 58.0 6 4 A P - 0 0 96 0, 0.0 2,-0.5 0, 0.0 209,-0.1 -0.424 20.8-113.6 -75.0 157.7 64.7 -17.2 59.7 7 5 A I - 0 0 29 207,-0.1 2,-0.2 -2,-0.1 158,-0.0 -0.833 33.7-121.6 -90.9 125.4 61.7 -16.0 57.6 8 6 A E - 0 0 130 -2,-0.5 2,-0.2 157,-0.1 115,-0.1 -0.485 26.9-123.3 -68.7 136.9 61.7 -12.3 57.4 9 7 A T - 0 0 55 -2,-0.2 113,-0.1 113,-0.1 -1,-0.1 -0.533 13.8-126.7 -80.1 146.8 58.5 -10.7 58.8 10 8 A V - 0 0 12 111,-0.3 113,-0.5 -2,-0.2 2,-0.3 -0.828 29.6-118.8 -87.1 126.6 56.4 -8.4 56.7 11 9 A P - 0 0 70 0, 0.0 2,-0.4 0, 0.0 593,-0.0 -0.537 36.2-162.6 -66.5 132.0 55.7 -5.1 58.6 12 10 A V - 0 0 10 -2,-0.3 2,-0.3 74,-0.0 594,-0.0 -0.927 10.3-172.6-124.9 142.7 52.0 -4.8 59.2 13 11 A K - 0 0 135 -2,-0.4 74,-2.0 593,-0.1 2,-0.2 -0.919 24.2-119.3-128.4 155.3 49.8 -1.8 60.0 14 12 A L B -A 86 0A 25 -2,-0.3 72,-0.2 72,-0.2 3,-0.1 -0.531 53.7 -82.4 -76.4 157.3 46.3 -1.0 61.0 15 13 A K > - 0 0 67 70,-2.5 3,-2.1 -2,-0.2 -1,-0.1 -0.333 66.8 -78.9 -57.3 145.3 44.3 1.3 58.7 16 14 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.157 116.1 10.4 -51.8 138.6 45.0 5.0 59.4 17 15 A G T 3 S+ 0 0 93 1,-0.2 2,-0.3 -3,-0.1 -2,-0.1 0.353 104.0 117.1 76.4 -6.5 43.2 6.4 62.5 18 16 A M < - 0 0 90 -3,-2.1 -1,-0.2 67,-0.1 2,-0.2 -0.694 48.7-156.0 -97.4 144.8 42.1 2.9 63.5 19 17 A D - 0 0 61 -2,-0.3 -4,-0.1 1,-0.2 3,-0.1 -0.580 34.8 -79.8-104.9 177.6 43.0 1.1 66.7 20 18 A G - 0 0 0 -2,-0.2 -1,-0.2 1,-0.1 2,-0.1 -0.244 58.1 -81.7 -74.2 166.8 43.0 -2.7 67.4 21 19 A P - 0 0 0 0, 0.0 38,-2.3 0, 0.0 2,-0.4 -0.417 32.8-170.5 -70.4 136.0 39.8 -4.7 68.2 22 20 A K B +b 59 0B 124 36,-0.2 2,-0.4 -2,-0.1 38,-0.2 -0.847 23.9 163.0-122.3 105.9 38.3 -4.8 71.7 23 21 A V - 0 0 43 36,-1.4 2,-0.0 -2,-0.4 58,-0.0 -0.950 40.0-112.4-131.0 129.4 35.6 -7.4 71.6 24 22 A K - 0 0 141 -2,-0.4 2,-0.4 1,-0.1 35,-0.0 -0.314 30.8-124.4 -58.6 134.3 33.9 -9.2 74.4 25 23 A Q - 0 0 28 36,-0.1 -1,-0.1 35,-0.1 3,-0.1 -0.708 27.2-121.6 -78.7 129.4 34.7 -12.9 74.8 26 24 A W - 0 0 131 -2,-0.4 36,-0.1 36,-0.2 2,-0.1 -0.345 28.4-104.3 -65.0 147.4 31.6 -15.1 74.7 27 25 A P - 0 0 107 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.489 42.6-159.6 -67.7 148.3 31.0 -17.4 77.7 28 26 A L - 0 0 33 108,-0.1 35,-0.0 -2,-0.1 -3,-0.0 -0.905 22.2 -95.3-129.3 157.2 31.8 -21.0 76.9 29 27 A T > - 0 0 73 -2,-0.3 4,-2.0 1,-0.1 3,-0.4 -0.332 39.5-110.4 -66.6 155.2 30.8 -24.3 78.3 30 28 A E H > S+ 0 0 124 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.855 120.1 55.2 -55.3 -36.2 33.2 -25.9 80.9 31 29 A E H > S+ 0 0 110 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.864 106.1 49.2 -65.2 -41.2 34.0 -28.5 78.3 32 30 A K H > S+ 0 0 49 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.927 110.0 51.7 -64.5 -45.5 35.0 -26.0 75.6 33 31 A I H X S+ 0 0 10 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.939 109.4 49.0 -55.3 -53.0 37.3 -24.1 78.0 34 32 A K H X S+ 0 0 141 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.883 112.6 48.4 -55.9 -42.9 39.1 -27.3 79.0 35 33 A A H X S+ 0 0 13 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.887 111.9 49.2 -68.0 -38.3 39.6 -28.2 75.3 36 34 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.881 108.3 53.5 -67.1 -39.8 40.9 -24.7 74.5 37 35 A V H X S+ 0 0 47 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.937 111.1 46.9 -58.2 -46.8 43.3 -24.7 77.4 38 36 A E H X S+ 0 0 137 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.938 114.1 46.7 -62.1 -49.2 44.7 -28.0 76.1 39 37 A I H X S+ 0 0 35 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.957 115.0 45.5 -57.0 -51.9 44.9 -26.7 72.5 40 38 A C H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 -1,-0.2 0.837 108.2 57.6 -65.1 -34.4 46.6 -23.4 73.5 41 39 A T H X S+ 0 0 49 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.955 111.0 43.3 -57.4 -51.1 49.0 -25.2 75.9 42 40 A E H X S+ 0 0 104 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.922 114.3 49.5 -58.9 -49.0 50.2 -27.3 72.9 43 41 A M H <>S+ 0 0 27 -4,-2.6 5,-1.9 1,-0.2 6,-0.7 0.869 109.6 52.7 -59.8 -37.9 50.3 -24.3 70.6 44 42 A E H ><5S+ 0 0 64 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.893 105.2 54.8 -64.7 -40.6 52.3 -22.3 73.2 45 43 A K H 3<5S+ 0 0 159 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.855 107.8 49.8 -61.0 -35.5 54.8 -25.2 73.4 46 44 A E T 3<5S- 0 0 106 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.494 116.8-115.4 -83.4 -5.8 55.3 -24.9 69.7 47 45 A G T < 5S+ 0 0 38 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.486 82.2 121.2 87.0 3.6 55.8 -21.2 69.9 48 46 A K S - 0 0 21 -2,-0.3 3,-0.8 1,-0.1 -1,-0.1 -0.181 36.9 -99.4 -84.0 177.4 49.7 -9.8 80.8 54 52 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.621 108.4 83.0 -68.8 -16.0 46.5 -7.8 81.7 55 53 A E T 3 + 0 0 155 2,-0.1 -3,-0.0 0, 0.0 0, 0.0 0.814 64.9 92.5 -63.3 -33.4 48.2 -4.7 80.2 56 54 A N < - 0 0 19 -3,-0.8 -4,-0.0 1,-0.2 73,-0.0 -0.527 60.8-163.3 -67.5 114.2 47.2 -5.5 76.6 57 55 A P + 0 0 78 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.533 56.5 100.0 -72.8 -15.1 43.9 -3.7 76.0 58 56 A Y + 0 0 21 70,-0.2 2,-0.3 -36,-0.1 -36,-0.2 -0.401 45.1 175.4 -82.1 149.4 43.0 -5.7 72.9 59 57 A N B -b 22 0B 18 -38,-2.3 -36,-1.4 70,-0.1 73,-0.2 -0.941 15.2-174.7-153.8 145.1 40.7 -8.7 72.5 60 58 A T B -d 132 0C 2 71,-1.3 73,-0.6 -2,-0.3 19,-0.1 -0.991 38.0-106.5-131.1 139.0 39.3 -11.0 69.8 61 59 A P - 0 0 3 0, 0.0 17,-2.8 0, 0.0 2,-0.4 -0.327 29.4-154.7 -72.5 144.6 36.7 -13.7 70.5 62 60 A V E -F 77 0D 0 71,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.921 10.4-171.7-119.6 143.4 37.6 -17.4 70.6 63 61 A F E -F 76 0D 53 13,-3.1 13,-2.4 -2,-0.4 2,-0.4 -0.867 16.0-142.0-129.4 162.9 35.3 -20.4 69.9 64 62 A A E -F 75 0D 4 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.996 19.2-174.0-126.3 128.1 35.5 -24.1 70.2 65 63 A I E -F 74 0D 67 9,-1.8 9,-1.5 -2,-0.4 2,-0.4 -0.984 17.1-149.2-126.8 132.4 33.8 -26.4 67.6 66 64 A K E -F 73 0D 71 -2,-0.4 2,-0.5 7,-0.2 7,-0.2 -0.811 36.2-112.3 -88.8 132.6 33.4 -30.1 67.5 67 65 A K - 0 0 113 5,-1.1 5,-0.2 -2,-0.4 -1,-0.0 -0.566 49.2 -77.1 -75.6 119.9 33.3 -31.4 63.9 68 66 A K S S- 0 0 201 -2,-0.5 2,-0.6 1,-0.2 -2,-0.1 0.109 117.0 -0.1 47.2-116.6 30.0 -32.8 62.8 69 67 A D S S+ 0 0 152 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.948 108.8 94.8-102.4 111.0 29.9 -36.2 64.4 70 68 A S S S- 0 0 35 -2,-0.6 -4,-0.0 1,-0.0 0, 0.0 -0.954 70.3-122.1-178.4 166.5 33.2 -36.6 66.4 71 69 A T S S+ 0 0 123 -2,-0.3 2,-0.3 -5,-0.1 -1,-0.0 0.427 76.8 104.5 -98.1 -1.6 34.8 -36.2 69.8 72 70 A K - 0 0 128 -5,-0.2 -5,-1.1 1,-0.0 2,-0.3 -0.644 54.4-152.6 -94.4 137.2 37.6 -33.8 68.7 73 71 A W E -F 66 0D 38 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.785 7.9-167.2-102.2 145.6 37.7 -30.1 69.4 74 72 A R E -F 65 0D 123 -9,-1.5 -9,-1.8 -2,-0.3 2,-0.5 -0.971 23.0-116.4-129.6 152.3 39.4 -27.4 67.3 75 73 A K E -F 64 0D 28 -2,-0.3 2,-0.5 -11,-0.2 -11,-0.2 -0.720 28.4-176.7 -91.1 127.2 40.2 -23.8 68.1 76 74 A L E -F 63 0D 63 -13,-2.4 -13,-3.1 -2,-0.5 2,-0.5 -0.966 8.2-163.2-126.6 118.4 38.6 -21.0 66.1 77 75 A V E -F 62 0D 15 -2,-0.5 2,-1.1 76,-0.3 -15,-0.2 -0.841 18.4-136.5 -98.1 130.2 39.4 -17.4 66.6 78 76 A D + 0 0 31 -17,-2.8 3,-0.4 -2,-0.5 4,-0.2 -0.736 27.3 173.9 -93.7 106.3 36.9 -14.9 65.1 79 77 A F > + 0 0 4 -2,-1.1 4,-3.1 1,-0.2 5,-0.2 0.209 39.9 115.8 -94.6 7.1 39.0 -12.3 63.5 80 78 A R H > S+ 0 0 167 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.877 79.7 44.8 -48.1 -44.8 36.2 -10.3 61.8 81 79 A E H > S+ 0 0 52 -3,-0.4 4,-1.0 2,-0.2 -1,-0.2 0.940 115.1 46.1 -70.0 -46.4 36.8 -7.1 63.9 82 80 A L H > S+ 0 0 0 -4,-0.2 4,-0.8 1,-0.2 3,-0.4 0.879 109.8 56.7 -61.2 -37.6 40.6 -7.2 63.5 83 81 A N H >< S+ 0 0 39 -4,-3.1 3,-0.8 1,-0.2 -1,-0.2 0.908 102.3 53.9 -62.7 -40.7 40.2 -7.8 59.8 84 82 A K H 3< S+ 0 0 132 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.801 114.1 43.9 -57.3 -31.4 38.1 -4.7 59.3 85 83 A R H 3< S+ 0 0 68 -4,-1.0 -70,-2.5 -3,-0.4 2,-0.3 0.506 93.4 98.3 -97.6 -3.8 40.8 -2.7 60.9 86 84 A T B << S-A 14 0A 0 -3,-0.8 -72,-0.2 -4,-0.8 3,-0.1 -0.621 80.0-102.9 -88.8 143.3 43.8 -4.3 59.2 87 85 A Q - 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