==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-MAY-11 3S85 . COMPND 2 MOLECULE: PROTEASE/REVERSE TRANSCRIPTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR D.A.DEGOEY,W.J.FLOSI,D.J.GRAMPOVNIK,C.A.FLENTGE . 1188 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57398.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 818 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 426 35.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 34 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 191 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.0 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 10 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 RESIDUES PER ALPHA HELIX . 0 17 6 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 . 12 11 20 1 1 11 9 13 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 . 0 0 6 0 0 0 12 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 P 0 0 86 0, 0.0 198,-1.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.5 -13.8 -4.4 11.0 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.7 197,-0.1 196,-0.2 -0.941 360.0-159.4-108.3 121.9 -13.2 -5.9 7.6 3 3 A I E -A 197 0A 33 194,-3.4 194,-2.6 -2,-0.5 2,-0.0 -0.883 4.2-156.5-107.1 108.7 -12.2 -3.5 4.8 4 4 A T - 0 0 69 -2,-0.7 3,-0.3 192,-0.2 192,-0.1 -0.272 17.6-129.0 -71.7 167.9 -12.8 -4.7 1.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.245 76.0 107.1-115.1 14.9 -10.7 -3.1 -1.4 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.829 93.7 30.8 -58.3 -34.1 -13.1 -1.9 -4.1 7 7 A Q S S- 0 0 147 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.718 110.9 -76.2-114.2 168.9 -12.4 1.6 -2.8 8 8 A R - 0 0 143 -2,-0.2 2,-2.3 1,-0.1 119,-0.1 -0.473 49.0-115.8 -61.7 135.4 -9.3 3.1 -1.3 9 9 A P + 0 0 3 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.432 53.7 164.9 -77.2 68.3 -9.0 1.9 2.4 10 10 A L E +D 23 0B 69 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.732 6.8 169.6 -91.1 131.9 -9.4 5.4 3.9 11 11 A V E -D 22 0B 21 11,-2.4 11,-1.9 -2,-0.4 2,-0.4 -0.833 35.9 -95.8-133.2 171.8 -10.2 5.8 7.6 12 12 A T E -D 21 0B 86 -2,-0.3 55,-1.7 9,-0.2 2,-0.4 -0.747 38.6-174.4 -92.0 135.7 -10.4 8.4 10.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.7 -2,-0.4 2,-0.5 -0.978 16.1-148.0-130.1 143.1 -7.4 9.0 12.6 14 14 A K E +DE 19 65B 96 51,-2.2 51,-2.7 -2,-0.4 2,-0.4 -0.959 23.0 166.5-111.8 121.9 -6.9 11.2 15.7 15 15 A I E > S-D 18 0B 2 3,-2.3 3,-1.1 -2,-0.5 49,-0.1 -0.989 71.2 -16.1-134.3 124.8 -3.4 12.6 16.3 16 16 A G T 3 S- 0 0 78 47,-0.4 2,-0.2 -2,-0.4 3,-0.1 0.785 126.3 -54.9 54.5 33.5 -2.7 15.4 18.8 17 17 A G T 3 S+ 0 0 59 1,-0.3 -1,-0.3 0, 0.0 2,-0.1 -0.260 114.1 112.3 97.9 -44.5 -6.4 16.3 19.0 18 18 A Q E < -D 15 0B 102 -3,-1.1 -3,-2.3 -2,-0.2 2,-0.4 -0.381 61.6-137.2 -68.5 134.6 -6.8 16.9 15.3 19 19 A L E +D 14 0B 130 -5,-0.2 2,-0.3 -2,-0.1 -5,-0.2 -0.762 30.9 175.2 -86.4 138.8 -9.0 14.4 13.2 20 20 A K E -D 13 0B 47 -7,-2.7 -7,-3.1 -2,-0.4 2,-0.3 -0.972 31.7-121.5-143.3 155.6 -7.6 13.4 9.8 21 21 A E E +D 12 0B 131 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.758 38.0 176.3 -91.0 144.8 -8.3 11.1 6.9 22 22 A A E -D 11 0B 1 -11,-1.9 -11,-2.4 -2,-0.3 2,-0.5 -0.996 30.0-118.7-154.2 149.4 -5.5 8.6 6.1 23 23 A L E -Df 10 84B 13 60,-3.3 62,-3.0 -2,-0.3 2,-0.9 -0.770 22.2-134.5 -92.4 124.2 -4.8 5.6 3.7 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.5 62,-0.1 -0.699 34.9-172.1 -77.2 105.7 -4.2 2.2 5.3 25 25 A D > + 0 0 17 60,-2.7 3,-1.0 -2,-0.9 62,-0.3 -0.874 29.3 178.1-119.8 105.9 -1.1 1.3 3.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 98,-0.1 0.596 85.1 62.9 -78.9 -12.1 0.5 -2.2 3.3 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.6 96,-0.1 -1,-0.2 0.301 88.1 89.7 -92.1 7.1 3.1 -1.2 0.7 28 28 A A < - 0 0 14 -3,-1.0 59,-2.5 57,-0.2 60,-0.2 -0.929 53.3-170.4-111.3 119.7 4.5 1.4 3.1 29 29 A D S S+ 0 0 52 -2,-0.6 59,-0.9 57,-0.2 2,-0.3 0.860 78.8 44.0 -62.4 -38.6 7.3 0.5 5.5 30 30 A D S S- 0 0 53 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.718 80.3-121.9-116.8 155.6 6.8 3.9 7.2 31 31 A T - 0 0 1 43,-0.4 45,-3.2 -2,-0.3 2,-0.4 -0.878 34.9-179.6 -96.4 125.3 3.9 6.1 8.4 32 32 A V E -gH 76 84B 6 52,-1.8 52,-3.0 -2,-0.5 2,-0.3 -0.980 5.5-172.7-135.6 121.5 3.9 9.5 6.7 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 3,-0.2 -0.724 35.3 -84.2-113.1 160.5 1.5 12.4 7.2 34 34 A E E S-g 78 0B 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.258 70.1 -65.3 -64.3 149.1 1.1 15.8 5.5 35 35 A E S S+ 0 0 111 43,-0.7 2,-0.3 45,-0.1 -1,-0.2 0.025 81.4 124.3 -43.0 129.9 3.2 18.7 6.7 36 36 A M - 0 0 23 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.957 57.7 -90.9-174.2 165.4 2.4 19.7 10.3 37 37 A N - 0 0 127 -2,-0.3 0, 0.0 40,-0.0 0, 0.0 -0.706 32.9-174.8 -90.4 145.6 4.0 20.3 13.7 38 38 A L - 0 0 12 -2,-0.3 2,-0.0 2,-0.2 -2,-0.0 -0.979 37.7 -89.1-134.4 148.2 4.2 17.5 16.3 39 39 A P S S- 0 0 109 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.321 79.0 -19.6 -61.6 130.6 5.4 18.0 19.9 40 40 A G S S+ 0 0 62 19,-0.1 2,-0.2 -2,-0.0 -2,-0.2 -0.458 96.6 22.9 97.6-145.2 9.1 17.5 20.6 41 41 A R + 0 0 218 -2,-0.2 19,-0.6 19,-0.1 2,-0.3 -0.426 53.9 170.2 -82.6 138.7 12.2 16.0 19.0 42 42 A W E -I 59 0B 114 -2,-0.2 17,-0.2 17,-0.2 15,-0.0 -0.971 18.6-153.3-143.2 155.8 12.7 15.2 15.3 43 43 A K E -I 58 0B 108 15,-1.5 15,-3.5 -2,-0.3 2,-0.2 -0.978 28.7-110.8-126.8 143.1 15.3 14.1 12.8 44 44 A P E +I 57 0B 88 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.518 43.7 174.9 -65.7 137.3 15.6 14.7 9.0 45 45 A K E -I 56 0B 77 11,-2.0 11,-2.7 -2,-0.2 2,-0.5 -0.964 26.5-134.6-139.9 159.1 15.1 11.5 7.0 46 46 A M E -I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.972 21.4-172.8-114.3 128.2 14.8 10.5 3.3 47 47 A I E -I 54 0B 18 7,-1.9 7,-2.0 -2,-0.5 2,-0.4 -0.929 9.0-148.7-118.5 149.2 12.1 8.2 2.1 48 48 A G E +I 53 0B 49 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.942 25.6 147.5-121.9 137.0 11.6 6.6 -1.3 49 49 A G E > -I 52 0B 28 3,-2.4 3,-1.0 -2,-0.4 2,-0.3 -0.495 59.1 -31.5-135.2-153.3 8.5 5.6 -3.3 50 50 A I T 3 S+ 0 0 24 1,-0.2 101,-1.7 -2,-0.2 102,-1.1 -0.584 127.4 6.7 -71.4 129.0 7.4 5.5 -6.9 51 51 A G T 3 S- 0 0 33 128,-0.3 -1,-0.2 -2,-0.3 2,-0.2 0.643 126.3 -35.6 75.1 16.2 9.0 8.3 -8.9 52 52 A G E < -I 49 0B 28 -3,-1.0 -3,-2.4 100,-0.1 99,-0.3 -0.724 65.2 -66.9 138.8-179.4 11.4 9.6 -6.3 53 53 A F E -I 48 0B 145 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.812 31.5-158.6-107.6 147.6 12.4 10.5 -2.8 54 54 A I E -I 47 0B 21 -7,-2.0 -7,-1.9 -2,-0.3 2,-0.4 -0.962 20.6-121.1-123.8 148.3 11.0 13.2 -0.5 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.722 41.8 171.8 -85.6 134.0 12.7 14.9 2.5 56 56 A V E -I 45 0B 5 -11,-2.7 -11,-2.0 -2,-0.4 2,-0.5 -0.830 34.8-110.8-136.7 172.5 10.7 14.5 5.8 57 57 A R E -IJ 44 77B 62 20,-2.6 20,-2.0 -2,-0.2 2,-0.6 -0.950 27.8-144.8-109.3 123.2 10.8 15.0 9.6 58 58 A Q E -IJ 43 76B 31 -15,-3.5 -15,-1.5 -2,-0.5 2,-0.5 -0.781 15.2-173.6 -92.4 117.8 10.9 11.9 11.8 59 59 A Y E -IJ 42 75B 10 16,-2.4 16,-2.9 -2,-0.6 3,-0.4 -0.949 13.7-147.9-111.4 120.5 9.0 12.1 15.1 60 60 A D E + 0 0 61 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.479 67.7 13.4 -90.2 156.9 9.4 9.1 17.5 61 61 A Q E S+ 0 0 169 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.891 80.1 163.6 47.1 54.5 7.0 7.6 20.0 62 62 A I E - J 0 73B 18 11,-2.6 11,-1.9 -3,-0.4 2,-0.4 -0.853 31.6-136.4-102.1 134.6 3.9 9.4 18.6 63 63 A L E + J 0 72B 85 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.778 24.0 175.3 -89.6 130.2 0.4 8.2 19.4 64 64 A I E - J 0 71B 0 7,-2.8 7,-0.8 -2,-0.4 2,-0.6 -0.999 23.3-142.3-129.4 134.0 -2.3 7.9 16.7 65 65 A E E -EJ 14 70B 71 -51,-2.7 -51,-2.2 -2,-0.4 2,-0.5 -0.856 18.8-169.3 -90.7 123.3 -5.8 6.6 17.2 66 66 A I E S-E 13 0B 0 3,-2.4 -53,-0.2 -2,-0.6 -2,-0.0 -0.940 71.1 -27.0-119.7 109.3 -6.8 4.6 14.1 67 67 A C S S- 0 0 56 -55,-1.7 -1,-0.1 -2,-0.5 -54,-0.1 0.825 129.0 -46.8 55.4 37.2 -10.5 3.6 14.0 68 68 A G S S+ 0 0 50 1,-0.2 2,-0.4 -56,-0.2 -1,-0.2 0.897 114.0 123.8 70.7 42.9 -10.6 3.7 17.8 69 69 A H - 0 0 66 2,-0.0 -3,-2.4 -5,-0.0 -1,-0.2 -0.983 60.0-125.7-137.3 125.0 -7.4 1.7 18.2 70 70 A K E + J 0 65B 162 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.450 34.4 166.9 -70.1 135.5 -4.3 2.8 20.1 71 71 A A E - J 0 64B 1 -7,-0.8 -7,-2.8 -2,-0.2 2,-0.4 -0.935 11.9-170.7-152.4 127.7 -1.0 2.7 18.2 72 72 A I E + J 0 63B 94 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.933 33.2 84.6-120.6 141.8 2.4 4.3 19.2 73 73 A G E S- J 0 62B 18 -11,-1.9 -11,-2.6 -2,-0.4 2,-0.2 -0.987 71.0 -16.7 163.4-166.6 5.5 4.7 17.0 74 74 A T E - 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