==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JUL-09 3I8W . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR P.REZACOVA . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 29.3 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 . 2 2.0 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 . 14 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 0 115 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 173.7 -1.6 75.4 40.3 2 2 A Q - 0 0 177 2,-0.0 2,-0.6 0, 0.0 0, 0.0 -0.992 360.0-159.8-113.6 126.1 -3.5 74.7 43.5 3 3 A I - 0 0 70 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.925 4.9-149.7-112.3 119.9 -4.9 71.2 43.5 4 4 A T - 0 0 68 -2,-0.6 3,-0.2 1,-0.1 -2,-0.0 -0.339 10.2-137.0 -82.6 168.4 -7.7 70.4 45.9 5 5 A L S S+ 0 0 124 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.216 73.4 105.0-118.2 14.6 -8.2 67.0 47.4 6 6 A W S S+ 0 0 232 2,-0.1 2,-0.3 3,-0.0 -1,-0.1 0.792 93.9 30.3 -62.7 -32.6 -12.0 66.5 47.2 7 7 A K S S- 0 0 156 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.850 112.8 -76.2-118.3 162.4 -11.2 64.1 44.3 8 8 A R - 0 0 206 -2,-0.3 2,-2.6 1,-0.1 -2,-0.1 -0.388 50.7-114.7 -54.0 133.7 -8.1 61.9 43.7 9 9 A P + 0 0 27 0, 0.0 15,-2.7 0, 0.0 2,-0.5 -0.408 56.0 159.4 -75.8 67.5 -5.3 64.2 42.5 10 10 A L E +A 23 0A 66 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.817 12.1 172.8 -91.1 128.0 -5.0 62.6 39.1 11 11 A V E -A 22 0A 19 11,-2.7 11,-2.6 -2,-0.5 2,-0.4 -0.875 36.2-102.4-132.2 161.6 -3.4 64.8 36.5 12 12 A T E -A 21 0A 92 -2,-0.3 55,-1.0 9,-0.2 2,-0.3 -0.725 39.7-172.4 -83.3 129.7 -2.2 64.6 33.0 13 13 A I E -AB 20 66A 1 7,-3.2 7,-2.3 -2,-0.4 2,-0.5 -0.869 17.9-140.9-115.4 157.3 1.6 64.1 32.6 14 14 A K E +AB 19 65A 100 51,-2.0 51,-2.4 -2,-0.3 2,-0.3 -0.988 32.3 158.1-117.4 125.3 3.8 64.2 29.6 15 15 A I E > -AB 18 64A 1 3,-2.6 3,-2.1 -2,-0.5 49,-0.1 -0.984 66.0 -1.8-148.2 133.3 6.6 61.7 29.5 16 16 A G T 3 S- 0 0 39 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.847 129.3 -58.7 52.5 35.6 8.6 60.2 26.6 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.560 117.3 111.4 75.4 7.6 6.4 62.2 24.2 18 18 A Q E < -A 15 0A 77 -3,-2.1 -3,-2.6 2,-0.0 2,-0.5 -0.873 64.4-130.2-116.8 147.0 3.3 60.5 25.6 19 19 A L E +A 14 0A 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.826 34.5 167.2 -93.3 133.0 0.3 61.7 27.7 20 20 A K E -A 13 0A 25 -7,-2.3 -7,-3.2 -2,-0.5 2,-0.4 -0.954 35.9-117.7-139.1 158.4 -0.6 59.7 30.7 21 21 A E E +A 12 0A 123 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.836 39.1 176.7 -95.7 134.5 -2.8 60.0 33.8 22 22 A A E -A 11 0A 0 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.980 28.5-122.4-141.2 149.7 -0.9 59.9 37.1 23 23 A L E -Ac 10 84A 32 60,-3.0 62,-3.1 -2,-0.3 2,-0.8 -0.795 19.2-135.6 -94.1 126.3 -1.6 60.2 40.8 24 24 A L E - c 0 85A 24 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.740 33.8-174.8 -81.4 113.5 0.2 62.9 42.8 25 25 A D > - 0 0 50 60,-2.8 3,-1.8 -2,-0.8 62,-0.3 -0.860 28.1-178.8-126.6 98.7 1.1 60.8 45.8 26 26 A T T 3 S+ 0 0 75 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.692 87.3 63.8 -69.8 -16.5 2.7 62.4 48.9 27 27 A G T 3 S+ 0 0 66 59,-0.0 2,-0.4 60,-0.0 -1,-0.3 0.534 89.5 81.4 -80.7 -7.6 2.7 59.0 50.5 28 28 A A < - 0 0 19 -3,-1.8 59,-3.1 57,-0.2 60,-0.1 -0.859 59.4-161.9-105.5 131.9 5.1 57.5 47.8 29 29 A D S S+ 0 0 95 -2,-0.4 59,-1.4 57,-0.2 2,-0.2 0.861 76.4 35.0 -72.0 -37.9 8.8 58.0 48.0 30 30 A D S S- 0 0 96 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.596 79.2-112.3-120.8 171.5 9.3 57.2 44.3 31 31 A T - 0 0 1 43,-0.4 45,-2.3 -2,-0.2 2,-0.4 -0.912 27.9-175.3-111.6 128.6 7.7 57.5 40.9 32 32 A V E -dE 76 84A 21 52,-1.6 52,-2.9 -2,-0.5 2,-0.4 -0.995 2.5-173.0-127.7 131.0 6.4 54.4 39.0 33 33 A I E -d 77 0A 0 43,-2.9 45,-2.2 -2,-0.4 3,-0.2 -0.939 29.3-100.7-126.7 143.4 5.0 54.5 35.5 34 34 A E - 0 0 69 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.074 62.8 -64.1 -56.7 159.1 3.2 51.8 33.4 35 35 A E S S+ 0 0 101 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.201 77.4 138.6 -50.0 130.2 5.1 49.9 30.7 36 36 A M - 0 0 14 -3,-0.2 2,-0.4 2,-0.0 -20,-0.1 -0.967 54.4 -85.6-164.6 166.4 6.3 52.3 28.0 37 37 A S + 0 0 95 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.701 43.7 170.5 -85.3 128.6 9.2 53.1 25.7 38 38 A L - 0 0 13 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.998 28.1-122.6-136.5 141.1 11.9 55.5 27.0 39 39 A P + 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.407 66.0 31.4 -82.0 158.1 15.3 56.3 25.4 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.299 94.3 -32.6 96.1-178.0 18.7 55.8 27.1 41 41 A R + 0 0 95 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.390 53.4 178.9 -79.6 154.0 20.2 53.3 29.6 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.946 17.0-141.9-144.3 162.4 18.3 51.7 32.4 43 43 A K E -F 58 0A 105 15,-1.7 15,-3.0 -2,-0.3 2,-0.1 -0.989 27.7-106.9-129.1 144.7 19.0 49.3 35.2 44 44 A P E +F 57 0A 73 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.415 38.5 179.9 -68.8 139.3 16.8 46.5 36.6 45 45 A K E -F 56 0A 88 11,-2.3 11,-2.5 -2,-0.1 2,-0.5 -0.949 22.7-135.5-133.8 158.4 15.2 46.9 40.0 46 46 A M E +F 55 0A 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.970 31.1 170.6-115.5 124.1 12.9 44.8 42.2 47 47 A I E +F 54 0A 44 7,-2.1 7,-2.7 -2,-0.5 6,-2.6 -0.833 29.1 45.7-129.2 165.5 10.0 46.6 43.9 48 48 A G S > S+ 0 0 45 -2,-0.3 4,-0.7 4,-0.2 6,-0.1 0.380 87.3 20.3 82.5 146.2 6.9 45.7 45.9 49 49 A G T 4 S- 0 0 74 2,-0.1 2,-0.8 3,-0.1 3,-0.3 -0.213 116.7 -11.7 65.4-152.1 6.3 43.2 48.8 50 50 A I T 4 S- 0 0 176 1,-0.2 -1,-0.1 2,-0.1 -3,-0.0 -0.763 132.6 -26.4 -85.2 110.5 9.1 42.0 51.0 51 51 A G T 4 S- 0 0 86 -2,-0.8 -1,-0.2 -5,-0.0 -2,-0.1 0.760 126.8 -35.2 59.2 32.7 12.4 43.0 49.4 52 52 A G < + 0 0 19 -4,-0.7 -4,-0.2 -3,-0.3 -2,-0.1 0.397 53.2 169.9 97.0 133.1 11.2 43.1 45.8 53 53 A F + 0 0 172 -6,-2.6 2,-0.4 1,-0.3 -5,-0.2 0.501 66.1 56.0-137.3 -43.0 8.6 41.1 43.8 54 54 A I E S-F 47 0A 68 -7,-2.7 -7,-2.1 -6,-0.1 2,-0.3 -0.867 75.7-128.7-108.9 130.9 8.1 42.8 40.5 55 55 A K E +F 46 0A 150 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.576 33.7 170.4 -78.8 129.5 10.9 43.7 38.0 56 56 A V E -F 45 0A 3 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.5 -0.870 33.3-116.7-130.3 168.3 11.0 47.2 36.7 57 57 A R E -FG 44 77A 48 20,-2.5 20,-2.8 -2,-0.3 2,-0.7 -0.938 23.0-145.1-107.9 124.2 13.4 49.3 34.7 58 58 A Q E -FG 43 76A 34 -15,-3.0 -15,-1.7 -2,-0.5 2,-0.5 -0.834 17.5-173.8 -92.3 115.1 15.0 52.3 36.4 59 59 A Y E - G 0 75A 9 16,-2.6 16,-2.8 -2,-0.7 3,-0.3 -0.924 8.6-154.8-107.1 128.2 15.5 55.2 34.1 60 60 A D E + 0 0 73 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.687 67.8 21.5-100.0 158.9 17.4 58.2 35.4 61 61 A Q E S+ 0 0 169 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.848 77.2 160.5 55.5 43.8 17.3 61.9 34.3 62 62 A I E - G 0 73A 18 11,-2.5 11,-2.3 -3,-0.3 2,-0.5 -0.797 34.8-136.2 -91.9 134.5 13.8 61.6 32.7 63 63 A I E - G 0 72A 91 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.840 23.6-178.0 -95.7 126.4 11.9 64.8 32.1 64 64 A I E -BG 15 71A 0 7,-2.8 7,-2.6 -2,-0.5 2,-0.5 -0.990 17.3-145.1-122.9 130.4 8.2 64.7 33.0 65 65 A E E -BG 14 70A 69 -51,-2.4 -51,-2.0 -2,-0.4 2,-0.5 -0.860 16.5-175.3 -99.4 128.0 5.9 67.6 32.5 66 66 A I E > S-BG 13 69A 4 3,-3.0 3,-1.5 -2,-0.5 -53,-0.2 -0.971 70.9 -28.4-127.4 110.2 3.2 68.0 35.2 67 67 A C T 3 S- 0 0 57 -55,-1.0 -1,-0.1 -2,-0.5 3,-0.1 0.900 128.7 -43.6 47.4 49.4 0.5 70.8 34.7 68 68 A G T 3 S+ 0 0 59 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.578 119.1 111.1 76.2 10.3 3.0 72.9 32.7 69 69 A H E < - G 0 66A 86 -3,-1.5 -3,-3.0 2,-0.0 2,-0.3 -0.969 60.0-140.9-119.2 121.1 5.9 72.3 35.1 70 70 A K E - G 0 65A 147 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.616 18.5-174.2 -82.3 138.7 8.9 70.2 34.1 71 71 A A E - G 0 64A 2 -7,-2.6 -7,-2.8 -2,-0.3 2,-0.4 -0.954 9.7-154.0-125.4 145.0 10.5 67.8 36.6 72 72 A I E + G 0 63A 77 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.985 39.1 98.9-122.6 132.4 13.6 65.8 36.1 73 73 A G E - G 0 62A 15 -11,-2.3 -11,-2.5 -2,-0.4 2,-0.3 -0.987 66.2 -45.2 180.0-170.7 14.3 62.6 37.9 74 74 A T E - 0 0 46 -2,-0.3 2,-0.4 -14,-0.2 -43,-0.4 -0.654 44.8-169.1 -85.5 135.6 14.3 58.8 38.2 75 75 A V E - G 0 59A 0 -16,-2.8 -16,-2.6 -2,-0.3 2,-0.5 -0.989 14.1-145.8-126.0 134.2 11.3 56.9 36.9 76 76 A L E -dG 32 58A 21 -45,-2.3 -43,-2.9 -2,-0.4 2,-0.5 -0.899 19.1-159.1 -99.2 126.6 10.7 53.2 37.5 77 77 A V E +dG 33 57A 0 -20,-2.8 -20,-2.5 -2,-0.5 -43,-0.2 -0.932 34.8 102.5-113.1 123.1 8.9 51.6 34.5 78 78 A G S S- 0 0 2 -45,-2.2 2,-2.8 -2,-0.5 -43,-0.2 -0.971 78.7 -46.8-176.0-174.9 6.9 48.4 34.8 79 79 A P + 0 0 95 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.300 68.4 156.5 -73.0 64.6 3.5 46.8 35.0 80 80 A T - 0 0 23 -2,-2.8 -45,-0.1 -47,-0.1 3,-0.1 -0.699 43.9-139.8 -87.9 142.0 2.0 49.0 37.7 81 81 A P S S+ 0 0 132 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.702 89.5 30.5 -71.9 -20.6 -1.9 49.3 37.8 82 82 A V S S- 0 0 60 -59,-0.0 2,-0.4 2,-0.0 -60,-0.1 -0.998 81.9-122.6-141.7 133.2 -1.6 53.1 38.5 83 83 A N - 0 0 7 -62,-0.5 -60,-3.0 -2,-0.4 2,-0.5 -0.665 34.8-161.2 -72.1 125.1 1.0 55.7 37.5 84 84 A I E -cE 23 32A 18 -52,-2.9 -52,-1.6 -2,-0.4 2,-0.8 -0.952 17.5-158.8-119.6 122.5 2.3 57.3 40.7 85 85 A I E -c 24 0A 0 -62,-3.1 -60,-2.8 -2,-0.5 -57,-0.2 -0.899 28.9-171.5 -95.1 109.9 4.2 60.6 40.9 86 86 A G >> - 0 0 0 -2,-0.8 4,-2.2 -62,-0.2 3,-1.7 -0.261 39.7 -81.5 -98.6-175.8 6.1 60.3 44.2 87 87 A R H 3> S+ 0 0 116 -59,-3.1 4,-2.4 -62,-0.3 5,-0.3 0.780 118.7 70.5 -61.0 -27.2 8.1 62.7 46.3 88 88 A N H 34 S+ 0 0 43 -59,-1.4 4,-0.3 1,-0.2 -1,-0.3 0.828 114.2 27.8 -60.9 -32.5 11.2 62.4 44.2 89 89 A L H <> S+ 0 0 0 -3,-1.7 4,-1.3 2,-0.1 -2,-0.2 0.731 113.9 63.2 -95.9 -31.5 9.4 64.3 41.4 90 90 A L H <>S+ 0 0 8 -4,-2.2 5,-2.7 1,-0.2 4,-0.4 0.896 104.4 49.6 -59.3 -39.7 7.0 66.4 43.6 91 91 A T T ><5S+ 0 0 87 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.863 103.9 60.3 -66.6 -33.0 10.0 68.1 45.2 92 92 A Q T 345S+ 0 0 114 -5,-0.3 -1,-0.2 -4,-0.3 -2,-0.2 0.822 107.8 43.7 -65.3 -31.4 11.5 68.8 41.7 93 93 A I T 3<5S- 0 0 42 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.422 118.4-111.3 -93.2 0.8 8.4 70.8 40.7 94 94 A G T < 5 + 0 0 55 -3,-0.9 2,-0.3 -4,-0.4 -3,-0.2 0.793 55.3 171.7 77.1 30.9 8.3 72.6 44.1 95 95 A C < + 0 0 58 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.555 3.6 173.9 -78.1 134.4 5.1 70.9 45.2 96 96 A T - 0 0 96 -2,-0.3 2,-0.4 2,-0.0 -5,-0.0 -0.914 32.9-118.0-133.3 158.5 4.1 71.5 48.9 97 97 A L - 0 0 117 -2,-0.3 2,-0.4 -71,-0.0 0, 0.0 -0.840 36.7-170.3 -91.8 139.9 1.1 70.6 51.1 98 98 A N 0 0 128 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.993 360.0 360.0-139.9 129.9 -0.6 73.7 52.4 99 99 A F 0 0 271 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.263 360.0 360.0-150.7 360.0 -3.3 74.3 55.0