==== 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 21-SEP-92 1HEG . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR K.MURTHY,E.L.WINBORNE,M.D.MINNICH,J.S.CULP,C.DEBOUCK . 100 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7031.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 60.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 31.0 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 . 3 3.0 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 . 13 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.0 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 0 1 1 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 E P 0 0 157 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.8 -13.1 40.2 30.0 2 2 E Q - 0 0 187 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.935 360.0-164.1-108.9 130.6 -14.6 38.6 26.8 3 3 E I - 0 0 93 -2,-0.4 2,-0.3 6,-0.0 0, 0.0 -0.975 7.0-164.8-128.2 115.8 -13.0 35.6 25.2 4 4 E T > - 0 0 98 -2,-0.4 3,-0.6 1,-0.0 2,-0.1 -0.654 26.7-125.8 -93.3 148.6 -13.5 34.3 21.7 5 5 E L T 3 S+ 0 0 128 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 -0.167 76.2 111.2 -92.5 37.9 -12.2 30.8 20.9 6 6 E W T 3 S+ 0 0 228 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.847 90.4 29.5 -75.5 -31.8 -10.1 31.5 17.8 7 7 E Q S < S- 0 0 167 -3,-0.6 -1,-0.2 1,-0.1 3,-0.0 -0.928 107.9 -83.8-129.0 145.7 -7.2 30.7 20.0 8 8 E R - 0 0 192 -2,-0.3 2,-1.2 1,-0.1 -2,-0.1 -0.206 52.6-110.5 -47.1 139.5 -6.8 28.3 23.0 9 9 E P + 0 0 24 0, 0.0 15,-2.0 0, 0.0 2,-0.3 -0.660 48.6 178.8 -75.2 92.0 -8.0 30.3 26.1 10 10 E L E -A 23 0A 90 -2,-1.2 2,-0.3 13,-0.2 13,-0.2 -0.760 7.1-177.5-105.7 156.1 -4.8 30.8 28.0 11 11 E V E -A 22 0A 17 11,-3.4 11,-3.7 -2,-0.3 2,-0.4 -0.973 27.2-117.1-146.9 156.2 -4.3 32.6 31.3 12 12 E T E -A 21 0A 90 -2,-0.3 55,-1.6 9,-0.3 56,-0.4 -0.764 35.6-178.1 -88.7 125.7 -1.6 33.7 33.8 13 13 E I E -AB 20 66A 2 7,-3.2 7,-1.6 -2,-0.4 2,-0.4 -0.847 21.1-145.1-129.8 160.2 -1.9 32.2 37.3 14 14 E K E +AB 19 65A 94 51,-1.1 51,-2.1 -2,-0.3 2,-0.4 -0.987 25.1 169.4-134.4 119.1 0.1 32.5 40.5 15 15 E I E > -AB 18 64A 0 3,-1.8 3,-2.3 -2,-0.4 49,-0.1 -0.995 67.2 -23.0-137.0 122.3 0.4 29.4 42.6 16 16 E G T 3 S- 0 0 49 47,-0.7 2,-0.1 -2,-0.4 -1,-0.1 0.896 127.0 -47.9 33.6 72.7 2.7 29.0 45.6 17 17 E G T 3 S+ 0 0 64 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.192 114.3 106.2 56.8 -2.1 5.0 31.8 44.4 18 18 E Q E < -A 15 0A 71 -3,-2.3 -3,-1.8 -2,-0.1 2,-0.7 -0.918 61.9-135.5-112.0 132.4 5.5 30.7 40.7 19 19 E L E +A 14 0A 113 -2,-0.4 2,-0.2 -5,-0.2 -5,-0.2 -0.785 36.7 159.5 -88.5 109.3 3.9 32.4 37.7 20 20 E K E -A 13 0A 41 -7,-1.6 -7,-3.2 -2,-0.7 2,-0.4 -0.696 37.2-120.3-123.6 173.6 2.4 29.9 35.1 21 21 E E E -A 12 0A 121 -9,-0.3 62,-0.4 -2,-0.2 2,-0.3 -0.926 31.0-172.5-120.1 137.6 -0.2 30.0 32.2 22 22 E A E -A 11 0A 1 -11,-3.7 -11,-3.4 -2,-0.4 2,-0.4 -0.902 23.1-116.5-130.8 158.6 -3.2 27.7 32.4 23 23 E L E -Ac 10 84A 18 60,-1.5 62,-2.7 -2,-0.3 2,-0.8 -0.896 22.1-129.6-100.5 124.6 -6.0 26.7 30.1 24 24 E L E - c 0 85A 35 -15,-2.0 2,-0.5 -2,-0.4 62,-0.1 -0.683 34.1-174.2 -78.9 112.7 -9.6 27.7 30.9 25 25 E D > - 0 0 18 60,-2.7 3,-1.2 -2,-0.8 62,-0.2 -0.858 26.0-179.8-121.6 100.6 -11.5 24.3 30.4 26 26 E T T 3 S+ 0 0 77 -2,-0.5 -1,-0.1 1,-0.3 61,-0.1 0.662 87.2 60.0 -62.9 -22.5 -15.3 24.0 30.7 27 27 E G T 3 S+ 0 0 27 59,-0.1 2,-0.6 1,-0.0 -1,-0.3 0.186 88.8 91.8 -93.8 20.1 -15.1 20.3 30.0 28 28 E A < - 0 0 0 -3,-1.2 59,-2.6 57,-0.2 60,-0.2 -0.940 52.5-171.4-125.0 111.6 -12.9 19.7 33.1 29 29 E D S S+ 0 0 71 -2,-0.6 59,-0.3 57,-0.2 2,-0.3 0.686 76.2 46.0 -66.9 -25.5 -14.6 18.9 36.3 30 30 E D S S- 0 0 36 57,-0.1 2,-0.6 -3,-0.1 45,-0.1 -0.891 77.2-120.8-130.7 154.6 -11.2 19.4 37.9 31 31 E T + 0 0 0 43,-0.4 45,-2.1 -2,-0.3 2,-0.4 -0.881 36.4 172.8 -95.0 114.9 -8.1 21.5 38.2 32 32 E V E -dE 76 84A 4 -2,-0.6 52,-1.9 52,-0.6 2,-0.4 -0.996 4.3-179.9-132.3 121.5 -4.9 19.6 37.2 33 33 E L E -d 77 0A 0 43,-1.9 45,-1.8 -2,-0.4 3,-0.2 -0.925 30.6 -99.1-126.9 146.4 -1.5 21.2 36.9 34 34 E E - 0 0 78 -2,-0.4 2,-0.5 43,-0.3 -1,-0.2 0.414 65.5 -55.8 -45.1-177.6 1.9 19.8 35.9 35 35 E E + 0 0 110 45,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.640 70.0 164.9 -76.3 122.7 4.6 18.9 38.4 36 36 E N - 0 0 17 -2,-0.5 2,-1.1 -3,-0.2 41,-0.0 -0.855 49.4 -98.7-130.6 164.7 5.3 22.0 40.5 37 37 E S + 0 0 102 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.821 58.0 165.6 -87.2 101.6 7.1 22.3 43.8 38 38 E L - 0 0 23 -2,-1.1 2,-0.4 2,-0.1 -2,-0.0 -0.946 23.9-147.5-122.8 141.1 4.2 22.4 46.1 39 39 E P + 0 0 101 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.903 51.1 66.8-114.0 140.2 4.4 22.0 49.9 40 40 E G S S- 0 0 58 -2,-0.4 2,-0.3 2,-0.0 -2,-0.1 -0.671 87.8 -57.9 139.5-179.1 1.8 20.4 52.2 41 41 E R - 0 0 240 -2,-0.2 2,-0.3 17,-0.0 0, 0.0 -0.716 58.2-174.1 -92.7 145.5 0.5 16.9 52.6 42 42 E W - 0 0 110 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.776 15.0-134.7-133.2 171.2 -1.1 15.3 49.6 43 43 E K E -F 58 0A 111 15,-0.7 15,-4.0 -2,-0.3 2,-0.1 -0.973 22.1-112.6-133.9 145.9 -3.0 12.2 48.6 44 44 E P E +F 57 0A 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.482 47.9 157.7 -73.6 146.5 -2.9 9.7 45.7 45 45 E K E -F 56 0A 68 11,-1.3 11,-3.5 -2,-0.1 2,-0.4 -0.919 31.1-129.6-165.7 159.9 -5.9 9.9 43.4 46 46 E M E +F 55 0A 118 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.933 19.7 177.1-125.6 144.1 -7.0 9.0 39.9 47 47 E I E -F 54 0A 21 7,-1.3 7,-0.8 -2,-0.4 2,-0.3 -0.893 19.4-133.0-135.9 162.1 -8.7 11.1 37.2 48 48 E G E +F 53 0A 19 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.906 20.7 172.9-125.9 151.3 -9.6 10.2 33.6 49 49 E G E > -F 52 0A 27 3,-1.9 3,-1.6 -2,-0.3 -2,-0.0 -0.714 57.6 -74.6-138.9-175.5 -9.2 12.0 30.2 50 50 E I T 3 S+ 0 0 147 1,-0.3 3,-0.0 -2,-0.2 -2,-0.0 0.879 132.6 42.1 -53.5 -46.8 -9.8 10.8 26.7 51 51 E G T 3 S- 0 0 76 1,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.220 121.1 -91.9 -82.6 4.0 -6.7 8.7 26.7 52 52 E G E < -F 49 0A 19 -3,-1.6 -3,-1.9 2,-0.0 2,-0.4 -0.941 56.5 -30.7 136.1-141.2 -7.0 7.2 30.2 53 53 E F E -F 48 0A 164 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.932 33.6-171.8-141.6 125.6 -6.0 7.7 33.8 54 54 E I E -F 47 0A 59 -7,-0.8 -7,-1.3 -2,-0.4 2,-0.3 -0.838 31.2-120.5-109.5 145.2 -2.9 9.3 35.4 55 55 E K E -F 46 0A 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.671 38.9-171.1 -83.1 139.8 -2.4 9.0 39.2 56 56 E V E -F 45 0A 7 -11,-3.5 -11,-1.3 -2,-0.3 2,-0.5 -0.703 25.2-115.8-124.1 178.1 -2.3 12.6 40.6 57 57 E R E -FG 44 77A 79 20,-1.4 20,-2.3 -2,-0.3 2,-0.7 -0.995 29.8-139.2-122.7 119.7 -1.4 14.0 43.9 58 58 E Q E +FG 43 76A 36 -15,-4.0 -15,-0.7 -2,-0.5 2,-0.3 -0.842 24.7 173.9 -99.2 103.6 -4.3 15.7 45.6 59 59 E Y E - G 0 75A 18 16,-1.6 16,-2.2 -2,-0.7 2,-0.3 -0.805 14.0-161.4 -98.8 128.7 -3.7 19.0 47.5 60 60 E D E + 0 0 70 -2,-0.3 14,-0.3 14,-0.2 13,-0.0 -0.859 60.9 27.9-123.2 159.2 -6.7 20.9 48.8 61 61 E Q E S+ 0 0 155 -2,-0.3 2,-0.3 1,-0.2 13,-0.2 0.841 75.5 162.9 61.0 40.3 -7.2 24.5 50.0 62 62 E I E - G 0 73A 28 11,-3.0 11,-2.4 -3,-0.2 2,-0.4 -0.639 37.2-127.8 -91.8 139.5 -4.6 26.0 47.7 63 63 E L E + G 0 72A 92 -2,-0.3 -47,-0.7 9,-0.2 2,-0.3 -0.790 34.1 171.3 -88.9 128.8 -4.5 29.7 47.0 64 64 E I E -BG 15 71A 1 7,-1.9 7,-2.4 -2,-0.4 2,-0.6 -0.963 25.8-145.5-147.1 131.9 -4.4 30.5 43.3 65 65 E E E -BG 14 70A 65 -51,-2.1 -51,-1.1 -2,-0.3 2,-0.5 -0.923 17.0-163.6-104.2 112.7 -4.8 33.9 41.5 66 66 E I E > S-BG 13 69A 2 3,-4.7 3,-4.0 -2,-0.6 -53,-0.2 -0.897 73.1 -25.1-103.7 127.3 -6.6 33.5 38.2 67 67 E C T 3 S- 0 0 68 -55,-1.6 -1,-0.2 -2,-0.5 -54,-0.1 0.881 130.1 -48.1 34.2 52.1 -6.2 36.4 35.8 68 68 E G T 3 S+ 0 0 64 -56,-0.4 2,-0.5 -3,-0.3 -1,-0.3 0.722 117.9 120.7 66.7 19.0 -5.7 38.5 38.9 69 69 E H E < - G 0 66A 94 -3,-4.0 -3,-4.7 2,-0.0 2,-0.4 -0.966 58.9-136.1-114.6 123.6 -8.7 36.9 40.6 70 70 E K E + G 0 65A 151 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.637 32.2 161.3 -86.9 131.7 -8.1 35.1 43.9 71 71 E A E - G 0 64A 4 -7,-2.4 -7,-1.9 -2,-0.4 2,-0.4 -0.907 26.0-142.9-142.1 167.2 -9.8 31.7 44.5 72 72 E I E + G 0 63A 68 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.981 38.0 117.4-137.0 122.6 -9.2 28.8 46.8 73 73 E G E - G 0 62A 14 -11,-2.4 -11,-3.0 -2,-0.4 2,-0.5 -0.882 61.0 -60.2-160.4-167.2 -9.7 25.1 46.0 74 74 E T E - 0 0 41 -2,-0.3 -43,-0.4 -14,-0.3 2,-0.3 -0.835 46.9-176.0 -90.2 131.7 -8.5 21.6 45.5 75 75 E V E - G 0 59A 1 -16,-2.2 -16,-1.6 -2,-0.5 2,-0.4 -0.935 11.6-152.6-130.8 140.9 -5.8 21.3 42.8 76 76 E L E -dG 32 58A 1 -45,-2.1 -43,-1.9 -2,-0.3 2,-0.4 -0.996 7.1-151.1-120.0 132.2 -4.3 18.0 41.7 77 77 E V E +dG 33 57A 2 -20,-2.3 -20,-1.4 -2,-0.4 -43,-0.3 -0.841 34.9 127.0-106.9 135.9 -0.7 17.8 40.3 78 78 E G - 0 0 2 -45,-1.8 2,-2.1 -2,-0.4 -22,-0.1 -0.943 67.5 -55.8-167.5-175.4 0.3 15.2 37.7 79 79 E P S S+ 0 0 97 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.509 71.9 153.9 -83.4 74.6 1.8 14.2 34.3 80 80 E T - 0 0 16 -2,-2.1 -45,-0.2 1,-0.1 -46,-0.1 -0.782 49.4-136.8-103.7 139.0 -0.5 16.5 32.3 81 81 E P S S+ 0 0 117 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.895 90.1 10.7 -62.5 -39.6 0.3 17.9 28.9 82 82 E V S S- 0 0 51 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.951 84.6-103.5-139.0 148.3 -1.1 21.4 29.8 83 83 E N - 0 0 13 -62,-0.4 -60,-1.5 -2,-0.3 2,-0.4 -0.554 41.6-156.2 -76.6 147.8 -2.3 23.0 33.0 84 84 E I E -cE 23 32A 7 -52,-1.9 2,-0.6 -62,-0.2 -52,-0.6 -0.974 19.1-150.2-131.2 140.1 -6.1 23.2 33.2 85 85 E I E -c 24 0A 0 -62,-2.7 -60,-2.7 -2,-0.4 -57,-0.2 -0.952 31.1-166.3-108.0 112.5 -8.5 25.4 35.1 86 86 E G >> - 0 0 0 -2,-0.6 4,-1.8 -62,-0.1 3,-1.6 -0.479 36.4 -89.1 -98.0 177.1 -11.6 23.2 35.7 87 87 E R H 3> S+ 0 0 118 -59,-2.6 4,-1.2 1,-0.3 5,-0.2 0.598 116.4 73.2 -61.0 -25.0 -15.1 24.1 36.8 88 88 E N H 34 S+ 0 0 44 -59,-0.3 -1,-0.3 -60,-0.2 -14,-0.1 0.699 113.7 28.5 -69.1 -15.2 -14.3 23.8 40.6 89 89 E L H X> S+ 0 0 1 -3,-1.6 4,-1.0 2,-0.1 3,-0.7 0.700 112.2 61.8-112.1 -38.2 -12.4 27.1 40.1 90 90 E L H 3<>S+ 0 0 9 -4,-1.8 5,-3.1 1,-0.3 -3,-0.2 0.692 99.8 58.7 -62.2 -21.3 -14.2 28.7 37.2 91 91 E T T ><5S+ 0 0 95 -4,-1.2 3,-0.8 3,-0.2 -1,-0.3 0.854 103.1 55.4 -75.4 -33.5 -17.4 28.8 39.3 92 92 E Q T <45S+ 0 0 107 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.780 107.8 42.3 -69.4 -36.5 -15.4 30.8 41.8 93 93 E I T 3<5S- 0 0 46 -4,-1.0 -1,-0.2 -24,-0.1 -2,-0.1 0.030 120.1-115.1 -93.3 13.1 -14.2 33.7 39.5 94 94 E G T < 5 - 0 0 56 -3,-0.8 2,-0.3 -5,-0.2 -3,-0.2 0.788 48.1-179.5 46.5 57.8 -17.8 33.5 38.2 95 95 E C < - 0 0 64 -5,-3.1 2,-0.3 -6,-0.1 -1,-0.2 -0.562 3.1-171.8 -79.3 130.5 -17.1 32.3 34.6 96 96 E T - 0 0 110 -2,-0.3 2,-0.3 2,-0.0 -5,-0.0 -0.896 20.8-130.0-126.6 159.7 -20.1 31.7 32.3 97 97 E L - 0 0 124 -2,-0.3 2,-0.4 -71,-0.0 0, 0.0 -0.780 29.5-165.5-102.9 150.1 -20.4 30.3 28.8 98 98 E N 0 0 132 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.996 360.0 360.0-143.9 145.3 -22.4 32.4 26.4 99 99 E F 0 0 278 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.154 360.0 360.0-161.2 360.0 -24.0 31.9 23.0 100 ! 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 0.0 101 201 E X 0 0 237 0, 0.0 -52,-0.1 0, 0.0 -54,-0.0 0.000 360.0 360.0 360.0 360.0 -12.6 14.2 34.6