==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-APR-05 1ZJ7 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.SKALOVA,J.DOHNALEK,J.DUSKOVA,H.PETROKOVA,J.HASEK . 100 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6869.0 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 . 6 6.0 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 A P 0 0 168 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-164.3 -13.1 38.9 30.0 2 2 A Q - 0 0 188 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.863 360.0-172.7 -98.4 129.3 -14.6 37.5 26.8 3 3 A I - 0 0 83 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.983 9.8-149.8-128.5 120.8 -12.3 34.9 25.2 4 4 A T - 0 0 90 -2,-0.4 3,-0.3 1,-0.1 0, 0.0 -0.388 17.0-127.6 -82.2 171.8 -13.0 33.4 21.7 5 5 A L S S+ 0 0 125 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.202 75.6 109.0-108.7 15.8 -11.9 29.9 20.7 6 6 A W S S+ 0 0 219 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.815 92.9 23.3 -61.0 -30.1 -10.1 30.6 17.5 7 7 A Q S S- 0 0 159 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.823 112.3 -69.7-126.4 169.0 -6.9 29.7 19.4 8 8 A R - 0 0 170 -2,-0.3 2,-1.9 1,-0.1 -2,-0.1 -0.392 48.1-118.7 -59.6 136.4 -6.3 27.6 22.6 9 9 A P + 0 0 21 0, 0.0 15,-3.2 0, 0.0 2,-0.4 -0.526 50.2 167.0 -78.8 75.8 -7.7 29.4 25.7 10 10 A L E +A 23 0A 88 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.772 8.7 178.7 -95.3 135.8 -4.4 29.7 27.6 11 11 A V E -A 22 0A 14 11,-3.2 11,-2.6 -2,-0.4 2,-0.4 -0.879 30.9-107.3-132.4 164.9 -4.0 31.9 30.6 12 12 A T E -A 21 0A 78 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.774 37.2-175.4 -94.1 134.4 -1.4 32.8 33.1 13 13 A I E -AB 20 66A 2 7,-3.2 7,-2.6 -2,-0.4 2,-0.5 -0.938 17.7-148.2-128.2 153.0 -1.7 31.4 36.6 14 14 A K E +AB 19 65A 92 51,-2.0 51,-2.8 -2,-0.3 2,-0.3 -0.991 27.6 160.2-122.1 124.6 0.3 31.8 39.8 15 15 A I E > -AB 18 64A 2 3,-2.1 3,-1.5 -2,-0.5 49,-0.1 -0.966 64.8 -3.6-149.2 126.2 0.5 28.9 42.1 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.806 127.8 -56.3 63.2 34.7 3.0 28.2 44.9 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.337 116.2 111.8 80.1 -4.3 5.1 31.3 44.1 18 18 A Q E < -A 15 0A 78 -3,-1.5 -3,-2.1 2,-0.0 2,-0.4 -0.779 62.3-132.7-108.0 147.3 5.5 30.2 40.4 19 19 A L E +A 14 0A 133 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.803 35.1 161.2 -97.4 133.4 4.2 31.5 37.1 20 20 A K E -A 13 0A 40 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.4 -0.953 36.2-121.6-145.9 164.7 2.7 29.1 34.6 21 21 A E E -A 12 0A 127 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.856 33.1-178.1-106.4 144.9 0.5 29.0 31.6 22 22 A A E -A 11 0A 1 -11,-2.6 -11,-3.2 -2,-0.4 2,-0.5 -0.988 26.6-119.3-145.3 152.1 -2.7 26.8 31.7 23 23 A L E -Ac 10 84A 16 60,-2.7 62,-3.3 -2,-0.3 2,-0.9 -0.786 23.3-132.0 -92.4 126.7 -5.6 25.8 29.4 24 24 A L E - c 0 85A 31 -15,-3.2 2,-0.6 -2,-0.5 62,-0.2 -0.728 34.2-172.4 -78.4 112.4 -9.1 26.8 30.5 25 25 A D > - 0 0 16 60,-2.7 3,-1.8 -2,-0.9 62,-0.3 -0.839 26.7-178.3-119.2 101.9 -10.9 23.5 29.9 26 26 A T T 3 S+ 0 0 72 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.695 86.5 60.9 -67.4 -16.7 -14.7 23.2 30.2 27 27 A G T 3 S+ 0 0 43 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.323 88.0 86.0 -92.1 8.3 -14.4 19.5 29.5 28 28 A A < - 0 0 9 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.929 56.5-164.2-110.5 124.8 -12.3 18.8 32.6 29 29 A D S S+ 0 0 100 -2,-0.5 59,-1.7 57,-0.2 2,-0.2 0.930 78.7 40.2 -68.8 -39.6 -13.9 18.1 35.9 30 30 A D S S- 0 0 59 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.601 80.3-117.5-110.8 166.8 -10.6 18.7 37.7 31 31 A T - 0 0 1 43,-0.3 45,-2.6 -2,-0.2 2,-0.4 -0.868 33.8-176.1-100.2 127.3 -7.5 20.9 37.5 32 32 A V E -dE 76 84A 11 52,-1.7 52,-2.7 -2,-0.5 2,-0.3 -0.986 4.9-164.8-132.1 126.4 -4.4 19.0 36.7 33 33 A L E -d 77 0A 2 43,-2.9 45,-1.7 -2,-0.4 47,-0.3 -0.849 28.8-103.5-110.6 146.1 -0.8 20.5 36.6 34 34 A E S S- 0 0 87 -2,-0.3 -1,-0.1 1,-0.2 48,-0.0 -0.219 71.6 -59.4 -57.0 152.5 2.4 19.2 35.1 35 35 A E S S+ 0 0 108 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.030 76.7 158.1 -40.2 125.3 4.8 17.9 37.8 36 36 A M - 0 0 12 -3,-0.2 2,-0.7 2,-0.0 -3,-0.1 -0.989 48.1-100.8-152.7 157.4 5.6 20.6 40.3 37 37 A S + 0 0 98 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.738 48.3 165.6 -84.0 116.2 6.9 21.2 43.8 38 38 A L - 0 0 14 -2,-0.7 2,-0.3 2,-0.1 -2,-0.0 -0.920 28.5-129.6-127.5 148.1 3.9 22.0 45.9 39 39 A P + 0 0 98 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.779 57.8 47.6-104.6 155.1 3.9 21.9 49.6 40 40 A G S S- 0 0 63 -2,-0.3 2,-0.2 19,-0.0 -2,-0.1 -0.675 85.0 -46.1 120.2-174.9 1.5 20.2 52.0 41 41 A R + 0 0 227 -2,-0.2 19,-0.4 19,-0.1 2,-0.3 -0.505 54.9 176.6 -91.0 164.2 -0.2 16.8 52.6 42 42 A W - 0 0 98 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.991 26.6-133.4-162.5 164.2 -1.9 14.7 49.8 43 43 A K E -F 58 0A 106 15,-1.2 15,-2.5 -2,-0.3 13,-0.0 -0.944 34.5-112.4-122.0 141.5 -3.7 11.5 48.8 44 44 A P E +F 57 0A 87 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.379 41.2 177.2 -71.1 157.2 -2.9 9.6 45.7 45 45 A K E -F 56 0A 80 11,-2.2 11,-2.3 -2,-0.0 2,-0.4 -0.968 25.2-136.8-153.6 165.2 -5.5 9.5 42.9 46 46 A M E -F 55 0A 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.998 22.2-173.9-128.8 129.7 -6.1 8.2 39.5 47 47 A I E -F 54 0A 29 7,-2.8 7,-2.6 -2,-0.4 2,-0.3 -0.897 7.8-147.7-123.8 158.3 -7.8 10.3 36.7 48 48 A G E +F 53 0A 61 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.907 23.3 146.7-129.0 155.6 -8.9 9.5 33.2 49 49 A G E > -F 52 0A 41 3,-2.7 3,-1.5 -2,-0.3 2,-0.6 -0.738 62.8 -38.0-153.7-160.7 -9.2 11.1 29.8 50 50 A I T 3 S+ 0 0 122 51,-0.9 3,-0.0 1,-0.2 0, 0.0 -0.683 130.2 32.1 -76.5 121.4 -9.0 10.3 26.2 51 51 A G T 3 S- 0 0 88 -2,-0.6 2,-0.4 -3,-0.0 -1,-0.2 0.104 122.8 -81.4 117.5 -20.5 -6.1 7.9 26.0 52 52 A G E < -F 49 0A 45 -3,-1.5 -3,-2.7 2,-0.0 2,-0.3 -0.955 64.6 -35.9 131.6-149.0 -6.5 6.2 29.4 53 53 A F E -F 48 0A 135 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.884 37.8-166.2-125.0 151.0 -5.7 6.9 33.0 54 54 A I E -F 47 0A 53 -7,-2.6 -7,-2.8 -2,-0.3 2,-0.5 -0.925 24.0-120.0-129.5 157.4 -2.8 8.6 35.0 55 55 A K E +F 46 0A 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.840 39.2 168.4 -99.1 129.7 -1.8 8.6 38.6 56 56 A V E -F 45 0A 1 -11,-2.3 -11,-2.2 -2,-0.5 2,-0.4 -0.849 32.8-115.3-132.9 169.4 -1.7 12.1 40.2 57 57 A R E -FG 44 77A 46 20,-3.8 20,-2.6 -2,-0.3 2,-0.6 -0.914 26.6-138.3-109.7 138.1 -1.4 13.6 43.8 58 58 A Q E -FG 43 76A 32 -15,-2.5 -15,-1.2 -2,-0.4 2,-0.5 -0.863 18.0-175.8-105.8 123.1 -4.3 15.6 45.2 59 59 A Y E - G 0 75A 8 16,-2.3 16,-2.5 -2,-0.6 3,-0.3 -0.933 13.8-151.3-111.7 129.6 -3.7 18.8 47.2 60 60 A D E + 0 0 48 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.700 69.0 17.4-103.9 155.0 -6.7 20.5 48.7 61 61 A Q E S+ 0 0 143 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.943 77.0 164.7 53.1 56.2 -7.1 24.2 49.5 62 62 A I E - G 0 73A 22 11,-2.9 11,-1.7 -3,-0.3 2,-0.5 -0.866 35.5-128.7-102.9 138.4 -4.4 25.4 47.2 63 63 A L E + G 0 72A 91 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.744 32.6 173.8 -87.1 129.1 -4.3 29.1 46.4 64 64 A I E -BG 15 71A 2 7,-2.7 7,-2.0 -2,-0.5 2,-0.7 -0.991 24.6-147.4-133.9 140.0 -4.1 29.8 42.6 65 65 A E E -BG 14 70A 55 -51,-2.8 -51,-2.0 -2,-0.4 2,-0.6 -0.940 16.2-170.1-109.1 111.5 -4.4 33.2 40.9 66 66 A I E > -BG 13 69A 2 3,-2.7 3,-2.3 -2,-0.7 -53,-0.2 -0.910 66.2 -45.0-103.0 116.8 -6.0 32.7 37.5 67 67 A C T 3 S- 0 0 75 -55,-2.2 -53,-0.1 -2,-0.6 -56,-0.0 -0.436 126.9 -24.6 56.0-125.6 -5.7 35.9 35.5 68 68 A G T 3 S+ 0 0 61 -2,-0.1 2,-0.4 2,-0.0 -1,-0.3 0.544 119.8 92.5 -94.5 -1.7 -6.7 38.4 38.2 69 69 A H E < - G 0 66A 99 -3,-2.3 -3,-2.7 24,-0.0 2,-0.3 -0.772 60.9-146.3-101.7 135.3 -8.8 36.2 40.4 70 70 A K E + G 0 65A 139 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.685 24.7 172.2 -91.5 142.8 -7.6 34.3 43.5 71 71 A V E - G 0 64A 10 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.4 -0.981 23.4-146.8-148.4 153.1 -9.3 30.9 44.2 72 72 A I E + G 0 63A 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.997 43.7 115.2-125.8 126.4 -8.7 28.1 46.6 73 73 A G E - G 0 62A 14 -11,-1.7 -11,-2.9 -2,-0.4 2,-0.2 -0.950 63.0 -54.8-168.8-174.1 -9.4 24.5 45.5 74 74 A T E - 0 0 38 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.3 -0.547 42.4-169.3 -81.9 141.3 -8.1 21.1 44.8 75 75 A V E - G 0 59A 0 -16,-2.5 -16,-2.3 -2,-0.2 2,-0.4 -0.999 11.7-146.0-135.0 133.4 -5.3 20.7 42.3 76 76 A L E -dG 32 58A 1 -45,-2.6 -43,-2.9 -2,-0.4 2,-0.5 -0.847 12.6-163.0 -99.5 133.9 -4.1 17.4 41.0 77 77 A V E +dG 33 57A 0 -20,-2.6 -20,-3.8 -2,-0.4 -43,-0.2 -0.978 36.0 102.7-121.1 129.7 -0.4 17.1 40.2 78 78 A G S S- 0 0 1 -45,-1.7 2,-1.0 -2,-0.5 -43,-0.3 -0.937 79.6 -42.1-175.6-168.2 0.8 14.3 38.0 79 79 A P + 0 0 86 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.020 69.6 148.3 -70.7 31.0 2.1 13.5 34.5 80 80 A T - 0 0 16 -2,-1.0 -45,-0.2 -47,-0.3 -2,-0.1 -0.362 51.2-131.4 -64.2 146.3 -0.4 15.5 32.4 81 81 A P S S+ 0 0 92 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.888 87.5 15.3 -67.0 -35.2 1.1 16.8 29.1 82 82 A T S S- 0 0 47 -50,-0.1 2,-0.4 -49,-0.0 -50,-0.1 -0.953 87.5 -99.0-137.1 154.9 -0.2 20.3 29.7 83 83 A N - 0 0 10 -62,-0.3 -60,-2.7 -2,-0.3 2,-0.4 -0.593 42.7-169.8 -71.7 126.5 -1.6 22.3 32.7 84 84 A V E -cE 23 32A 8 -52,-2.7 -52,-1.7 -2,-0.4 2,-0.7 -0.971 18.5-147.4-124.5 135.1 -5.4 22.3 32.5 85 85 A I E -c 24 0A 1 -62,-3.3 -60,-2.7 -2,-0.4 -57,-0.2 -0.902 29.0-163.1 -97.6 113.3 -7.8 24.5 34.7 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.1 -62,-0.2 3,-1.7 -0.267 34.7 -85.5 -92.4 179.0 -11.0 22.4 35.2 87 87 A R H 3> S+ 0 0 117 -59,-3.1 4,-2.2 -62,-0.3 5,-0.3 0.777 116.5 71.9 -57.1 -31.3 -14.5 23.2 36.3 88 88 A N H 34 S+ 0 0 48 -59,-1.7 4,-0.3 -60,-0.2 -1,-0.3 0.844 115.4 26.3 -56.7 -29.7 -13.8 22.9 40.0 89 89 A L H <> S+ 0 0 0 -3,-1.7 4,-1.1 2,-0.1 3,-0.2 0.782 112.7 66.3 -99.3 -31.9 -11.9 26.2 39.6 90 90 A L H <>S+ 0 0 8 -4,-2.1 5,-2.3 1,-0.3 3,-0.4 0.852 99.9 53.1 -59.2 -36.4 -13.7 27.7 36.5 91 91 A T T ><5S+ 0 0 91 -4,-2.2 3,-1.6 1,-0.2 -1,-0.3 0.908 103.3 59.5 -65.1 -37.2 -16.9 28.0 38.6 92 92 A Q T 345S+ 0 0 109 -4,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.772 107.3 44.2 -61.6 -28.6 -14.8 30.0 41.3 93 93 A I T 3<5S- 0 0 33 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.343 118.2-111.5 -99.5 9.1 -13.9 32.7 38.8 94 94 A G T < 5 + 0 0 55 -3,-1.6 -3,-0.2 1,-0.2 2,-0.2 0.696 53.2 174.7 73.1 21.9 -17.4 32.9 37.4 95 95 A C < + 0 0 57 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.385 3.0 175.6 -67.1 129.5 -16.5 31.4 34.1 96 96 A T - 0 0 104 -2,-0.2 2,-0.3 2,-0.0 -1,-0.0 -0.923 27.6-127.3-131.2 157.4 -19.4 30.7 31.6 97 97 A L - 0 0 112 -2,-0.3 2,-0.3 -71,-0.0 0, 0.0 -0.783 30.9-172.6 -98.8 148.0 -19.7 29.5 28.0 98 98 A N 0 0 129 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.993 360.0 360.0-148.3 138.9 -21.8 31.7 25.6 99 99 A F 0 0 264 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.951 360.0 360.0-162.8 360.0 -23.1 31.4 22.1 100 ! 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 A X 0 0 288 0, 0.0 -51,-0.9 0, 0.0 -17,-0.1 0.000 360.0 360.0 360.0 360.0 -7.3 18.0 26.5