==== 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 09-SEP-05 2AZ8 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.HEASLET,V.KUTILEK,G.M.MORRIS,Y-C.LIN,J.H.ELDER,B.E.TORBETT . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 62.6 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 . 31 31.3 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 . 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 . 16 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.1 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 1 0 0 0 1 0 2 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 0 135 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.8 -4.1 24.2 25.3 2 2 A Q - 0 0 178 0, 0.0 2,-0.5 0, 0.0 0, 0.0 -0.932 360.0-164.2-104.8 123.6 -6.3 23.6 28.3 3 3 A I - 0 0 80 -2,-0.6 2,-0.1 6,-0.0 0, 0.0 -0.946 3.0-156.9-112.3 121.7 -7.6 26.8 29.8 4 4 A T - 0 0 75 -2,-0.5 3,-0.2 4,-0.1 0, 0.0 -0.402 19.0-127.2 -85.0 173.8 -9.1 26.8 33.4 5 5 A L S S+ 0 0 117 1,-0.2 -1,-0.0 -2,-0.1 -2,-0.0 0.194 75.3 107.0-116.2 20.8 -11.5 29.5 34.3 6 6 A W S S+ 0 0 243 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.784 93.1 33.7 -66.3 -24.0 -10.2 31.1 37.6 7 7 A K S S- 0 0 159 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.836 111.7 -78.2-124.6 162.7 -9.2 34.0 35.5 8 8 A R - 0 0 197 -2,-0.3 2,-2.4 1,-0.1 -2,-0.1 -0.433 47.9-117.7 -60.5 133.4 -10.9 35.5 32.4 9 9 A P + 0 0 25 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.410 51.7 166.0 -75.8 71.1 -9.9 33.3 29.4 10 10 A L E -A 23 0A 87 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.730 9.9-179.2 -90.8 130.7 -8.1 36.0 27.5 11 11 A V E -A 22 0A 15 11,-3.1 11,-2.8 -2,-0.4 2,-0.4 -0.858 31.7-102.2-127.4 164.4 -5.9 35.1 24.6 12 12 A T E -A 21 0A 82 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.708 39.7-174.5 -86.0 126.4 -3.6 36.8 22.1 13 13 A I E -AB 20 66A 1 7,-3.4 7,-2.7 -2,-0.4 2,-0.5 -0.900 16.0-150.3-120.9 154.2 -5.1 37.3 18.6 14 14 A K E +AB 19 65A 93 51,-2.3 51,-2.8 -2,-0.3 2,-0.4 -0.983 26.4 159.6-125.9 118.0 -3.6 38.6 15.4 15 15 A I E > -A 18 0A 3 3,-2.4 3,-2.6 -2,-0.5 49,-0.1 -0.999 66.3 -3.4-140.4 134.6 -5.9 40.4 12.9 16 16 A G T 3 S- 0 0 64 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.816 128.8 -57.9 56.2 32.6 -5.1 42.8 10.1 17 17 A G T 3 S+ 0 0 57 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.454 115.3 119.1 78.6 -2.1 -1.5 42.8 11.2 18 18 A Q E < -A 15 0A 90 -3,-2.6 -3,-2.4 2,-0.0 2,-0.5 -0.759 58.5-137.0-102.5 147.7 -2.5 43.9 14.6 19 19 A L E +A 14 0A 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.860 34.1 159.5-103.1 129.4 -1.9 42.2 18.0 20 20 A K E -A 13 0A 35 -7,-2.7 -7,-3.4 -2,-0.5 2,-0.4 -0.914 38.6-116.9-143.2 167.5 -4.8 42.2 20.5 21 21 A E E -A 12 0A 122 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.921 36.1-179.3-108.2 136.0 -6.2 40.4 23.5 22 22 A A E -A 11 0A 0 -11,-2.8 -11,-3.1 -2,-0.4 2,-0.5 -0.970 27.1-117.0-138.8 151.9 -9.6 38.7 23.2 23 23 A L E -Ac 10 84A 38 60,-3.1 62,-2.8 -2,-0.3 2,-0.9 -0.760 19.7-136.3 -92.1 123.9 -12.0 36.8 25.4 24 24 A L E - c 0 85A 27 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.692 35.7-171.1 -79.3 110.9 -12.8 33.2 24.4 25 25 A D > - 0 0 40 60,-2.3 3,-1.6 -2,-0.9 62,-0.3 -0.862 31.0-177.3-119.8 102.7 -16.5 33.4 25.0 26 26 A T T 3 S+ 0 0 75 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.702 87.9 61.0 -66.5 -18.0 -18.8 30.4 24.9 27 27 A G T 3 S+ 0 0 66 59,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.314 86.2 87.3 -91.3 7.2 -21.8 32.7 25.5 28 28 A A < - 0 0 15 -3,-1.6 59,-2.8 57,-0.2 60,-0.2 -0.937 54.9-165.7-111.7 122.4 -21.3 34.7 22.3 29 29 A D S S+ 0 0 101 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.855 80.0 34.8 -68.1 -35.8 -22.9 33.5 19.0 30 30 A D S S- 0 0 54 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.675 84.5-110.3-118.2 170.3 -20.7 35.9 17.1 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.5 -0.880 36.0-176.7 -99.7 122.9 -17.2 37.4 17.2 32 32 A V E -dE 76 84A 10 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.959 3.3-170.4-132.0 122.4 -17.2 41.1 18.1 33 33 A L E -d 77 0A 0 43,-2.8 45,-1.9 -2,-0.5 47,-0.2 -0.779 29.1-102.3-108.8 150.3 -14.1 43.3 18.2 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.118 69.9 -55.4 -59.6 163.5 -13.6 46.8 19.5 35 35 A E S S+ 0 0 113 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.074 79.4 136.8 -46.0 136.4 -13.3 49.6 16.8 36 36 A M - 0 0 16 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.934 54.4 -91.8-174.3 160.1 -10.7 48.9 14.2 37 37 A N + 0 0 142 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.709 44.3 178.6 -89.2 133.6 -10.2 49.1 10.4 38 38 A L - 0 0 10 -2,-0.4 2,-3.0 2,-0.1 4,-0.0 -0.848 44.7 -64.6-130.1 166.7 -11.0 46.0 8.3 39 39 A P S S- 0 0 102 0, 0.0 2,-1.0 0, 0.0 -2,-0.0 -0.127 72.0-104.2 -47.2 52.0 -11.0 45.0 4.6 40 40 A G S S+ 0 0 49 -2,-3.0 2,-0.4 19,-0.0 -2,-0.1 -0.479 87.4 79.1 77.2 -97.5 -13.7 47.2 3.1 41 41 A R + 0 0 214 -2,-1.0 19,-0.5 19,-0.0 2,-0.3 -0.455 55.1 162.4 -66.8 118.8 -17.2 45.8 2.3 42 42 A W E -F 59 0A 115 -2,-0.4 17,-0.2 17,-0.1 15,-0.0 -0.960 29.7-139.6-137.2 154.4 -19.4 45.4 5.4 43 43 A K E -F 58 0A 114 15,-2.1 15,-2.6 -2,-0.3 13,-0.0 -0.914 29.8-110.1-114.4 138.6 -23.1 44.9 6.2 44 44 A P E +F 57 0A 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.260 46.4 160.2 -64.1 152.8 -25.0 46.6 9.1 45 45 A K E -F 56 0A 67 11,-1.6 11,-3.3 2,-0.0 2,-0.4 -0.979 28.1-137.1-168.7 156.7 -26.1 44.4 12.0 46 46 A M E -F 55 0A 99 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.934 11.9-163.6-126.3 149.9 -27.1 44.5 15.6 47 47 A I E -F 54 0A 31 7,-2.0 7,-1.7 -2,-0.4 2,-0.3 -0.986 7.8-146.8-133.5 142.7 -26.3 42.3 18.6 48 48 A G E +F 53 0A 53 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.807 26.2 146.7-111.3 149.9 -27.9 41.9 21.9 49 49 A G E > -F 52 0A 58 3,-0.7 3,-1.0 -2,-0.3 2,-0.4 -0.699 58.9 -31.4-150.4-157.9 -26.5 41.2 25.3 50 50 A I T 3 S+ 0 0 181 1,-0.2 0, 0.0 -2,-0.2 0, 0.0 -0.564 124.8 3.2 -73.6 124.8 -27.1 42.0 28.9 51 51 A G T 3 S- 0 0 87 -2,-0.4 -1,-0.2 -3,-0.0 2,-0.2 0.492 126.1 -10.0 84.7 2.3 -28.7 45.5 29.3 52 52 A G E < -F 49 0A 48 -3,-1.0 -3,-0.7 2,-0.0 2,-0.2 -0.642 63.9 -97.6 145.6 140.7 -29.1 46.6 25.7 53 53 A F E -F 48 0A 159 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.651 31.7-162.9 -77.5 155.5 -28.4 46.1 21.9 54 54 A I E -F 47 0A 50 -7,-1.7 -7,-2.0 -2,-0.2 2,-0.4 -0.875 21.6-113.3-134.3 160.1 -25.5 47.9 19.9 55 55 A K E +F 46 0A 158 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.782 38.6 176.3 -98.5 142.2 -25.0 48.4 16.3 56 56 A V E -F 45 0A 7 -11,-3.3 -11,-1.6 -2,-0.4 2,-0.5 -0.928 30.4-115.9-141.5 166.1 -22.0 46.7 14.6 57 57 A R E -FG 44 77A 54 20,-2.8 20,-1.9 -2,-0.3 2,-0.5 -0.908 26.4-143.8-106.9 129.3 -20.4 46.3 11.2 58 58 A Q E -FG 43 76A 39 -15,-2.6 -15,-2.1 -2,-0.5 2,-0.4 -0.841 15.8-173.4 -98.5 123.4 -20.3 42.8 9.8 59 59 A Y E -FG 42 75A 10 16,-2.5 16,-2.4 -2,-0.5 3,-0.3 -0.954 15.3-140.9-114.1 133.8 -17.2 41.7 7.8 60 60 A D E S+ 0 0 86 -19,-0.5 14,-0.1 -2,-0.4 13,-0.1 -0.593 70.5 6.7 -98.9 155.5 -17.1 38.4 6.0 61 61 A Q E S+ 0 0 148 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.917 78.6 170.3 42.8 61.8 -14.3 35.9 5.6 62 62 A I E - G 0 73A 11 11,-2.8 11,-2.0 -3,-0.3 2,-0.3 -0.866 31.7-127.8-101.9 135.5 -11.9 37.8 7.8 63 63 A L E + G 0 72A 93 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.667 33.0 173.3 -83.5 138.3 -8.6 36.0 8.8 64 64 A I E - G 0 71A 0 7,-2.7 7,-1.1 -2,-0.3 2,-0.7 -0.966 24.7-147.6-148.5 124.4 -7.9 35.9 12.5 65 65 A E E -BG 14 70A 62 -51,-2.8 -51,-2.3 -2,-0.3 2,-0.7 -0.861 17.0-164.6 -97.5 117.1 -5.1 34.1 14.3 66 66 A I E > S-BG 13 69A 1 3,-2.9 3,-2.1 -2,-0.7 -53,-0.2 -0.883 70.6 -35.0-106.6 106.2 -6.3 32.9 17.7 67 67 A C T 3 S- 0 0 63 -55,-2.7 -1,-0.2 -2,-0.7 -54,-0.1 0.885 128.3 -43.1 49.2 39.8 -3.6 31.9 20.1 68 68 A G T 3 S+ 0 0 49 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.364 117.5 109.5 92.8 -7.7 -1.7 30.6 17.1 69 69 A H E < - G 0 66A 86 -3,-2.1 -3,-2.9 2,-0.0 -1,-0.2 -0.922 61.5-139.2-108.7 118.7 -4.6 28.9 15.3 70 70 A K E + G 0 65A 142 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.2 -0.361 27.2 168.3 -72.7 150.1 -5.8 30.5 12.1 71 71 A A E - G 0 64A 5 -7,-1.1 -7,-2.7 -2,-0.1 2,-0.4 -0.961 21.0-151.9-158.6 149.0 -9.5 30.8 11.3 72 72 A I E + G 0 63A 64 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.999 41.4 109.7-127.6 131.4 -11.5 32.7 8.7 73 73 A G E - G 0 62A 9 -11,-2.0 -11,-2.8 -2,-0.4 2,-0.3 -0.967 65.9 -39.4-175.9-171.3 -15.0 33.8 9.4 74 74 A T E - 0 0 41 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.550 49.7-172.8 -76.4 132.1 -17.4 36.6 10.1 75 75 A V E - G 0 59A 0 -16,-2.4 -16,-2.5 -2,-0.3 2,-0.3 -0.993 8.7-153.0-128.5 130.2 -16.1 39.3 12.4 76 76 A L E -dG 32 58A 1 -45,-2.7 -43,-2.8 -2,-0.4 2,-0.4 -0.744 6.4-160.5-101.7 151.3 -18.2 42.1 13.8 77 77 A V E +dG 33 57A 0 -20,-1.9 -20,-2.8 -2,-0.3 -43,-0.2 -0.999 34.2 104.4-134.2 132.5 -16.8 45.5 14.8 78 78 A G S S- 0 0 1 -45,-1.9 2,-2.1 -2,-0.4 -43,-0.3 -0.968 75.3 -38.0-179.3-170.7 -18.5 48.0 17.0 79 79 A P S S+ 0 0 95 0, 0.0 -45,-0.1 0, 0.0 -23,-0.0 -0.378 72.0 138.6 -76.5 66.9 -18.6 49.6 20.5 80 80 A T - 0 0 18 -2,-2.1 -45,-0.2 -47,-0.2 -2,-0.1 -0.867 51.5-139.4-104.1 142.1 -17.9 46.6 22.8 81 81 A P S S+ 0 0 113 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.526 85.8 36.9 -80.1 -6.1 -15.5 47.2 25.7 82 82 A V S S- 0 0 63 -50,-0.1 2,-0.4 -59,-0.0 -60,-0.1 -0.992 88.9-107.1-145.0 149.0 -13.7 43.9 25.2 83 83 A N - 0 0 12 -62,-0.5 -60,-3.1 -2,-0.3 2,-0.5 -0.642 39.1-159.3 -78.1 129.6 -12.7 41.8 22.2 84 84 A I E -cE 23 32A 24 -52,-2.9 -52,-1.6 -2,-0.4 2,-0.8 -0.957 15.3-161.1-119.6 121.8 -15.0 38.8 22.0 85 85 A I E -c 24 0A 0 -62,-2.8 -60,-2.3 -2,-0.5 -57,-0.2 -0.904 26.8-163.4-100.4 111.6 -14.2 35.5 20.1 86 86 A G >> - 0 0 0 -2,-0.8 4,-2.3 -62,-0.1 3,-1.2 -0.220 34.9 -86.9 -89.6-179.0 -17.6 33.8 19.7 87 87 A R H 3> S+ 0 0 116 -59,-2.8 4,-2.5 1,-0.3 5,-0.3 0.780 117.2 70.2 -60.8 -29.4 -18.7 30.3 18.8 88 88 A N H 34 S+ 0 0 44 -59,-1.0 4,-0.3 1,-0.2 -1,-0.3 0.873 114.9 27.2 -59.4 -33.5 -18.5 30.9 15.0 89 89 A L H <> S+ 0 0 0 -3,-1.2 4,-1.3 2,-0.2 3,-0.3 0.778 114.1 64.2 -96.4 -31.2 -14.7 31.0 15.3 90 90 A L H <>S+ 0 0 8 -4,-2.3 5,-2.6 1,-0.2 3,-0.3 0.885 101.4 52.9 -59.9 -37.0 -14.3 28.8 18.5 91 91 A T T ><5S+ 0 0 100 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.857 104.3 57.8 -67.2 -30.1 -15.7 25.9 16.4 92 92 A Q T 345S+ 0 0 95 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.2 0.803 107.1 45.1 -69.8 -30.2 -13.1 26.5 13.7 93 93 A I T 3<5S- 0 0 36 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.340 118.0-112.5 -95.8 10.1 -10.2 26.2 16.1 94 94 A G T < 5 + 0 0 58 -3,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.842 54.5 170.9 66.3 35.7 -11.8 23.0 17.6 95 95 A C < + 0 0 55 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.2 -0.634 4.2 174.4 -83.9 132.8 -12.5 24.6 21.0 96 96 A T - 0 0 98 -2,-0.3 2,-0.4 2,-0.0 -70,-0.0 -0.925 29.3-123.2-135.5 159.6 -14.6 22.6 23.5 97 97 A L - 0 0 115 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.808 31.8-172.6 -99.5 142.9 -15.8 22.9 27.1 98 98 A N 0 0 136 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.992 360.0 360.0-145.4 134.1 -15.0 20.0 29.4 99 99 A F 0 0 270 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.925 360.0 360.0-156.7 360.0 -16.0 19.0 32.9