==== 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(ACID PROTEINASE) 08-AUG-89 3HVP . COMPND 2 MOLECULE: UNLIGANDED HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.WLODAWER,M.JASKOLSKI,M.MILLER . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6817.0 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 . 8 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 28.3 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 . 16 16.2 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 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 RESIDUES PER ALPHA HELIX . 0 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 0 128 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.8 51.8 59.6 -7.0 2 2 A Q - 0 0 165 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.960 360.0-163.7-134.3 110.2 51.4 59.5 -3.3 3 3 A I - 0 0 83 -2,-0.4 2,-0.2 6,-0.0 0, 0.0 -0.827 4.0-158.6-100.8 140.9 48.3 57.9 -2.3 4 4 A T - 0 0 94 -2,-0.4 3,-0.3 3,-0.1 -2,-0.0 -0.683 16.5-134.5-102.6 158.3 46.8 58.2 1.2 5 5 A L S S+ 0 0 126 -2,-0.2 3,-0.2 1,-0.2 -2,-0.0 0.101 70.3 112.4-112.0 34.6 44.3 55.6 2.6 6 6 A W S S+ 0 0 234 1,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.668 95.8 21.5 -69.0 -18.0 41.5 57.7 4.2 7 7 A Q S S- 0 0 143 -3,-0.3 3,-0.3 3,-0.0 -1,-0.3 -0.874 112.2 -69.9-162.2 125.5 39.5 56.2 1.4 8 8 A R - 0 0 167 -2,-0.3 2,-3.4 1,-0.2 -2,-0.1 0.368 54.4-109.2 -17.0 125.9 39.9 53.1 -0.8 9 9 A P + 0 0 29 0, 0.0 15,-2.5 0, 0.0 2,-0.8 -0.309 49.7 173.4 -65.4 70.7 42.8 53.4 -3.1 10 10 A L E +A 23 0A 64 -2,-3.4 2,-0.4 -3,-0.3 13,-0.2 -0.597 0.3 170.2 -85.5 112.7 40.9 53.7 -6.3 11 11 A V E -A 22 0A 12 11,-2.3 11,-3.0 -2,-0.8 2,-0.4 -0.957 31.8-121.6-121.3 148.5 43.0 54.5 -9.2 12 12 A T E -A 21 0A 79 -2,-0.4 55,-1.1 9,-0.3 2,-0.3 -0.714 31.8-173.4 -89.0 132.9 42.0 54.5 -12.8 13 13 A I E -AB 20 66A 2 7,-2.8 7,-1.1 -2,-0.4 2,-0.5 -0.904 17.5-138.3-124.8 151.8 43.8 52.2 -15.1 14 14 A R E +AB 19 65A 105 51,-3.1 51,-3.8 -2,-0.3 2,-0.3 -0.949 22.3 169.1-121.4 130.0 43.9 51.6 -18.8 15 15 A I E > -A 18 0A 2 3,-3.3 3,-0.5 -2,-0.5 49,-0.1 -0.876 68.6 -23.0-141.1 99.7 44.0 48.2 -20.3 16 16 A G T 3 S- 0 0 53 -2,-0.3 2,-2.0 1,-0.3 3,-0.1 0.958 124.0 -39.1 61.3 72.0 43.4 47.9 -24.0 17 17 A G T 3 S+ 0 0 62 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 -0.566 125.0 106.0 89.4 -59.4 41.4 50.8 -25.4 18 18 A Q E < -A 15 0A 104 -2,-2.0 -3,-3.3 -3,-0.5 -1,-0.3 -0.009 50.0-176.9 -58.4 132.5 39.7 50.3 -22.1 19 19 A L E +A 14 0A 101 -5,-0.3 2,-0.3 -3,-0.1 -5,-0.2 -0.718 19.1 136.6-117.4 170.6 40.0 52.4 -19.0 20 20 A K E -A 13 0A 29 -7,-1.1 -7,-2.8 -2,-0.3 2,-0.3 -0.830 44.9-107.3 160.8 176.9 38.4 51.8 -15.7 21 21 A E E +A 12 0A 115 -9,-0.3 62,-0.3 -2,-0.3 -9,-0.3 -0.847 33.0 167.1-124.3 166.8 39.5 52.0 -12.2 22 22 A A E -A 11 0A 1 -11,-3.0 -11,-2.3 -2,-0.3 2,-0.4 -0.922 42.7 -76.6-161.8 174.1 40.3 49.3 -9.6 23 23 A L E -Ac 10 84A 34 60,-1.4 62,-3.2 -2,-0.3 2,-0.4 -0.576 25.1-133.8 -85.9 137.8 42.0 49.3 -6.3 24 24 A L E - c 0 85A 24 -15,-2.5 2,-0.3 -2,-0.4 62,-0.1 -0.759 44.5-178.0 -67.0 135.6 45.7 49.5 -5.9 25 25 A D - 0 0 43 60,-1.3 3,-0.3 -2,-0.4 62,-0.1 -0.690 35.7-174.5-150.2 101.6 45.6 46.5 -3.3 26 26 A T S S+ 0 0 71 -2,-0.3 -1,-0.1 1,-0.2 60,-0.1 0.348 82.7 76.3 -73.5 7.3 48.6 45.2 -1.5 27 27 A G S S+ 0 0 52 59,-0.0 -1,-0.2 60,-0.0 60,-0.0 0.976 86.4 65.9 -74.3 -64.0 46.2 42.5 -0.1 28 28 A A - 0 0 27 -3,-0.3 59,-2.8 2,-0.1 60,-0.3 -0.088 59.9-155.0 -69.2 143.4 46.0 40.4 -3.2 29 29 A D S S+ 0 0 92 57,-0.2 59,-1.6 58,-0.2 2,-0.3 0.901 82.0 50.6 -78.5 -41.6 48.5 38.4 -5.1 30 30 A D S S- 0 0 71 57,-0.1 2,-0.4 56,-0.1 56,-0.2 -0.721 75.0-128.4-103.7 142.4 46.7 38.7 -8.4 31 31 A T E -d 75 0A 0 43,-0.6 45,-1.6 -2,-0.3 2,-0.3 -0.846 31.8-176.9 -90.8 135.7 45.3 41.4 -10.5 32 32 A V E -dE 76 84A 11 52,-2.0 52,-1.0 -2,-0.4 2,-0.3 -0.946 3.1-176.6-145.8 117.8 41.6 40.7 -11.5 33 33 A L E -d 77 0A 0 43,-1.4 45,-1.9 -2,-0.3 47,-0.3 -0.836 32.3 -94.8-113.6 150.7 39.4 42.8 -13.7 34 34 A E E -d 78 0A 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.245 68.1 -57.4 -60.7 151.3 35.8 42.5 -14.7 35 35 A E S S+ 0 0 108 43,-0.6 2,-0.3 42,-0.1 -1,-0.2 0.023 73.9 153.7 -40.7 115.8 34.8 40.8 -17.9 36 36 A M - 0 0 11 -3,-0.2 2,-1.2 2,-0.0 41,-0.1 -0.900 48.7-102.1-145.9 163.7 36.5 42.5 -20.8 37 37 A N + 0 0 152 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.661 43.7 169.3-100.6 78.8 37.6 41.5 -24.2 38 38 A L - 0 0 12 -2,-1.2 -2,-0.0 1,-0.2 -22,-0.0 -0.750 29.9-129.2 -90.9 150.2 41.2 40.8 -24.3 39 39 A P + 0 0 109 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.938 59.6 53.6 -55.8-110.5 42.7 39.1 -27.3 40 40 A G S S- 0 0 45 1,-0.1 -2,-0.1 19,-0.0 0, 0.0 0.824 86.4 -38.1 -25.4-178.2 45.0 36.0 -26.9 41 41 A K - 0 0 200 18,-0.0 19,-0.7 1,-0.0 2,-0.4 -0.242 57.9-176.8 -59.4 138.1 45.5 32.5 -25.4 42 42 A W E -F 59 0A 125 17,-0.1 17,-0.2 18,-0.1 -1,-0.0 -0.979 20.3-149.5-141.1 142.4 44.0 32.2 -22.1 43 43 A K E -F 58 0A 117 15,-1.0 15,-1.9 -2,-0.4 2,-0.5 -0.663 29.4-115.5-105.0 166.8 43.9 29.5 -19.4 44 44 A P E -F 57 0A 68 0, 0.0 2,-0.4 0, 0.0 13,-0.3 -0.919 33.0-171.4-104.0 121.1 40.9 29.2 -17.1 45 45 A K E -F 56 0A 103 11,-1.6 11,-3.1 -2,-0.5 2,-0.6 -0.960 19.2-133.6-129.4 146.0 41.6 29.7 -13.4 46 46 A M E -F 55 0A 107 -2,-0.4 2,-0.3 9,-0.3 9,-0.3 -0.849 26.0-177.7 -93.6 104.8 39.4 29.2 -10.4 47 47 A I E -F 54 0A 43 7,-2.5 7,-3.9 -2,-0.6 2,-0.1 -0.831 18.9-122.2-107.3 150.2 39.3 32.1 -7.9 48 48 A G + 0 0 54 -2,-0.3 5,-0.2 5,-0.2 4,-0.1 -0.385 33.6 147.6 -94.1 162.9 37.3 32.2 -4.6 49 49 A G > - 0 0 45 -2,-0.1 3,-0.9 0, 0.0 -2,-0.0 0.211 61.9 -41.6 160.8 93.8 34.7 34.3 -2.9 50 50 A I T 3 S+ 0 0 185 1,-0.3 2,-0.9 0, 0.0 0, 0.0 0.934 144.8 14.3 44.7 93.4 31.7 34.2 -0.5 51 51 A G T 3 S- 0 0 87 3,-0.0 2,-0.5 0, 0.0 -1,-0.3 -0.807 119.2-144.2 106.6 -73.3 30.2 31.1 -1.9 52 52 A G < + 0 0 9 -3,-0.9 2,-0.6 -2,-0.9 -5,-0.0 -0.691 57.0 85.0 138.7 -96.2 33.5 30.6 -3.6 53 53 A F + 0 0 158 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.359 38.1 168.8 -84.6 119.7 34.5 29.3 -6.8 54 54 A I E -F 47 0A 67 -7,-3.9 -7,-2.5 -2,-0.6 2,-0.7 -0.927 27.6-140.3-115.9 138.3 34.5 31.5 -9.7 55 55 A K E +F 46 0A 138 -2,-0.4 -9,-0.3 -9,-0.3 2,-0.2 -0.893 31.2 166.8 -97.5 101.3 36.1 30.5 -13.0 56 56 A V E -F 45 0A 4 -11,-3.1 -11,-1.6 -2,-0.7 2,-0.4 -0.530 33.5-118.4 -97.8-164.2 37.9 33.6 -14.4 57 57 A R E -FG 44 77A 45 20,-2.8 20,-2.6 -13,-0.3 2,-0.8 -0.996 18.3-130.0-138.9 131.2 40.3 33.2 -17.3 58 58 A Q E -FG 43 76A 26 -15,-1.9 -15,-1.0 -2,-0.4 2,-0.3 -0.588 16.1-166.9 -78.1 98.3 44.0 34.1 -17.2 59 59 A Y E -FG 42 75A 5 16,-2.2 16,-1.1 -2,-0.8 -17,-0.1 -0.709 15.1-149.3 -90.0 148.5 45.5 36.4 -19.9 60 60 A D + 0 0 72 -19,-0.7 -1,-0.1 -2,-0.3 14,-0.1 0.509 68.6 12.5-103.2 -9.8 49.4 36.4 -19.8 61 61 A Q S S+ 0 0 169 2,-0.1 13,-0.2 14,-0.1 -1,-0.1 0.125 78.4 157.7-147.3 20.8 51.7 39.3 -20.9 62 62 A I - 0 0 15 11,-0.4 11,-3.9 10,-0.1 2,-0.2 -0.198 38.1-129.3 -45.0 129.0 49.0 41.9 -21.0 63 63 A P E - H 0 72A 76 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.625 22.0-165.2 -85.3 146.6 50.2 45.4 -20.7 64 64 A V E - H 0 71A 3 7,-2.6 7,-1.0 -2,-0.2 2,-0.7 -0.983 14.6-149.4-134.3 139.3 48.6 47.6 -18.2 65 65 A E E -BH 14 70A 75 -51,-3.8 -51,-3.1 -2,-0.4 2,-0.7 -0.959 21.2-170.0-107.2 108.3 48.9 51.4 -18.0 66 66 A I E > -BH 13 69A 3 3,-1.8 3,-2.3 -2,-0.7 -53,-0.2 -0.901 66.8 -40.2-105.5 110.6 48.5 52.3 -14.3 67 67 A X T 3 S- 0 0 61 -55,-1.1 -1,-0.2 -2,-0.7 -54,-0.1 0.833 127.5 -38.5 27.6 60.3 48.1 55.9 -13.5 68 68 A G T 3 S+ 0 0 61 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.193 117.4 101.3 84.6 -2.3 50.7 56.6 -16.1 69 69 A H E < -H 66 0A 86 -3,-2.3 -3,-1.8 2,-0.0 -1,-0.3 -0.781 62.9-137.2-104.7 152.8 53.2 53.9 -15.7 70 70 A K E +H 65 0A 160 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.704 27.4 171.5-100.8 158.8 53.1 50.9 -18.1 71 71 A A E -H 64 0A 7 -7,-1.0 -7,-2.6 -2,-0.3 2,-0.6 -0.967 29.0-130.5-163.5 159.0 53.6 47.4 -16.9 72 72 A I E +H 63 0A 99 -2,-0.3 2,-0.3 -9,-0.2 -10,-0.1 -0.970 43.0 147.6-127.4 120.3 53.4 43.8 -18.2 73 73 A G - 0 0 9 -11,-3.9 2,-0.7 -2,-0.6 -11,-0.4 -0.958 53.2-102.6-149.6 163.0 51.4 41.4 -16.2 74 74 A T - 0 0 39 -2,-0.3 -43,-0.6 -13,-0.2 2,-0.4 -0.820 41.4-166.8 -84.4 111.5 49.2 38.4 -16.0 75 75 A V E -dG 31 59A 0 -16,-1.1 -16,-2.2 -2,-0.7 2,-0.6 -0.860 13.9-142.9-100.6 134.1 45.7 39.7 -15.6 76 76 A L E -dG 32 58A 3 -45,-1.6 -43,-1.4 -2,-0.4 2,-0.4 -0.948 18.3-160.8 -98.3 116.2 42.8 37.4 -14.6 77 77 A V E +dG 33 57A 0 -20,-2.6 -20,-2.8 -2,-0.6 -43,-0.2 -0.762 36.9 95.4 -98.8 134.2 39.5 38.4 -16.4 78 78 A G E S-d 34 0A 1 -45,-1.9 2,-4.0 -2,-0.4 -43,-0.6 -0.998 79.8 -28.9 169.8-176.1 36.2 37.2 -15.0 79 79 A P S S+ 0 0 90 0, 0.0 -45,-0.1 0, 0.0 3,-0.1 -0.066 71.6 154.7 -62.4 55.9 33.1 37.8 -12.8 80 80 A T - 0 0 24 -2,-4.0 -2,-0.1 -47,-0.3 -45,-0.1 -0.799 41.4-150.4 -94.7 130.7 34.8 40.1 -10.4 81 81 A P S S+ 0 0 131 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.744 84.9 24.7 -51.2 -42.5 32.7 42.6 -8.4 82 82 A V S S- 0 0 60 -3,-0.1 2,-0.1 -49,-0.0 -60,-0.1 -0.994 81.8-116.7-141.0 148.7 35.7 45.0 -8.2 83 83 A N - 0 0 10 -2,-0.4 -60,-1.4 -62,-0.3 2,-0.3 -0.442 36.9-174.5 -74.9 148.5 38.8 45.6 -10.2 84 84 A I E -cE 23 32A 34 -52,-1.0 -52,-2.0 -62,-0.3 2,-0.7 -0.866 23.1-151.9-149.9 140.6 41.8 44.9 -8.3 85 85 A I E -c 24 0A 2 -62,-3.2 -60,-1.3 -2,-0.3 -54,-0.2 -0.909 27.8-153.6-120.4 100.2 45.4 45.3 -9.1 86 86 A G >> - 0 0 0 -2,-0.7 4,-1.9 -56,-0.2 3,-0.7 0.299 35.4 -90.0 -51.4-176.1 47.4 42.8 -7.1 87 87 A R H 3> S+ 0 0 108 -59,-2.8 4,-1.9 1,-0.3 5,-0.4 0.890 120.3 74.7 -65.3 -38.1 50.9 42.9 -5.9 88 88 A N H 34 S+ 0 0 44 -59,-1.6 -1,-0.3 -60,-0.3 4,-0.1 0.747 110.5 23.5 -49.4 -46.3 51.7 41.3 -9.2 89 89 A L H X> S+ 0 0 0 -3,-0.7 4,-1.4 2,-0.1 3,-0.8 0.704 117.1 68.8 -93.4 -18.0 51.3 44.6 -11.2 90 90 A L H 3X>S+ 0 0 11 -4,-1.9 5,-0.9 1,-0.3 4,-0.9 0.947 97.1 52.2 -56.0 -65.2 52.0 46.6 -7.9 91 91 A T H 3<5S+ 0 0 83 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.1 0.522 107.9 53.1 -27.5 -45.7 55.6 45.4 -8.0 92 92 A Q H <45S+ 0 0 115 -3,-0.8 -1,-0.2 -5,-0.4 -2,-0.2 0.997 104.6 47.4 -77.1 -64.4 56.0 46.6 -11.6 93 93 A I H <5S- 0 0 35 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.576 120.0-117.3 -55.3 0.2 54.8 50.3 -11.4 94 94 A G T <5 + 0 0 46 -4,-0.9 -3,-0.2 -5,-0.3 -1,-0.2 0.900 48.7 178.0 68.7 41.9 57.2 50.0 -8.4 95 95 A X < - 0 0 64 -5,-0.9 2,-0.3 -8,-0.1 -1,-0.2 -0.505 5.7-175.4 -72.4 150.1 54.7 50.7 -5.6 96 96 A T - 0 0 113 -2,-0.1 2,-0.5 -6,-0.0 0, 0.0 -0.848 22.7-126.0-145.8 151.0 55.9 50.7 -2.0 97 97 A L - 0 0 118 -2,-0.3 2,-0.4 2,-0.0 -2,-0.0 -0.926 36.9-171.7-111.8 135.4 54.0 51.1 1.3 98 98 A N 0 0 112 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.976 360.0 360.0-138.2 149.8 55.3 53.6 3.6 99 99 A F 0 0 252 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.867 360.0 360.0 172.4 360.0 55.2 55.2 6.9