==== 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 14-JUL-00 1FB7 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR L.HONG,X.C.ZHANG,J.A.HARTSUCK,J.TANG . 100 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6718.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 63.0 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 . 15 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 5.0 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 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 0 176 0, 0.0 2,-0.9 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 172.4 63.4 7.1 86.7 2 2 A Q - 0 0 154 1,-0.0 2,-0.8 0, 0.0 0, 0.0 -0.739 360.0-162.4 -88.1 104.5 62.1 3.7 87.8 3 3 A V - 0 0 80 -2,-0.9 -1,-0.0 2,-0.0 0, 0.0 -0.795 12.1-152.6 -88.6 105.9 58.6 4.1 89.2 4 4 A T - 0 0 87 -2,-0.8 3,-0.2 1,-0.1 -1,-0.0 -0.217 12.7-127.7 -70.8 172.1 57.8 1.0 91.2 5 5 A L S S+ 0 0 119 1,-0.2 -1,-0.1 4,-0.1 -2,-0.0 0.070 73.5 109.6-116.8 28.0 54.2 -0.2 91.7 6 6 A W S S+ 0 0 232 2,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.840 95.1 21.1 -66.6 -35.0 53.7 -0.6 95.4 7 7 A Q S S- 0 0 162 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.787 114.5 -68.7-122.0 171.2 51.4 2.4 95.3 8 8 A R - 0 0 191 -2,-0.3 2,-1.7 1,-0.1 -2,-0.1 -0.300 46.8-118.0 -64.1 140.0 49.6 3.8 92.2 9 9 A P + 0 0 26 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.605 50.5 166.0 -81.7 85.1 51.8 5.3 89.6 10 10 A L E +A 23 0A 78 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.704 8.4 174.5 -96.9 152.5 50.5 8.9 89.7 11 11 A V E -A 22 0A 23 11,-2.6 11,-2.8 -2,-0.3 2,-0.5 -0.906 32.4-101.3-147.6 172.6 52.2 11.9 88.2 12 12 A T E -A 21 0A 52 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.895 34.5-175.5-103.8 130.8 51.5 15.5 87.6 13 13 A I E -AB 20 66A 1 7,-3.0 7,-2.3 -2,-0.5 2,-0.5 -0.810 15.7-147.1-119.3 159.3 50.4 16.7 84.3 14 14 A K E +AB 19 65A 93 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.996 33.0 150.1-128.3 124.7 49.8 20.2 83.1 15 15 A I E > +A 18 0A 4 3,-2.8 3,-1.7 -2,-0.5 49,-0.1 -0.975 60.3 14.0-156.4 139.4 47.2 20.7 80.6 16 16 A G T 3 S- 0 0 34 47,-0.4 21,-0.1 -2,-0.3 3,-0.1 0.867 130.9 -60.1 63.0 35.0 44.8 23.5 79.7 17 17 A G T 3 S+ 0 0 70 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.579 118.1 107.6 67.9 14.0 46.9 25.8 81.9 18 18 A Q E < -A 15 0A 87 -3,-1.7 -3,-2.8 2,-0.0 2,-0.4 -0.907 65.6-131.1-128.5 151.4 46.2 23.6 84.9 19 19 A L E +A 14 0A 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.861 34.9 164.6-100.3 131.6 48.1 21.1 87.0 20 20 A K E -A 13 0A 31 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.3 -0.918 36.4-115.7-141.4 160.3 46.4 17.7 87.8 21 21 A E E -A 12 0A 110 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.788 37.6-177.8 -97.1 146.1 47.4 14.3 89.1 22 22 A A E -A 11 0A 0 -11,-2.8 -11,-2.6 -2,-0.3 2,-0.5 -0.972 25.4-118.2-145.3 155.1 47.1 11.4 86.6 23 23 A L E -Ac 10 84A 32 60,-2.4 62,-2.6 -2,-0.3 2,-1.1 -0.828 19.9-133.0 -97.2 125.5 47.7 7.7 86.6 24 24 A L E - c 0 85A 29 -15,-2.9 2,-0.7 -2,-0.5 62,-0.1 -0.678 33.3-171.6 -76.2 105.1 50.3 6.1 84.2 25 25 A D > + 0 0 20 60,-2.4 3,-2.0 -2,-1.1 62,-0.3 -0.774 24.3 179.8-108.9 95.5 48.1 3.3 82.8 26 26 A T T 3 S+ 0 0 77 -2,-0.7 -1,-0.1 1,-0.3 60,-0.1 0.582 87.2 57.1 -67.9 -7.2 49.8 0.6 80.7 27 27 A G T 3 S+ 0 0 35 3,-0.0 2,-0.5 59,-0.0 -1,-0.3 0.395 87.5 88.0-100.3 -2.2 46.4 -1.1 80.3 28 28 A A < - 0 0 0 -3,-2.0 59,-2.7 57,-0.2 60,-0.2 -0.874 57.3-163.4-100.3 124.9 44.6 1.9 78.8 29 29 A D S S+ 0 0 59 72,-2.3 59,-0.6 -2,-0.5 2,-0.2 0.844 76.9 39.0 -71.1 -32.8 44.8 2.3 75.1 30 30 A D S S- 0 0 45 71,-0.2 2,-0.5 57,-0.1 57,-0.2 -0.618 82.7-114.4-114.2 171.8 43.7 5.9 75.3 31 31 A T - 0 0 0 43,-0.4 45,-2.1 -2,-0.2 2,-0.5 -0.950 34.5-175.5-106.3 121.2 44.3 8.9 77.5 32 32 A V E -dE 76 84A 5 52,-1.4 52,-2.7 -2,-0.5 2,-0.3 -0.948 2.1-170.7-126.8 118.4 41.1 10.0 79.4 33 33 A L E -d 77 0A 0 43,-3.2 45,-2.5 -2,-0.5 3,-0.1 -0.747 30.5 -98.2-107.6 151.2 40.8 13.1 81.5 34 34 A E - 0 0 72 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.090 65.0 -65.5 -59.3 159.2 38.1 14.3 83.9 35 35 A E S S+ 0 0 119 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.226 78.0 140.3 -50.1 131.4 35.6 16.9 82.6 36 36 A M - 0 0 18 -3,-0.1 2,-0.5 2,-0.0 -20,-0.1 -0.957 54.9 -87.4-163.9 171.6 37.4 20.1 81.9 37 37 A S - 0 0 103 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.815 44.9-177.3 -96.4 124.3 37.6 23.0 79.4 38 38 A L - 0 0 20 -2,-0.5 2,-0.6 2,-0.1 -2,-0.0 -0.932 30.2-113.2-124.6 147.8 39.9 22.5 76.5 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.653 74.5 34.3 -77.4 114.3 40.9 24.6 73.6 40 40 A G S S- 0 0 53 -2,-0.6 2,-0.4 19,-0.1 -2,-0.1 -0.873 86.0 -49.9 147.0-176.3 39.6 23.2 70.3 41 41 A R - 0 0 175 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.856 51.9-166.7-101.7 138.7 37.1 21.4 68.2 42 42 A W E -F 59 0A 73 -2,-0.4 17,-0.2 17,-0.1 15,-0.0 -0.911 15.9-150.7-130.6 157.2 35.9 18.0 69.5 43 43 A K E -F 58 0A 101 15,-1.3 15,-3.4 -2,-0.3 2,-0.2 -0.825 30.2-110.6-119.1 153.2 34.0 14.9 68.3 44 44 A P E +F 57 0A 73 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.557 40.9 178.6 -79.8 160.2 31.9 12.6 70.4 45 45 A K E -F 56 0A 71 11,-1.7 11,-2.8 -2,-0.2 2,-0.4 -0.987 23.6-138.9-159.5 151.8 33.2 9.2 71.0 46 46 A M E +F 55 0A 122 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.950 23.4 177.5-116.6 135.2 32.3 6.0 72.9 47 47 A I E -F 54 0A 15 7,-2.5 7,-2.0 -2,-0.4 2,-0.4 -0.891 13.8-144.7-130.3 167.1 34.8 4.0 74.8 48 48 A V E +F 53 0A 38 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.985 19.3 165.5-139.0 145.0 34.5 0.9 77.0 49 49 A G E > -F 52 0A 22 3,-2.3 3,-2.2 -2,-0.4 -21,-0.0 -0.761 61.1 -54.7-137.5-168.3 36.1 -0.4 80.1 50 50 A I T 3 S+ 0 0 181 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.727 132.5 39.9 -46.2 -39.1 35.4 -3.1 82.6 51 51 A G T 3 S- 0 0 83 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.511 120.3 -89.0 -94.7 -0.4 31.9 -1.9 83.4 52 52 A G E < -F 49 0A 32 -3,-2.2 -3,-2.3 2,-0.0 -1,-0.3 -0.923 66.0 -21.1 130.4-161.8 30.7 -0.9 80.0 53 53 A F E -F 48 0A 150 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.572 38.5-175.0 -94.9 155.0 30.7 2.2 77.9 54 54 A I E -F 47 0A 58 -7,-2.0 -7,-2.5 -2,-0.2 2,-0.5 -0.953 25.7-126.0-138.8 149.4 31.1 6.0 78.6 55 55 A K E +F 46 0A 126 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.878 33.9 178.7-101.0 126.9 30.8 8.8 76.0 56 56 A V E -F 45 0A 3 -11,-2.8 -11,-1.7 -2,-0.5 2,-0.6 -0.807 31.0-114.7-127.4 165.2 33.7 11.2 75.8 57 57 A R E -FG 44 77A 50 20,-2.6 20,-2.1 -2,-0.3 2,-0.5 -0.882 31.9-139.1-100.8 121.6 34.7 14.2 73.8 58 58 A Q E -FG 43 76A 32 -15,-3.4 -15,-1.3 -2,-0.6 2,-0.4 -0.721 18.7-173.1 -88.6 130.6 37.7 13.6 71.6 59 59 A Y E -FG 42 75A 6 16,-3.1 16,-2.5 -2,-0.5 2,-0.3 -0.941 7.4-158.1-119.3 134.9 40.4 16.3 71.3 60 60 A D E + 0 0 53 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.789 65.5 17.7-115.0 158.0 43.3 16.1 68.9 61 61 A Q E S+ 0 0 152 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.861 78.2 163.5 56.6 39.5 46.7 17.7 68.8 62 62 A I E - G 0 73A 13 11,-3.1 11,-2.3 -3,-0.3 2,-0.5 -0.746 34.7-137.1 -91.2 133.6 46.6 18.6 72.4 63 63 A L E + G 0 72A 77 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.816 30.2 174.3 -87.8 129.8 49.9 19.6 74.1 64 64 A I E - G 0 71A 0 7,-3.1 7,-1.5 -2,-0.5 2,-0.6 -0.989 23.5-143.9-140.4 133.5 50.1 18.0 77.5 65 65 A E E -BG 14 70A 51 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.7 -0.954 11.7-166.2-102.7 122.2 53.1 18.1 79.8 66 66 A I E > S-BG 13 69A 4 3,-2.6 3,-1.9 -2,-0.6 -53,-0.2 -0.918 78.2 -27.8-110.0 106.5 53.7 14.9 81.8 67 67 A C T 3 S- 0 0 81 -55,-2.6 -1,-0.2 -2,-0.7 -54,-0.1 0.911 129.8 -46.1 54.5 40.5 56.1 15.5 84.6 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.7 1,-0.2 -1,-0.3 0.335 112.2 120.3 87.2 -6.9 57.7 18.2 82.5 69 69 A H E < - G 0 66A 108 -3,-1.9 -3,-2.6 2,-0.0 -1,-0.2 -0.829 58.7-138.3 -96.2 113.7 57.8 16.2 79.3 70 70 A K E + G 0 65A 139 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.458 29.1 171.4 -68.1 145.2 55.8 17.9 76.5 71 71 A A E - G 0 64A 5 -7,-1.5 -7,-3.1 -2,-0.1 2,-0.4 -0.963 20.3-149.3-153.0 144.6 53.8 15.5 74.4 72 72 A I E + G 0 63A 80 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.989 41.2 104.3-121.7 134.6 51.2 16.2 71.7 73 73 A G E - G 0 62A 10 -11,-2.3 -11,-3.1 -2,-0.4 2,-0.4 -0.975 65.1 -44.3-179.8-172.0 48.3 13.9 71.1 74 74 A T E - 0 0 38 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.669 45.9-165.6 -83.5 128.9 44.6 13.0 71.3 75 75 A V E - G 0 59A 0 -16,-2.5 -16,-3.1 -2,-0.4 2,-0.5 -0.896 9.1-149.8-116.3 139.7 42.9 13.5 74.7 76 76 A L E -dG 32 58A 0 -45,-2.1 -43,-3.2 -2,-0.4 2,-0.4 -0.962 12.4-163.4-109.5 126.9 39.6 12.1 75.7 77 77 A V E +dG 33 57A 1 -20,-2.1 -20,-2.6 -2,-0.5 -43,-0.2 -0.934 35.0 97.4-111.3 132.0 37.5 14.2 78.2 78 78 A G S S- 0 0 0 -45,-2.5 2,-2.3 -2,-0.4 -43,-0.3 -0.988 76.2 -33.4 175.3-175.5 34.6 12.7 80.1 79 79 A P + 0 0 87 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.327 69.0 144.5 -65.7 63.8 33.2 11.1 83.3 80 80 A T - 0 0 20 -2,-2.3 -45,-0.2 -47,-0.1 -2,-0.1 -0.872 50.2-140.8-103.1 134.8 36.2 9.2 84.5 81 81 A P S S+ 0 0 132 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.699 90.4 28.0 -64.9 -18.0 36.7 9.0 88.3 82 82 A V S S- 0 0 51 -50,-0.1 2,-0.4 -59,-0.0 -50,-0.1 -0.997 87.6-109.7-147.1 138.4 40.4 9.4 87.6 83 83 A N - 0 0 7 -62,-0.4 -60,-2.4 -2,-0.3 2,-0.4 -0.562 38.8-159.5 -66.5 129.0 42.6 11.1 85.0 84 84 A I E -cE 23 32A 21 -52,-2.7 -52,-1.4 -2,-0.4 2,-0.7 -0.938 15.6-154.5-119.9 126.9 44.3 8.3 82.9 85 85 A I E -c 24 0A 0 -62,-2.6 -60,-2.4 -2,-0.4 -57,-0.2 -0.875 28.7-158.2 -95.6 113.6 47.5 8.7 80.8 86 86 A G >> - 0 0 0 -2,-0.7 4,-1.9 -62,-0.1 3,-0.7 -0.284 33.4 -90.1 -87.5-178.6 47.2 5.9 78.2 87 87 A R H 3> S+ 0 0 117 -59,-2.7 4,-1.8 -62,-0.3 5,-0.2 0.731 116.3 72.5 -63.1 -23.2 49.7 4.1 76.1 88 88 A N H 3> S+ 0 0 45 -59,-0.6 4,-0.5 -60,-0.2 -1,-0.2 0.928 109.8 27.0 -60.9 -44.0 49.2 6.7 73.3 89 89 A L H <> S+ 0 0 0 -3,-0.7 4,-1.2 2,-0.2 3,-0.3 0.815 114.3 65.4 -89.4 -28.2 51.1 9.5 75.2 90 90 A M H X>S+ 0 0 12 -4,-1.9 5,-2.5 1,-0.2 4,-0.7 0.861 98.7 52.6 -61.2 -39.1 53.3 7.2 77.2 91 91 A T H <5S+ 0 0 98 -4,-1.8 3,-0.3 1,-0.2 -1,-0.2 0.824 105.2 58.1 -64.5 -33.4 55.1 6.0 74.1 92 92 A Q H <5S+ 0 0 105 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.809 109.5 41.8 -65.8 -33.8 55.8 9.6 73.1 93 93 A I H <5S- 0 0 40 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.499 119.5-108.0 -91.9 -5.1 57.6 10.3 76.4 94 94 A G T <5 + 0 0 54 -4,-0.7 -3,-0.2 -3,-0.3 -4,-0.1 0.737 59.4 159.9 90.2 21.2 59.4 7.0 76.3 95 95 A C < + 0 0 48 -5,-2.5 2,-0.3 -6,-0.1 -1,-0.2 -0.328 8.2 160.8 -73.4 161.7 57.7 5.1 79.1 96 96 A T - 0 0 108 -2,-0.1 2,-0.2 2,-0.0 -70,-0.0 -0.941 38.3-101.8-176.7 154.5 58.0 1.4 79.3 97 97 A L - 0 0 115 -2,-0.3 2,-0.4 -71,-0.1 0, 0.0 -0.555 26.4-150.9 -86.9 145.8 57.6 -1.6 81.5 98 98 A N 0 0 120 -2,-0.2 -2,-0.0 1,-0.1 0, 0.0 -0.991 360.0 360.0-120.7 128.8 60.6 -3.4 83.0 99 99 A F 0 0 278 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.688 360.0 360.0-116.6 360.0 60.4 -7.1 83.8 100 ! 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 0.0 101 100 A X 0 0 255 0, 0.0 -72,-2.3 0, 0.0 -71,-0.2 0.000 360.0 360.0 360.0 360.0 40.7 1.0 78.8