==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JAN-08 2ZGA . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BOETTCHER,A.BLUM,A.HEINE,W.E.DIEDERICH,G.KLEBE . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6533.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 61 61.6 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 . 15 15.2 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 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 0 132 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 166.5 -12.4 -39.1 11.7 2 2 A Q - 0 0 180 0, 0.0 2,-0.5 0, 0.0 0, 0.0 -0.921 360.0-161.8 -99.4 136.0 -14.3 -37.6 14.6 3 3 A I - 0 0 69 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.960 6.6-156.2-127.9 117.4 -12.4 -34.9 16.3 4 4 A T - 0 0 93 -2,-0.5 3,-0.3 1,-0.1 0, 0.0 -0.363 18.8-130.3 -81.5 171.7 -13.1 -33.5 19.8 5 5 A L S S+ 0 0 122 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.185 75.0 107.4-119.8 22.9 -11.9 -30.1 20.7 6 6 A W S S+ 0 0 221 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.793 94.5 31.4 -66.5 -24.3 -10.1 -30.4 24.0 7 7 A Q S S- 0 0 158 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.833 111.8 -78.3-119.4 164.7 -6.9 -29.8 21.9 8 8 A R - 0 0 190 -2,-0.3 2,-2.1 1,-0.1 -2,-0.1 -0.395 47.3-116.1 -59.8 139.2 -6.5 -27.7 18.8 9 9 A P + 0 0 24 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.471 50.4 170.4 -81.5 74.1 -7.8 -29.6 15.7 10 10 A L E +A 23 0A 71 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.749 6.7 176.8 -91.8 129.3 -4.5 -29.9 13.9 11 11 A V E -A 22 0A 9 11,-2.8 11,-2.6 -2,-0.4 2,-0.3 -0.861 31.6-108.8-126.5 158.4 -4.2 -32.2 10.9 12 12 A T E -A 21 0A 94 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.699 36.8-172.8 -84.6 140.6 -1.4 -32.9 8.4 13 13 A I E -AB 20 66A 5 7,-3.2 7,-2.4 -2,-0.3 2,-0.5 -0.933 18.0-146.2-130.0 156.1 -1.8 -31.5 4.9 14 14 A K E +AB 19 65A 108 51,-2.0 51,-2.8 -2,-0.3 2,-0.3 -0.996 31.1 155.8-124.7 124.1 0.2 -31.9 1.7 15 15 A I E > +AB 18 64A 2 3,-2.4 3,-2.0 -2,-0.5 49,-0.1 -0.986 63.6 1.6-148.6 137.9 0.4 -28.9 -0.5 16 16 A G T 3 S- 0 0 38 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.764 129.0 -59.3 55.2 33.5 2.8 -27.8 -3.2 17 17 A G T 3 S+ 0 0 62 1,-0.2 2,-0.3 21,-0.0 -1,-0.3 0.446 115.7 110.8 74.4 9.6 4.8 -31.1 -2.6 18 18 A Q E < -A 15 0A 68 -3,-2.0 -3,-2.4 19,-0.1 2,-0.4 -0.868 64.3-127.8-119.3 146.7 5.4 -30.2 1.1 19 19 A L E +A 14 0A 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.822 37.9 159.6 -91.7 129.5 4.1 -31.6 4.4 20 20 A K E -A 13 0A 49 -7,-2.4 -7,-3.2 -2,-0.4 2,-0.4 -0.935 36.6-120.9-143.7 165.4 2.6 -29.2 6.9 21 21 A E E +A 12 0A 106 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.884 34.2 177.5-105.4 142.3 0.3 -29.0 10.0 22 22 A A E -A 11 0A 0 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.976 28.0-114.8-147.9 157.6 -2.8 -26.9 9.8 23 23 A L E -Ac 10 84A 30 60,-2.7 62,-2.6 -2,-0.3 2,-0.7 -0.799 22.1-130.3 -98.2 125.0 -5.8 -26.0 12.0 24 24 A L E - c 0 85A 27 -15,-3.0 2,-0.6 -2,-0.5 62,-0.1 -0.631 36.7-172.8 -74.1 114.4 -9.3 -27.0 11.0 25 25 A D > + 0 0 42 60,-2.4 3,-1.6 -2,-0.7 62,-0.3 -0.833 26.9 178.6-124.4 96.3 -11.0 -23.7 11.5 26 26 A T T 3 S+ 0 0 71 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.666 84.5 63.3 -71.8 -10.9 -14.7 -23.3 11.2 27 27 A G T 3 S+ 0 0 66 59,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.458 88.7 83.1 -91.6 1.0 -14.4 -19.6 12.0 28 28 A A < - 0 0 17 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.931 56.5-165.7-109.3 126.1 -12.4 -18.9 8.9 29 29 A D S S+ 0 0 100 -2,-0.5 59,-1.6 57,-0.2 2,-0.2 0.845 79.1 38.0 -69.1 -37.6 -14.1 -18.3 5.5 30 30 A D S S- 0 0 66 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.611 84.4-109.9-117.0 167.4 -10.8 -18.8 3.8 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.4 -0.892 33.9-175.3-106.6 126.4 -7.7 -20.9 4.0 32 32 A V E -dE 76 84A 14 52,-1.6 52,-3.7 -2,-0.5 2,-0.4 -0.989 1.5-172.2-131.6 123.5 -4.5 -19.1 5.1 33 33 A L E -d 77 0A 0 43,-2.5 45,-2.6 -2,-0.4 47,-0.2 -0.921 28.2-106.7-121.9 143.3 -1.0 -20.6 5.2 34 34 A E - 0 0 34 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.021 68.3 -57.3 -55.6 160.3 2.3 -19.3 6.6 35 35 A E S S+ 0 0 118 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.178 78.9 148.0 -50.4 135.3 4.9 -18.2 4.1 36 36 A M - 0 0 12 -3,-0.2 2,-0.7 2,-0.0 -20,-0.0 -0.981 51.1 -89.6-162.4 164.5 5.7 -21.1 1.8 37 37 A S + 0 0 87 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.767 45.6 168.2 -92.2 115.9 6.7 -21.9 -1.7 38 38 A L - 0 0 14 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.977 30.9-121.5-125.7 136.9 3.8 -22.4 -4.1 39 39 A P + 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.432 62.8 12.1 -76.0 149.8 4.1 -22.6 -7.9 40 40 A G S S- 0 0 63 -2,-0.1 2,-0.1 19,-0.1 -2,-0.1 -0.300 90.8 -10.0 102.8-174.1 2.3 -20.2 -10.2 41 41 A R + 0 0 93 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.411 54.8 174.5 -71.6 142.4 0.3 -17.0 -10.5 42 42 A W - 0 0 108 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.944 21.9-137.0-146.0 164.0 -1.0 -15.1 -7.5 43 43 A K E -F 58 0A 126 15,-1.1 15,-3.4 -2,-0.3 2,-0.1 -0.982 26.0-115.4-126.4 133.2 -2.7 -11.9 -6.6 44 44 A P E +F 57 0A 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.425 44.5 171.9 -68.4 140.0 -1.9 -9.5 -3.8 45 45 A K E -F 56 0A 69 11,-2.4 11,-4.4 -2,-0.1 2,-0.5 -0.996 28.8-138.1-154.1 148.5 -4.7 -9.3 -1.2 46 46 A M E -F 55 0A 157 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.960 21.4-176.7-118.1 124.3 -5.5 -7.9 2.2 47 47 A I E -F 54 0A 33 7,-2.3 7,-3.1 -2,-0.5 2,-0.3 -0.923 4.7-163.8-119.4 144.0 -7.4 -9.8 4.8 48 48 A G E +F 53 0A 65 -2,-0.4 2,-0.3 5,-0.3 5,-0.2 -0.762 20.9 140.1-119.7 168.2 -8.5 -8.8 8.2 49 49 A G E > -F 52 0A 55 3,-1.8 3,-2.0 -2,-0.3 -2,-0.0 -0.910 66.4 -13.4-174.8-164.4 -9.7 -10.2 11.5 50 50 A I T 3 S+ 0 0 188 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.200 130.4 20.1 -45.6 134.4 -9.1 -9.5 15.2 51 51 A G T 3 S- 0 0 88 -3,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.096 122.2 -68.0 99.6 -25.0 -6.2 -7.2 15.5 52 52 A G E < -F 49 0A 47 -3,-2.0 -3,-1.8 2,-0.0 2,-0.3 -0.986 66.8 -52.0 140.7-149.8 -5.9 -5.7 12.0 53 53 A F E -F 48 0A 72 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.912 31.3-153.8-130.9 159.1 -5.1 -6.9 8.6 54 54 A I E -F 47 0A 47 -7,-3.1 -7,-2.3 -2,-0.3 2,-0.5 -0.915 23.1-120.0-121.3 154.6 -2.4 -8.7 6.7 55 55 A K E -F 46 0A 69 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.831 39.6-176.2 -86.8 132.9 -1.3 -8.7 3.1 56 56 A V E -F 45 0A 5 -11,-4.4 -11,-2.4 -2,-0.5 2,-0.5 -0.815 28.1-124.8-122.2 165.5 -1.6 -12.1 1.5 57 57 A R E -FG 44 77A 54 20,-1.9 20,-1.8 -2,-0.3 2,-0.7 -0.970 27.0-144.7-107.3 125.6 -0.8 -13.7 -1.8 58 58 A Q E -FG 43 76A 29 -15,-3.4 -15,-1.1 -2,-0.5 2,-0.5 -0.770 18.6-178.7 -96.5 112.0 -3.9 -15.4 -3.4 59 59 A Y E - G 0 75A 12 16,-2.5 16,-2.9 -2,-0.7 3,-0.3 -0.919 11.5-156.5-109.8 130.1 -3.2 -18.6 -5.3 60 60 A D E + 0 0 62 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.645 65.3 23.6-106.5 164.2 -6.2 -20.3 -7.0 61 61 A Q E S+ 0 0 146 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.879 78.1 163.8 47.5 52.5 -6.8 -23.9 -8.1 62 62 A I E - G 0 73A 20 11,-2.5 11,-2.0 -3,-0.3 2,-0.4 -0.845 34.7-133.7 -99.2 132.5 -4.4 -25.2 -5.6 63 63 A L E + G 0 72A 97 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.635 29.7 175.4 -79.9 132.3 -4.5 -28.9 -4.8 64 64 A I E -BG 15 71A 0 7,-3.2 7,-2.2 -2,-0.4 2,-0.7 -0.995 23.5-150.4-135.9 138.2 -4.3 -29.7 -1.1 65 65 A E E -BG 14 70A 58 -51,-2.8 -51,-2.0 -2,-0.4 2,-0.6 -0.934 17.6-164.9-107.7 119.9 -4.6 -33.1 0.7 66 66 A I E > S-BG 13 69A 0 3,-3.4 3,-3.4 -2,-0.7 -53,-0.2 -0.934 70.4 -29.3-109.0 118.9 -6.1 -32.5 4.1 67 67 A C T 3 S- 0 0 54 -55,-2.9 -1,-0.2 -2,-0.6 -54,-0.1 0.787 128.8 -47.2 43.6 32.8 -5.8 -35.4 6.5 68 68 A G T 3 S+ 0 0 52 1,-0.3 2,-0.5 -56,-0.3 -1,-0.3 0.347 116.4 114.3 97.7 -8.4 -5.9 -37.7 3.5 69 69 A H E < - G 0 66A 93 -3,-3.4 -3,-3.4 2,-0.0 -1,-0.3 -0.857 61.6-133.7 -98.3 128.9 -8.9 -36.0 1.8 70 70 A K E + G 0 65A 137 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.591 31.3 163.7 -83.2 142.4 -8.2 -34.3 -1.5 71 71 A A E - G 0 64A 5 -7,-2.2 -7,-3.2 -2,-0.3 2,-0.4 -0.962 22.1-152.0-146.1 156.6 -9.5 -30.8 -2.3 72 72 A I E + G 0 63A 90 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.998 41.7 96.3-130.2 136.8 -8.8 -28.0 -4.8 73 73 A G E - G 0 62A 13 -11,-2.0 -11,-2.5 -2,-0.4 2,-0.2 -0.997 65.6 -29.9 174.3-169.8 -9.3 -24.4 -4.2 74 74 A T E - 0 0 46 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.520 45.0-172.1 -77.1 137.3 -8.1 -21.0 -3.2 75 75 A V E - G 0 59A 0 -16,-2.9 -16,-2.5 -2,-0.2 2,-0.3 -0.989 11.7-150.1-132.1 125.2 -5.2 -20.6 -0.8 76 76 A L E -dG 32 58A 1 -45,-3.0 -43,-2.5 -2,-0.4 2,-0.5 -0.721 12.5-157.2 -91.2 142.8 -4.0 -17.4 0.8 77 77 A V E +dG 33 57A 1 -20,-1.8 -20,-1.9 -2,-0.3 -43,-0.2 -0.968 37.8 86.4-125.3 120.5 -0.3 -17.2 1.7 78 78 A G S S- 0 0 3 -45,-2.6 2,-1.8 -2,-0.5 -43,-0.2 -0.975 79.4 -29.1 176.7-164.9 1.1 -14.7 4.3 79 79 A P + 0 0 92 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.089 68.2 148.4 -73.2 37.9 1.9 -13.7 7.8 80 80 A T - 0 0 18 -2,-1.8 -45,-0.2 -47,-0.2 3,-0.1 -0.400 53.9-127.8 -67.4 152.5 -0.7 -15.7 9.7 81 81 A P S S+ 0 0 133 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.809 90.3 9.4 -69.7 -30.2 0.3 -16.9 13.1 82 82 A V S S- 0 0 49 -50,-0.1 2,-0.4 -59,-0.0 -50,-0.1 -0.976 89.6 -91.4-144.9 156.2 -0.7 -20.5 12.2 83 83 A N - 0 0 20 -62,-0.3 -60,-2.7 -2,-0.3 2,-0.4 -0.610 47.3-162.8 -68.9 126.2 -1.8 -22.4 9.1 84 84 A I E -cE 23 32A 26 -52,-3.7 -52,-1.6 -2,-0.4 2,-0.7 -0.957 18.4-157.4-118.3 127.7 -5.6 -22.3 8.8 85 85 A I E -c 24 0A 0 -62,-2.6 -60,-2.4 -2,-0.4 -57,-0.2 -0.936 28.9-164.6 -96.5 110.9 -7.9 -24.5 6.8 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-2.0 -0.229 35.6 -84.9 -96.7-179.3 -11.1 -22.5 6.3 87 87 A R H 3> S+ 0 0 114 -59,-3.0 4,-2.1 -62,-0.3 5,-0.3 0.795 117.5 71.1 -60.7 -29.1 -14.6 -23.3 5.2 88 88 A N H 34 S+ 0 0 42 -59,-1.6 4,-0.3 1,-0.2 -1,-0.3 0.840 115.6 26.2 -56.6 -29.3 -13.9 -23.1 1.5 89 89 A L H <> S+ 0 0 0 -3,-2.0 4,-1.2 2,-0.1 3,-0.3 0.759 112.9 65.6-104.0 -30.7 -11.9 -26.3 1.9 90 90 A L H <>S+ 0 0 6 -4,-2.3 5,-2.2 1,-0.2 3,-0.3 0.871 99.8 54.9 -59.3 -35.1 -13.7 -27.9 4.9 91 91 A T T ><5S+ 0 0 100 -4,-2.1 3,-1.3 1,-0.2 -1,-0.2 0.902 103.1 56.8 -63.4 -37.6 -16.8 -28.2 2.7 92 92 A Q T 345S+ 0 0 93 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.2 0.785 107.7 45.8 -67.4 -27.7 -14.9 -30.1 0.1 93 93 A I T 3<5S- 0 0 31 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.370 116.7-111.0 -97.6 11.1 -13.8 -32.8 2.6 94 94 A G T < 5 + 0 0 59 -3,-1.3 2,-0.4 -4,-0.3 -3,-0.2 0.758 55.8 167.7 73.9 27.8 -17.3 -33.2 4.1 95 95 A C < + 0 0 54 -5,-2.2 2,-0.3 -8,-0.1 -1,-0.2 -0.612 5.9 173.4 -81.9 132.2 -16.5 -31.7 7.5 96 96 A T - 0 0 98 -2,-0.4 2,-0.4 2,-0.0 -70,-0.0 -0.874 29.6-122.1-127.2 161.6 -19.4 -30.8 9.8 97 97 A L - 0 0 119 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.846 30.2-171.6-100.3 142.5 -19.9 -29.6 13.3 98 98 A N 0 0 124 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.997 360.0 360.0-138.8 131.8 -22.0 -31.7 15.7 99 99 A F 0 0 265 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.185 360.0 360.0-156.3 360.0 -23.3 -31.2 19.1