==== 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) 27-MAY-92 1HHP . COMPND 2 MOLECULE: UNLIGANDED HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR S.SPINELLI,P.M.ALZARI . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6653.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 29.3 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 . 13 13.1 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 . 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 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 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 1 0 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 0 128 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-172.7 51.8 59.8 -6.8 2 2 A Q - 0 0 175 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.986 360.0-166.4-121.1 122.8 51.6 59.6 -3.0 3 3 A I - 0 0 70 -2,-0.4 2,-0.3 6,-0.0 0, 0.0 -0.910 5.0-155.8-117.1 136.0 48.1 57.9 -2.2 4 4 A T - 0 0 77 -2,-0.4 3,-0.4 4,-0.1 -2,-0.0 -0.703 16.8-131.8-101.4 162.1 46.7 58.0 1.3 5 5 A L S S+ 0 0 120 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.172 73.4 111.9-106.7 30.6 44.2 55.4 2.5 6 6 A W S S+ 0 0 238 1,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.852 93.5 26.2 -67.3 -26.4 41.5 57.7 4.1 7 7 A Q S S- 0 0 169 -3,-0.4 -1,-0.1 3,-0.0 -3,-0.0 -0.967 115.0 -75.0-127.8 153.1 39.4 56.5 1.1 8 8 A R - 0 0 200 -2,-0.3 2,-2.7 1,-0.2 -2,-0.1 -0.153 53.5-116.5 -41.4 125.5 39.7 53.2 -0.9 9 9 A P + 0 0 24 0, 0.0 15,-1.6 0, 0.0 2,-0.2 -0.339 49.5 170.7 -77.6 66.7 42.7 53.8 -3.1 10 10 A L E +A 23 0A 71 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.592 5.0 177.3 -76.3 145.2 40.9 53.6 -6.5 11 11 A V E -A 22 0A 14 11,-2.8 11,-2.7 -2,-0.2 2,-0.4 -0.921 31.9-104.1-139.0 158.1 42.9 54.6 -9.6 12 12 A T E -A 21 0A 74 -2,-0.3 55,-1.4 9,-0.3 2,-0.4 -0.759 35.2-171.1 -91.9 132.2 42.3 54.7 -13.4 13 13 A I E -AB 20 66A 0 7,-2.9 7,-2.2 -2,-0.4 2,-0.5 -0.892 14.3-146.6-117.1 147.4 43.8 52.0 -15.4 14 14 A K E +AB 19 65A 90 51,-1.0 51,-2.3 -2,-0.4 2,-0.3 -0.992 31.3 153.5-120.4 125.2 44.0 51.8 -19.2 15 15 A I + 0 0 4 3,-2.7 3,-0.4 -2,-0.5 49,-0.1 -0.924 68.8 2.2-151.3 129.4 43.8 48.2 -20.6 16 16 A G S S- 0 0 46 47,-0.3 2,-0.6 -2,-0.3 3,-0.1 0.715 121.1 -69.6 69.1 20.7 42.5 47.3 -24.1 17 17 A G S S+ 0 0 62 1,-0.4 -1,-0.3 0, 0.0 0, 0.0 -0.043 116.9 117.3 84.4 -44.1 41.9 51.0 -25.1 18 18 A Q - 0 0 68 -2,-0.6 -3,-2.7 -3,-0.4 2,-0.5 -0.256 61.2-148.2 -50.6 137.4 39.2 50.4 -22.5 19 19 A L E +A 14 0A 118 -5,-0.2 -5,-0.2 -3,-0.1 2,-0.2 -0.990 26.9 163.4-118.8 118.8 39.7 52.7 -19.5 20 20 A K E -A 13 0A 31 -7,-2.2 -7,-2.9 -2,-0.5 2,-0.4 -0.716 33.5-121.6-125.3 174.8 38.5 51.3 -16.1 21 21 A E E +A 12 0A 124 -9,-0.2 62,-0.3 -2,-0.2 2,-0.3 -0.981 33.1 179.7-120.8 142.0 39.1 52.2 -12.4 22 22 A A E -A 11 0A 1 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.4 -0.921 29.4-106.6-141.2 161.8 40.6 49.6 -10.0 23 23 A L E -Ac 10 84A 29 60,-2.6 62,-3.1 -2,-0.3 2,-0.9 -0.743 23.1-135.8 -87.0 129.0 41.7 49.2 -6.4 24 24 A L E - c 0 85A 24 -15,-1.6 2,-0.7 -2,-0.4 62,-0.2 -0.774 34.1-177.5 -88.4 111.6 45.5 49.1 -5.5 25 25 A D > - 0 0 49 60,-2.9 3,-2.5 -2,-0.9 62,-0.4 -0.807 24.7-173.6-120.5 97.9 45.3 46.2 -3.1 26 26 A T T 3 S+ 0 0 72 -2,-0.7 -1,-0.1 1,-0.3 60,-0.1 0.622 89.6 59.3 -67.1 -5.1 48.6 45.2 -1.4 27 27 A G T 3 S+ 0 0 62 -3,-0.1 2,-0.6 59,-0.0 -1,-0.3 0.443 87.4 84.7-102.6 -1.2 46.7 42.2 -0.0 28 28 A A < - 0 0 17 -3,-2.5 59,-3.1 57,-0.2 60,-0.2 -0.920 57.2-165.9-102.2 118.0 45.8 40.8 -3.5 29 29 A D S S+ 0 0 102 -2,-0.6 59,-1.7 57,-0.3 2,-0.3 0.807 75.1 41.9 -65.7 -28.0 48.5 38.6 -5.0 30 30 A D S S- 0 0 69 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.792 80.4-119.2-119.5 161.9 46.7 38.7 -8.4 31 31 A T - 0 0 1 43,-0.4 45,-2.3 -2,-0.3 2,-0.5 -0.815 28.5-174.5-100.5 131.5 44.9 41.2 -10.6 32 32 A V E -dE 76 84A 14 52,-1.4 52,-2.6 -2,-0.4 2,-0.3 -0.998 7.0-174.7-134.2 122.9 41.3 40.4 -11.3 33 33 A L E -d 77 0A 0 43,-2.9 45,-2.8 -2,-0.5 3,-0.1 -0.872 29.6 -94.8-119.6 150.0 39.4 42.6 -13.7 34 34 A E E -d 78 0A 84 -2,-0.3 -1,-0.0 43,-0.2 49,-0.0 -0.363 62.0 -71.5 -61.9 144.5 35.9 42.7 -14.9 35 35 A E S S+ 0 0 101 43,-0.6 2,-0.3 42,-0.1 -1,-0.2 -0.066 71.3 140.2 -41.9 122.0 34.9 41.0 -18.0 36 36 A M - 0 0 10 -3,-0.1 2,-0.8 2,-0.0 -20,-0.1 -0.924 54.6 -94.4-158.4 165.2 36.2 42.6 -21.1 37 37 A S - 0 0 96 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.858 37.0-179.4-110.4 112.5 37.6 41.3 -24.3 38 38 A L - 0 0 15 -2,-0.8 2,-0.3 24,-0.0 -2,-0.0 -0.971 31.9-123.2-100.0 121.4 41.2 41.0 -24.4 39 39 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.559 70.1 91.0 -50.0 121.4 42.7 39.7 -27.7 40 40 A G S S- 0 0 62 -2,-0.3 2,-0.4 2,-0.0 19,-0.1 -0.997 78.8 -84.8 172.8-165.1 44.7 36.7 -26.5 41 41 A R - 0 0 170 -2,-0.3 19,-0.5 19,-0.2 2,-0.3 -0.996 49.2-167.3-135.8 124.5 45.1 33.1 -25.7 42 42 A W - 0 0 119 -2,-0.4 17,-0.2 17,-0.1 15,-0.0 -0.704 17.6-149.6-120.3 163.0 43.8 32.4 -22.3 43 43 A K E -F 58 0A 61 15,-0.9 15,-2.8 -2,-0.3 13,-0.0 -0.977 33.7-104.5-127.8 139.6 44.0 29.4 -19.9 44 44 A P E +F 57 0A 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.217 39.0 177.4 -56.8 157.7 41.2 28.7 -17.3 45 45 A K E -F 56 0A 69 11,-1.5 11,-3.4 2,-0.0 2,-0.4 -0.933 21.1-143.6-164.3 139.2 41.6 29.5 -13.6 46 46 A M E -F 55 0A 91 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.865 21.0-173.1-105.5 138.5 39.3 29.2 -10.6 47 47 A I E -F 54 0A 30 7,-2.7 7,-3.0 -2,-0.4 2,-0.1 -0.964 22.9-111.6-133.5 152.2 39.5 31.9 -7.9 48 48 A G E +F 53 0A 50 -2,-0.3 2,-0.3 5,-0.3 5,-0.3 -0.455 38.3 163.6 -82.4 155.2 37.8 32.1 -4.6 49 49 A G E > -F 52 0A 44 3,-1.4 3,-1.4 -2,-0.1 2,-0.1 -0.963 49.2 -66.7-157.4 170.1 35.0 34.4 -3.5 50 50 A I T 3 S+ 0 0 183 -2,-0.3 0, 0.0 1,-0.3 0, 0.0 -0.421 127.5 17.6 -57.5 132.0 32.3 35.1 -0.9 51 51 A G T 3 S- 0 0 88 -2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.092 132.7 -52.6 86.0 -29.0 29.9 32.3 -1.6 52 52 A G E < S-F 49 0A 29 -3,-1.4 -3,-1.4 2,-0.0 2,-0.3 -0.987 75.1 -37.6 158.4-170.9 32.4 30.1 -3.6 53 53 A F E -F 48 0A 156 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.710 45.0-162.7 -86.9 138.3 34.9 29.7 -6.4 54 54 A I E -F 47 0A 53 -7,-3.0 -7,-2.7 -2,-0.3 2,-0.4 -0.847 20.1-121.9-115.9 153.8 34.2 31.4 -9.7 55 55 A K E +F 46 0A 143 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.3 -0.832 35.6 175.8 -91.7 142.0 36.0 30.5 -12.9 56 56 A V E -F 45 0A 7 -11,-3.4 -11,-1.5 -2,-0.4 2,-0.5 -0.810 30.4-110.4-134.7 175.6 38.0 33.3 -14.6 57 57 A R E -FG 44 77A 45 20,-2.5 20,-2.6 -2,-0.3 2,-0.7 -0.957 24.7-140.0-114.1 126.3 40.2 33.5 -17.7 58 58 A Q E -FG 43 76A 38 -15,-2.8 -15,-0.9 -2,-0.5 2,-0.6 -0.739 15.8-173.6 -92.0 112.0 44.0 34.0 -17.3 59 59 A Y E - G 0 75A 8 16,-2.2 16,-2.2 -2,-0.7 3,-0.5 -0.883 11.9-159.4 -98.8 112.8 45.7 36.4 -19.8 60 60 A D E + 0 0 58 -2,-0.6 -19,-0.2 -19,-0.5 14,-0.1 -0.482 69.5 22.0 -85.7 166.7 49.5 36.4 -19.4 61 61 A Q E S+ 0 0 146 1,-0.2 13,-0.2 -2,-0.1 -1,-0.2 0.583 78.3 159.8 52.5 18.2 51.7 39.2 -20.7 62 62 A I E - G 0 73A 26 11,-1.0 11,-2.8 -3,-0.5 2,-0.4 -0.398 36.5-134.7 -74.1 144.7 49.0 41.9 -20.9 63 63 A L E + G 0 72A 80 9,-0.2 -47,-0.3 7,-0.0 2,-0.3 -0.824 31.5 172.2 -92.1 140.0 50.2 45.5 -21.0 64 64 A I E - G 0 71A 1 7,-2.0 7,-2.5 -2,-0.4 2,-0.4 -0.901 25.9-139.6-143.8 157.3 48.2 47.7 -18.6 65 65 A E E > -BG 14 70A 51 -51,-2.3 -51,-1.0 -2,-0.3 3,-0.5 -0.795 17.3-170.4-134.0 95.3 48.8 51.3 -17.7 66 66 A I E > S-BG 13 69A 2 3,-1.8 3,-0.8 -2,-0.4 -53,-0.2 -0.711 73.7 -21.2 -91.6 128.1 48.3 52.1 -14.0 67 67 A C T 3 S- 0 0 61 -55,-1.4 -1,-0.2 -2,-0.4 -54,-0.1 0.848 131.4 -47.7 29.4 58.9 48.3 55.8 -13.1 68 68 A G T < S+ 0 0 61 -3,-0.5 2,-0.4 -56,-0.3 -1,-0.3 0.845 113.9 118.4 58.8 44.0 50.2 56.5 -16.2 69 69 A H E < - G 0 66A 90 -3,-0.8 -3,-1.8 2,-0.0 2,-0.3 -0.977 59.7-133.9-138.1 122.0 52.8 53.6 -15.7 70 70 A K E + G 0 65A 133 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.569 31.2 175.8 -70.7 139.5 53.0 50.9 -18.3 71 71 A A E - G 0 64A 3 -7,-2.5 -7,-2.0 -2,-0.3 2,-0.5 -0.992 21.9-148.5-148.1 144.0 53.2 47.5 -16.7 72 72 A I E + G 0 63A 83 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.984 42.8 120.2-118.5 126.2 53.3 44.0 -18.2 73 73 A G E - G 0 62A 11 -11,-2.8 -11,-1.0 -2,-0.5 2,-0.3 -0.978 62.3 -75.8-166.9 177.0 51.7 41.3 -16.2 74 74 A T E - 0 0 42 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.633 39.3-167.5 -78.2 140.6 49.1 38.7 -16.1 75 75 A V E - G 0 59A 0 -16,-2.2 -16,-2.2 -2,-0.3 2,-0.5 -0.957 15.3-141.8-123.7 145.5 45.5 39.8 -15.5 76 76 A L E -dG 32 58A 4 -45,-2.3 -43,-2.9 -2,-0.4 2,-0.4 -0.915 18.4-156.5 -96.7 129.8 42.7 37.4 -14.6 77 77 A V E +dG 33 57A 0 -20,-2.6 -20,-2.5 -2,-0.5 -43,-0.2 -0.909 36.9 115.5-108.2 136.2 39.3 38.5 -16.4 78 78 A G E S-d 34 0A 1 -45,-2.8 2,-2.1 -2,-0.4 -43,-0.6 -0.994 74.5 -58.5 178.2 172.7 36.1 37.4 -14.8 79 79 A P + 0 0 91 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.576 68.6 156.2 -77.4 77.9 32.8 38.3 -13.0 80 80 A T - 0 0 24 -2,-2.1 -45,-0.1 1,-0.1 3,-0.1 -0.885 47.0-139.5-102.2 140.7 34.5 40.0 -10.1 81 81 A P S S+ 0 0 133 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.756 90.2 33.2 -66.0 -26.7 32.4 42.6 -8.2 82 82 A V S S- 0 0 62 -49,-0.0 2,-0.5 -59,-0.0 -50,-0.1 -1.000 78.5-124.6-142.2 139.4 35.6 44.8 -8.1 83 83 A N - 0 0 13 -2,-0.3 -60,-2.6 -62,-0.3 2,-0.4 -0.658 35.6-167.4 -74.2 118.3 38.6 45.4 -10.3 84 84 A I E -cE 23 32A 25 -52,-2.6 -52,-1.4 -2,-0.5 2,-0.6 -0.934 20.2-158.9-117.0 131.3 41.7 44.7 -8.2 85 85 A I E -c 24 0A 0 -62,-3.1 -60,-2.9 -2,-0.4 -57,-0.2 -0.973 31.8-173.3-105.0 109.1 45.4 45.6 -9.0 86 86 A G >> - 0 0 0 -2,-0.6 4,-1.9 -62,-0.2 3,-1.6 -0.336 39.5 -77.9 -97.3-170.8 47.3 43.2 -6.9 87 87 A R H 3> S+ 0 0 121 -59,-3.1 4,-1.9 -62,-0.4 5,-0.3 0.871 117.6 72.0 -67.1 -35.8 51.0 42.7 -6.0 88 88 A N H 34 S+ 0 0 49 -59,-1.7 4,-0.3 1,-0.2 -1,-0.3 0.811 116.1 24.8 -48.4 -29.5 51.9 41.0 -9.3 89 89 A L H <> S+ 0 0 0 -3,-1.6 4,-1.5 2,-0.1 -1,-0.2 0.681 110.5 69.2-107.9 -19.0 51.5 44.4 -11.0 90 90 A L H X>S+ 0 0 7 -4,-1.9 5,-2.3 1,-0.2 4,-0.7 0.946 98.2 57.9 -64.9 -39.9 52.1 46.8 -8.0 91 91 A T H ><5S+ 0 0 90 -4,-1.9 3,-1.0 3,-0.2 -1,-0.2 0.902 102.7 50.7 -40.7 -52.9 55.7 45.5 -8.2 92 92 A Q H 345S+ 0 0 119 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.2 0.880 108.9 49.3 -66.6 -40.2 56.2 46.7 -11.9 93 93 A I H 3<5S- 0 0 32 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.616 118.6-113.1 -78.5 -6.3 55.0 50.2 -11.3 94 94 A G T <<5 + 0 0 53 -3,-1.0 -3,-0.2 -4,-0.7 -2,-0.1 0.795 49.6 177.3 83.8 31.1 57.3 50.4 -8.3 95 95 A C < + 0 0 63 -5,-2.3 2,-0.3 -6,-0.1 -1,-0.2 -0.445 2.8 177.7 -68.9 140.9 54.7 50.6 -5.5 96 96 A T - 0 0 105 -2,-0.1 2,-0.5 2,-0.0 -5,-0.0 -0.938 29.5-127.7-133.0 155.9 55.9 50.7 -1.9 97 97 A L - 0 0 121 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.920 36.1-170.3 -99.0 131.9 54.1 51.0 1.4 98 98 A N 0 0 129 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.989 360.0 360.0-133.6 127.9 55.6 53.9 3.3 99 99 A F 0 0 265 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.916 360.0 360.0-158.7 360.0 55.2 55.1 6.9