==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ASPARTYL PROTEASE 25-NOV-97 1AZ5 . COMPND 2 MOLECULE: SIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SIMIAN IMMUNODEFICIENCY VIRUS; . AUTHOR R.B.ROSE,C.S.CRAIK,R.M.STROUD . 95 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6462.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 59 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 28.4 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 . 1 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 2.1 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 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 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 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 1 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 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 0 188 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 179.8 15.6 1.8 7.4 2 2 A Q - 0 0 139 93,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.841 360.0-141.1-128.9 161.1 18.3 -0.6 8.7 3 3 A F - 0 0 95 -2,-0.3 2,-0.2 6,-0.0 0, 0.0 -0.979 18.4-144.6-117.7 128.3 21.6 -2.0 7.6 4 4 A H - 0 0 121 -2,-0.4 3,-0.3 1,-0.1 0, 0.0 -0.596 14.1-131.9 -89.9 159.3 22.3 -5.6 8.4 5 5 A L S S+ 0 0 119 -2,-0.2 -1,-0.1 1,-0.2 -2,-0.0 0.122 75.4 105.4-105.2 26.0 25.9 -6.3 9.3 6 6 A W S S+ 0 0 251 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.903 87.6 42.8 -68.6 -38.4 26.8 -9.3 7.2 7 7 A K S S- 0 0 149 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.728 108.0 -92.0-104.1 152.9 28.9 -7.0 4.9 8 8 A R - 0 0 150 -2,-0.3 2,-2.0 1,-0.1 -2,-0.1 -0.482 47.6-115.0 -57.9 131.3 31.2 -4.3 6.2 9 9 A P + 0 0 25 0, 0.0 15,-2.4 0, 0.0 2,-0.5 -0.461 54.7 158.0 -77.9 80.8 28.9 -1.2 6.2 10 10 A V E +A 23 0A 39 -2,-2.0 2,-0.2 13,-0.2 13,-0.2 -0.890 11.7 172.0-104.8 124.6 30.6 0.9 3.5 11 11 A V E -A 22 0A 18 11,-2.4 11,-2.6 -2,-0.5 2,-0.5 -0.772 33.7-106.5-126.6 171.3 28.5 3.6 1.9 12 12 A T E +A 21 0A 76 -2,-0.2 52,-0.5 9,-0.2 2,-0.3 -0.910 37.3 179.8-104.9 132.9 29.1 6.5 -0.5 13 13 A A E -A 20 0A 0 7,-2.8 7,-2.3 -2,-0.5 2,-0.5 -0.812 23.2-138.6-125.9 159.4 29.0 10.0 0.9 14 14 A H E -AB 19 62A 83 48,-2.2 48,-2.3 -2,-0.3 2,-0.6 -0.996 16.1-167.9-118.5 121.7 29.5 13.4 -0.7 15 15 A I E > S-AB 18 61A 0 3,-2.8 3,-1.9 -2,-0.5 46,-0.2 -0.949 80.7 -21.5-114.2 111.8 31.6 15.8 1.3 16 16 A E T 3 S- 0 0 106 44,-2.7 -1,-0.2 -2,-0.6 45,-0.1 0.879 130.1 -52.9 57.2 34.5 31.4 19.3 -0.0 17 17 A G T 3 S+ 0 0 51 43,-0.2 -1,-0.3 1,-0.2 44,-0.1 0.384 112.7 120.6 82.9 -1.4 30.3 17.6 -3.3 18 18 A Q E < -A 15 0A 59 -3,-1.9 -3,-2.8 1,-0.0 -1,-0.2 -0.853 61.5-128.2-100.4 122.9 33.3 15.2 -3.5 19 19 A P E +A 14 0A 90 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.439 35.4 163.1 -71.7 139.8 32.4 11.5 -3.5 20 20 A V E -A 13 0A 13 -7,-2.3 -7,-2.8 -2,-0.2 2,-0.5 -0.981 34.7-128.4-153.1 145.5 34.0 9.1 -1.0 21 21 A E E -A 12 0A 116 -2,-0.3 2,-0.3 -9,-0.2 59,-0.3 -0.942 35.5-174.3 -99.8 128.2 33.3 5.6 0.3 22 22 A V E -A 11 0A 0 -11,-2.6 -11,-2.4 -2,-0.5 2,-0.5 -0.883 25.7-126.9-125.9 155.6 33.2 5.4 4.1 23 23 A L E -Ac 10 81A 23 57,-2.5 59,-3.2 -2,-0.3 2,-1.1 -0.866 21.4-135.0 -99.9 125.4 32.9 2.8 6.8 24 24 A L E - c 0 82A 17 -15,-2.4 2,-0.7 -2,-0.5 59,-0.2 -0.755 35.3-171.5 -80.6 99.8 30.2 3.5 9.4 25 25 A D > - 0 0 47 57,-2.6 3,-1.3 -2,-1.1 59,-0.3 -0.854 29.1-179.1-107.5 105.8 32.4 2.6 12.4 26 26 A T T 3 S+ 0 0 85 -2,-0.7 -1,-0.1 1,-0.3 57,-0.1 0.654 86.6 64.7 -74.2 -12.8 30.8 2.3 15.9 27 27 A G T 3 S+ 0 0 63 56,-0.0 2,-0.4 2,-0.0 -1,-0.3 0.580 91.3 77.7 -84.7 -8.6 34.3 1.6 17.2 28 28 A A < - 0 0 16 -3,-1.3 56,-3.2 54,-0.2 57,-0.1 -0.848 58.7-162.8-106.2 137.9 35.6 5.1 16.2 29 29 A D S S+ 0 0 98 -2,-0.4 56,-1.1 54,-0.2 2,-0.2 0.820 78.3 27.2 -81.7 -35.9 34.9 8.3 18.2 30 30 A D S S- 0 0 76 54,-0.2 2,-0.4 55,-0.1 54,-0.2 -0.693 79.4-112.3-121.4 176.0 35.8 10.6 15.3 31 31 A S + 0 0 1 -2,-0.2 42,-1.5 51,-0.2 2,-0.4 -0.923 26.7 175.0-118.8 133.6 35.9 10.7 11.6 32 32 A I E +dE 73 81A 21 49,-1.1 49,-2.6 -2,-0.4 2,-0.3 -0.999 6.6 173.3-136.4 139.8 38.9 10.8 9.2 33 33 A V E -d 74 0A 0 40,-2.3 42,-1.7 -2,-0.4 2,-0.3 -0.913 11.0-159.2-142.0 158.1 38.8 10.6 5.5 34 34 A T + 0 0 57 -2,-0.3 3,-0.1 40,-0.2 42,-0.1 -0.913 61.8 53.6-138.6 165.2 41.3 10.9 2.6 35 35 A G S S+ 0 0 72 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.590 86.5 93.7 90.2 8.0 41.2 11.6 -1.1 36 36 A I - 0 0 15 -3,-0.1 2,-0.5 -18,-0.0 -1,-0.3 -0.876 65.8-136.4-128.2 159.6 39.2 14.8 -1.0 37 37 A E + 0 0 120 -2,-0.3 -3,-0.0 1,-0.1 -19,-0.0 -0.876 24.3 169.7-122.4 103.1 40.3 18.5 -0.8 38 38 A L - 0 0 29 -2,-0.5 3,-0.3 1,-0.3 -1,-0.1 0.400 46.3-116.6 -92.1 -0.5 38.5 20.6 1.6 39 39 A G - 0 0 20 1,-0.2 -1,-0.3 17,-0.0 3,-0.0 -0.360 32.6 -52.7 107.7 178.5 40.6 23.6 1.5 40 40 A P S S+ 0 0 125 0, 0.0 2,-1.2 0, 0.0 -1,-0.2 0.539 100.6 89.1 -80.4 -11.9 43.0 26.0 3.4 41 41 A H + 0 0 175 -3,-0.3 2,-0.3 2,-0.0 13,-0.0 -0.575 62.5 114.4 -95.8 80.1 40.7 26.7 6.3 42 42 A Y - 0 0 97 -2,-1.2 14,-0.2 14,-0.1 31,-0.0 -0.872 62.8-117.9-140.2 169.8 41.4 24.0 8.9 43 43 A T E -F 55 0A 83 12,-2.2 12,-2.2 -2,-0.3 -2,-0.0 -0.942 36.6-123.5-111.6 117.3 42.9 23.5 12.3 44 44 A P E -F 54 0A 88 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.391 36.3-173.5 -60.6 133.8 45.9 21.3 12.3 45 45 A K E -F 53 0A 56 8,-2.8 8,-3.0 2,-0.0 2,-0.5 -0.914 20.9-148.2-130.1 157.7 45.4 18.3 14.6 46 46 A I E F 52 0A 126 -2,-0.3 6,-0.2 6,-0.2 4,-0.1 -1.000 360.0 360.0-127.0 122.7 47.5 15.4 15.8 47 47 A V 0 0 65 4,-2.2 4,-3.3 -2,-0.5 -2,-0.0 -0.975 360.0 360.0-133.6 360.0 45.9 12.1 16.4 48 ! 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 49 52 A G 0 0 114 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-143.1 50.2 6.2 15.4 50 53 A F + 0 0 83 -4,-0.1 2,-0.2 2,-0.0 -4,-0.0 -0.896 360.0 176.3-109.4 92.6 50.3 9.9 15.8 51 54 A I - 0 0 53 -4,-3.3 -4,-2.2 -2,-0.8 2,-0.5 -0.590 31.9-113.6 -93.4 165.3 49.4 11.2 12.3 52 55 A N E +F 46 0A 121 -2,-0.2 24,-0.4 -6,-0.2 2,-0.3 -0.866 40.7 178.2 -99.5 128.6 48.9 14.8 11.3 53 56 A T E -F 45 0A 5 -8,-3.0 -8,-2.8 -2,-0.5 2,-0.5 -0.819 28.1-130.0-129.2 167.2 45.4 15.8 10.3 54 57 A K E -FG 44 74A 70 20,-1.9 20,-2.1 -2,-0.3 2,-0.5 -0.988 23.2-148.0-119.2 123.5 43.5 18.8 9.1 55 58 A E E -FG 43 73A 54 -12,-2.2 -12,-2.2 -2,-0.5 2,-0.4 -0.859 13.6-173.8 -99.4 126.2 40.2 19.5 11.0 56 59 A Y E - G 0 72A 10 16,-2.9 16,-2.2 -2,-0.5 2,-0.3 -0.940 6.6-162.9-115.5 135.9 37.3 21.1 9.1 57 60 A K E + 0 0 69 -2,-0.4 14,-0.2 14,-0.2 13,-0.0 -0.849 67.3 25.0-119.7 154.4 34.2 22.1 11.0 58 61 A N E S+ 0 0 109 -2,-0.3 2,-0.3 1,-0.2 13,-0.2 0.824 80.6 162.7 65.8 34.0 30.8 23.0 9.7 59 62 A V E - G 0 70A 9 11,-3.0 11,-2.0 -3,-0.3 2,-0.5 -0.665 39.5-123.3 -88.2 137.5 31.3 20.8 6.5 60 63 A E E + G 0 69A 63 -2,-0.3 -44,-2.7 9,-0.2 2,-0.4 -0.700 34.5 177.4 -83.6 122.1 28.3 19.7 4.5 61 64 A V E -BG 15 68A 2 7,-2.6 7,-2.7 -2,-0.5 2,-0.5 -0.956 13.8-162.7-126.3 140.5 28.1 16.0 4.1 62 65 A E E +BG 14 67A 56 -48,-2.3 -48,-2.2 -2,-0.4 2,-0.3 -0.991 27.7 139.7-126.3 123.2 25.4 14.0 2.3 63 66 A V E > + G 0 66A 6 3,-1.7 3,-2.4 -2,-0.5 -50,-0.1 -0.968 62.1 11.3-160.1 144.9 25.0 10.3 2.9 64 67 A L T 3 S- 0 0 68 -52,-0.5 3,-0.1 -2,-0.3 -51,-0.1 0.748 128.4 -56.9 55.5 30.7 22.1 7.9 3.4 65 68 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.466 115.8 106.0 83.4 0.2 19.5 10.5 2.2 66 69 A K E < - G 0 63A 105 -3,-2.4 -3,-1.7 2,-0.0 2,-0.5 -0.789 55.1-153.3-112.8 155.1 20.5 13.1 4.9 67 70 A R E + G 0 62A 165 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.990 28.5 164.5-127.7 116.6 22.4 16.3 4.5 68 71 A I E - G 0 61A 24 -7,-2.7 -7,-2.6 -2,-0.5 2,-0.4 -0.771 34.0-131.3-127.0 171.1 24.2 17.4 7.6 69 72 A K E + G 0 60A 130 -2,-0.2 2,-0.3 -9,-0.2 -9,-0.2 -0.979 46.5 134.1-120.7 136.0 27.0 19.8 8.6 70 73 A G E - G 0 59A 13 -11,-2.0 -11,-3.0 -2,-0.4 2,-0.4 -0.890 51.8 -75.3-160.9-168.1 29.7 18.4 10.8 71 74 A T E + 0 0 51 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.868 42.0 171.4-108.1 141.9 33.3 18.1 11.6 72 75 A I E - G 0 56A 3 -16,-2.2 -16,-2.9 -2,-0.4 2,-0.4 -0.985 20.7-144.1-147.9 149.5 35.7 15.9 9.6 73 76 A M E -dG 32 55A 10 -42,-1.5 -40,-2.3 -2,-0.3 2,-0.4 -0.924 10.5-154.6-114.6 142.8 39.4 15.4 9.5 74 77 A T E +dG 33 54A 14 -20,-2.1 -20,-1.9 -2,-0.4 2,-0.3 -0.921 39.4 103.1-115.8 144.6 41.4 14.7 6.4 75 78 A G S S- 0 0 13 -42,-1.7 2,-0.8 -2,-0.4 -22,-0.1 -0.921 74.1 -35.2 166.6 176.4 44.8 12.8 6.5 76 79 A D + 0 0 136 -24,-0.4 -42,-0.1 -2,-0.3 3,-0.1 -0.418 67.1 152.2 -62.1 101.5 46.6 9.5 5.9 77 80 A T - 0 0 28 -2,-0.8 -2,-0.1 1,-0.1 3,-0.1 -0.985 44.5-145.2-132.9 135.6 44.2 6.9 6.9 78 81 A P S S+ 0 0 125 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.796 93.1 32.1 -69.9 -25.3 44.1 3.3 5.4 79 82 A I S S- 0 0 75 -3,-0.1 2,-0.6 -56,-0.0 -47,-0.1 -0.966 82.3-127.5-130.7 143.3 40.3 3.3 5.7 80 83 A N - 0 0 34 -2,-0.3 -57,-2.5 -59,-0.3 2,-0.4 -0.842 39.4-170.0 -90.0 123.3 37.9 6.3 5.4 81 84 A I E -cE 23 32A 21 -49,-2.6 -49,-1.1 -2,-0.6 2,-0.7 -0.943 30.1-156.4-129.1 136.9 35.8 6.1 8.5 82 85 A F E -c 24 0A 0 -59,-3.2 -57,-2.6 -2,-0.4 -54,-0.2 -0.955 32.1-167.9-102.7 108.8 32.6 7.8 9.7 83 86 A G >> - 0 0 0 -2,-0.7 4,-2.2 -59,-0.2 3,-1.7 -0.214 40.7 -75.2 -87.4-174.0 32.9 7.6 13.5 84 87 A R H 3> S+ 0 0 117 -56,-3.2 4,-2.1 -59,-0.3 5,-0.3 0.719 122.6 68.6 -57.2 -26.7 30.3 8.2 16.3 85 88 A N H 3> S+ 0 0 48 -56,-1.1 4,-0.6 1,-0.2 -1,-0.3 0.820 113.9 30.4 -64.5 -29.2 30.6 12.0 16.0 86 89 A L H <> S+ 0 0 2 -3,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.761 113.6 61.6 -96.6 -33.9 28.9 11.7 12.5 87 90 A L H <>S+ 0 0 13 -4,-2.2 5,-2.6 1,-0.2 -2,-0.2 0.907 108.5 44.5 -58.6 -39.9 26.8 8.7 13.3 88 91 A T H ><5S+ 0 0 95 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.896 109.5 53.8 -71.0 -41.0 25.0 10.6 16.0 89 92 A A H 3<5S+ 0 0 53 -4,-0.6 -1,-0.2 -5,-0.3 -2,-0.2 0.793 109.1 52.3 -63.7 -25.2 24.5 13.7 13.9 90 93 A L T 3<5S- 0 0 4 -4,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.345 117.1-116.5 -90.2 2.1 23.0 11.3 11.3 91 94 A G T < 5 + 0 0 62 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.831 58.2 159.2 67.4 34.9 20.6 9.9 13.9 92 95 A M < + 0 0 67 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.2 -0.702 14.6 178.0 -95.6 144.2 21.9 6.4 13.8 93 96 A S - 0 0 95 -2,-0.3 2,-0.5 2,-0.0 -5,-0.0 -0.886 31.6-115.1-136.2 163.6 21.5 3.8 16.5 94 97 A L - 0 0 117 -2,-0.3 2,-0.4 -68,-0.0 -2,-0.0 -0.895 36.3-158.6-100.2 127.0 22.4 0.2 17.0 95 98 A N 0 0 131 -2,-0.5 -2,-0.0 0, 0.0 -93,-0.0 -0.875 360.0 360.0-112.9 149.4 19.3 -2.0 17.3 96 99 A F 0 0 268 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.881 360.0 360.0-153.1 360.0 18.9 -5.4 18.8