==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-NOV-91 3PHV . COMPND 2 MOLECULE: UNLIGANDED HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R; . AUTHOR R.LAPATTO,T.L.BLUNDELL,A.HEMMINGS,A.WILDERSPIN,S.P.WOOD,D.E. . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6766.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 59 59.6 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 . 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 . 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 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 0 111 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 126.0 23.7 34.4 34.6 2 2 A Q - 0 0 158 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.848 360.0-162.7-101.4 131.3 23.7 33.8 30.8 3 3 A I - 0 0 76 -2,-0.4 2,-0.1 6,-0.0 0, 0.0 -0.991 10.0-139.9-128.2 136.2 27.1 33.0 29.3 4 4 A T - 0 0 85 -2,-0.4 3,-0.3 4,-0.1 0, 0.0 -0.353 15.6-131.1 -82.2 161.8 28.4 33.1 25.7 5 5 A L + 0 0 118 1,-0.2 3,-0.2 -2,-0.1 -1,-0.1 -0.196 70.0 113.8-109.6 40.1 30.7 30.5 24.2 6 6 A W S S+ 0 0 236 1,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.681 93.5 10.8 -81.9 -12.3 33.4 32.7 22.6 7 7 A Q S S- 0 0 140 -3,-0.3 -1,-0.3 3,-0.0 3,-0.2 -0.863 113.9 -52.8-167.1 132.6 35.9 31.2 25.1 8 8 A R - 0 0 150 -2,-0.3 2,-1.2 1,-0.2 -2,-0.1 0.464 53.6-118.5 -11.7 118.5 35.7 28.3 27.5 9 9 A P + 0 0 36 0, 0.0 15,-1.9 0, 0.0 2,-0.5 -0.640 48.7 160.3 -72.1 91.2 32.7 28.3 29.9 10 10 A L E +A 23 0A 65 -2,-1.2 13,-0.2 13,-0.2 2,-0.2 -0.979 6.8 166.4-122.8 121.7 34.3 28.5 33.3 11 11 A V E -A 22 0A 13 11,-2.4 11,-2.3 -2,-0.5 2,-0.3 -0.709 37.2 -93.2-125.9 172.4 32.4 29.6 36.4 12 12 A T E -A 21 0A 66 9,-0.2 55,-1.6 -2,-0.2 9,-0.3 -0.694 38.0-166.9 -93.3 142.7 33.0 29.5 40.2 13 13 A I E -AB 20 66A 0 7,-1.5 7,-2.9 -2,-0.3 2,-0.3 -0.715 15.6-147.8-119.1 174.2 31.8 26.7 42.4 14 14 A K E +AB 19 65A 86 51,-1.0 51,-3.6 5,-0.3 2,-0.4 -0.939 16.3 171.8-140.8 118.9 31.4 26.0 46.1 15 15 A I E > S-A 18 0A 1 3,-1.1 3,-0.9 -2,-0.3 49,-0.1 -0.942 80.4 -27.3-126.6 103.4 31.8 22.5 47.4 16 16 A G T 3 S- 0 0 57 47,-0.4 2,-2.5 -2,-0.4 -1,-0.1 0.900 125.4 -41.4 41.5 89.2 31.7 22.7 51.3 17 17 A G T 3 S+ 0 0 65 1,-0.1 -1,-0.3 -3,-0.1 2,-0.3 -0.271 111.1 117.9 65.9 -45.4 33.1 26.2 51.9 18 18 A Q E < -A 15 0A 110 -2,-2.5 -3,-1.1 -3,-0.9 2,-0.2 -0.313 60.8-139.3 -55.8 111.8 35.7 25.8 49.3 19 19 A L E +A 14 0A 126 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.576 36.2 167.5 -73.1 141.1 35.5 28.3 46.4 20 20 A K E -A 13 0A 21 -7,-2.9 -7,-1.5 -2,-0.2 2,-0.3 -0.712 29.1-128.6-142.0-173.9 36.2 26.5 43.1 21 21 A E E +A 12 0A 92 -9,-0.3 62,-0.5 -2,-0.2 2,-0.3 -0.922 28.6 161.3-153.1 126.4 36.1 26.8 39.3 22 22 A A E -A 11 0A 0 -11,-2.3 -11,-2.4 -2,-0.3 2,-0.5 -0.854 38.7 -94.9-142.9 175.1 34.7 24.6 36.5 23 23 A L E -Ac 10 84A 30 60,-1.5 62,-2.8 -2,-0.3 2,-1.7 -0.761 26.9-137.0 -90.9 124.2 33.4 24.0 33.0 24 24 A L E - c 0 85A 26 -15,-1.9 2,-0.7 -2,-0.5 62,-0.1 -0.693 39.2-172.3 -82.2 89.0 29.7 24.3 32.4 25 25 A D > - 0 0 55 -2,-1.7 3,-1.1 60,-1.0 65,-0.1 -0.792 28.8-178.7 -94.2 103.7 29.8 21.1 30.1 26 26 A T T 3 S+ 0 0 85 -2,-0.7 -1,-0.1 1,-0.2 60,-0.1 0.109 82.1 62.5 -86.0 24.8 26.8 20.1 28.2 27 27 A G T 3 S+ 0 0 55 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.169 87.7 86.9-129.3 8.4 28.6 17.0 26.7 28 28 A A < - 0 0 17 -3,-1.1 59,-1.9 57,-0.2 60,-0.1 -0.877 52.7-166.2-112.6 148.0 29.2 15.3 30.0 29 29 A D S S+ 0 0 105 -2,-0.4 59,-1.1 57,-0.2 2,-0.2 0.856 76.9 44.6 -94.7 -43.4 26.9 12.9 31.9 30 30 A D S S- 0 0 76 56,-0.1 2,-0.5 57,-0.1 45,-0.1 -0.577 75.9-129.2-102.3 164.8 28.7 13.0 35.2 31 31 A T + 0 0 0 -2,-0.2 45,-2.3 54,-0.2 2,-0.4 -0.942 31.0 179.1-108.9 116.2 30.1 15.8 37.3 32 32 A V E +dE 76 84A 20 52,-1.1 52,-2.5 -2,-0.5 45,-0.2 -0.981 4.6 179.3-128.8 141.5 33.7 15.2 38.4 33 33 A L E -d 77 0A 1 43,-3.0 45,-1.2 -2,-0.4 47,-0.2 -0.568 30.8 -57.1-129.3-175.6 36.0 17.4 40.5 34 34 A E - 0 0 95 -2,-0.2 2,-1.6 43,-0.2 -1,-0.1 -0.356 63.0 -95.1 -67.0 137.9 39.3 18.3 42.2 35 35 A E + 0 0 116 43,-0.2 2,-0.3 45,-0.2 -1,-0.1 -0.406 68.7 146.2 -62.1 89.6 40.6 16.0 44.9 36 36 A M - 0 0 21 -2,-1.6 2,-0.8 -18,-0.0 -3,-0.1 -0.897 54.5-101.0-123.0 152.6 39.2 17.7 48.0 37 37 A S - 0 0 104 -2,-0.3 -2,-0.0 1,-0.0 0, 0.0 -0.682 36.0-159.4 -82.8 108.7 38.0 15.8 51.2 38 38 A L - 0 0 16 -2,-0.8 2,-0.4 2,-0.0 39,-0.0 -0.675 19.3-132.4 -89.7 128.7 34.3 15.4 51.4 39 39 A P S S+ 0 0 113 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.695 76.3 70.3 -69.6 124.7 32.5 14.8 54.7 40 40 A G S S- 0 0 60 -2,-0.4 2,-0.4 19,-0.1 19,-0.0 -0.864 85.8 -68.3 154.8 179.5 30.3 11.9 53.4 41 41 A R - 0 0 201 -2,-0.3 19,-0.7 2,-0.0 2,-0.3 -0.859 44.7-155.4-105.6 133.3 30.1 8.3 52.2 42 42 A W E -F 59 0A 128 -2,-0.4 17,-0.2 17,-0.1 16,-0.1 -0.761 14.7-155.2-115.8 164.5 31.6 7.1 49.0 43 43 A K E -F 58 0A 116 15,-1.9 15,-1.1 -2,-0.3 13,-0.0 -0.982 33.7-116.0-135.8 113.3 31.2 4.4 46.4 44 44 A P E +F 57 0A 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.381 45.0 167.4 -55.3 131.3 34.2 3.5 44.2 45 45 A K E -F 56 0A 95 11,-1.8 11,-2.0 -2,-0.0 2,-0.4 -0.862 23.7-132.0-139.2 163.4 33.5 4.3 40.6 46 46 A M E +F 55 0A 91 -2,-0.3 9,-0.2 9,-0.3 2,-0.1 -0.993 23.0 167.8-137.8 135.7 35.7 4.5 37.5 47 47 A I E -F 54 0A 60 7,-1.7 7,-0.8 -2,-0.4 2,-0.3 -0.332 14.3-156.4-117.9-165.5 36.1 7.0 34.6 48 48 A G + 0 0 41 5,-0.2 5,-0.2 -2,-0.1 2,-0.1 -0.995 19.7 165.3-171.4 168.9 38.7 7.4 31.9 49 49 A G S S- 0 0 42 -2,-0.3 -2,-0.0 3,-0.1 0, 0.0 -0.351 72.6 -8.2 165.0 112.9 40.5 9.7 29.4 50 50 A I S S+ 0 0 187 1,-0.2 -2,-0.0 -2,-0.1 0, 0.0 0.981 147.5 18.0 52.1 76.6 43.7 9.4 27.3 51 51 A G S S- 0 0 89 3,-0.0 2,-0.6 -3,-0.0 -1,-0.2 -0.338 109.5-150.3 122.4 -38.8 45.0 6.1 28.8 52 52 A G + 0 0 23 1,-0.1 2,-1.3 2,-0.0 -3,-0.1 -0.732 60.6 78.3 95.8-120.6 41.6 5.5 30.2 53 53 A F + 0 0 164 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.202 47.8 158.1 -46.2 76.7 40.8 3.7 33.3 54 54 A I E -F 47 0A 76 -2,-1.3 -7,-1.7 -7,-0.8 2,-0.5 -0.768 40.4-122.3 -96.4 138.2 41.4 6.0 36.2 55 55 A K E -F 46 0A 152 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.770 31.7-171.5 -87.4 120.3 39.6 5.2 39.5 56 56 A V E -F 45 0A 8 -11,-2.0 -11,-1.8 -2,-0.5 2,-0.4 -0.552 22.1-124.5-111.5 177.8 37.3 7.9 41.0 57 57 A R E -FG 44 77A 37 20,-3.0 20,-0.8 -13,-0.2 18,-0.1 -0.732 23.5-149.1-126.2 85.1 35.4 8.3 44.2 58 58 A Q E -FG 43 76A 26 -15,-1.1 -15,-1.9 -2,-0.4 2,-0.3 -0.212 9.0-165.4 -58.0 129.5 31.7 8.9 43.9 59 59 A Y E -FG 42 75A 6 16,-2.3 16,-1.1 -17,-0.2 -17,-0.1 -0.858 9.9-147.5-112.2 146.6 29.8 11.1 46.5 60 60 A D S S+ 0 0 88 -19,-0.7 -1,-0.1 -2,-0.3 -18,-0.1 0.868 71.5 9.8 -99.7 -41.0 26.0 11.0 46.7 61 61 A Q S S+ 0 0 158 11,-0.1 13,-0.2 12,-0.1 2,-0.1 0.114 75.7 163.5-130.8 40.0 23.9 13.9 47.7 62 62 A I - 0 0 28 10,-0.2 2,-1.2 11,-0.2 11,-0.6 -0.322 36.4-133.2 -62.9 125.7 26.5 16.7 47.7 63 63 A L E - H 0 72A 82 9,-0.2 -47,-0.4 -2,-0.1 2,-0.3 -0.650 25.5-171.7 -81.2 90.6 25.2 20.3 47.7 64 64 A I E - H 0 71A 1 7,-1.3 7,-0.7 -2,-1.2 2,-0.6 -0.640 11.5-151.1 -84.5 133.2 27.2 22.1 45.0 65 65 A E E -BH 14 70A 28 -51,-3.6 -51,-1.0 -2,-0.3 2,-0.5 -0.940 20.4-177.1-108.8 114.4 26.7 25.9 44.9 66 66 A I E > -BH 13 69A 2 3,-2.2 3,-2.4 -2,-0.6 -53,-0.2 -0.961 59.1 -25.0-121.1 122.3 27.3 27.2 41.4 67 67 A C T 3 S- 0 0 54 -55,-1.6 -1,-0.1 -2,-0.5 -54,-0.1 0.810 128.5 -44.8 47.6 39.6 27.2 30.7 40.1 68 68 A G T 3 S+ 0 0 61 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.103 116.1 116.1 97.3 -18.1 24.9 31.8 42.9 69 69 A H E < -H 66 0A 78 -3,-2.4 -3,-2.2 2,-0.0 -1,-0.2 -0.700 58.4-141.8 -92.4 122.1 22.6 28.8 42.6 70 70 A K E +H 65 0A 142 -2,-0.6 2,-0.2 -5,-0.2 -5,-0.2 -0.506 33.3 160.7 -71.6 151.9 22.3 26.2 45.3 71 71 A A E -H 64 0A 8 -7,-0.7 -7,-1.3 -2,-0.1 2,-0.2 -0.797 20.9-161.9-172.3 126.7 22.0 22.6 43.9 72 72 A I E +H 63 0A 78 -9,-0.3 -9,-0.2 -2,-0.2 2,-0.2 -0.658 36.1 105.2-108.5 173.1 22.5 19.2 45.4 73 73 A G S S- 0 0 22 -11,-0.6 -9,-0.2 -2,-0.2 -11,-0.2 -0.736 72.1 -35.5 140.0 175.8 23.1 15.9 43.6 74 74 A T - 0 0 36 -2,-0.2 2,-0.3 -13,-0.2 -14,-0.2 -0.242 47.3-175.2 -68.2 151.8 26.1 13.6 43.0 75 75 A V E - G 0 59A 0 -16,-1.1 -16,-2.3 -18,-0.1 2,-0.4 -0.948 15.5-141.8-140.7 141.9 29.6 14.9 42.5 76 76 A L E -dG 32 58A 0 -45,-2.3 -43,-3.0 -2,-0.3 2,-0.3 -0.946 13.9-157.9-116.2 137.7 32.6 12.6 41.6 77 77 A V E +dG 33 57A 1 -20,-0.8 -20,-3.0 -2,-0.4 -43,-0.2 -0.851 32.0 97.2-120.3 146.7 36.1 13.0 43.0 78 78 A G S S- 0 0 5 -45,-1.2 2,-1.6 -2,-0.3 -43,-0.2 -0.953 77.6 -34.0 163.5 175.8 39.6 11.9 41.8 79 79 A P S S+ 0 0 98 0, 0.0 -45,-0.1 0, 0.0 3,-0.1 -0.415 74.5 147.9 -63.4 89.9 42.7 12.9 39.9 80 80 A T - 0 0 43 -2,-1.6 -45,-0.2 -47,-0.2 3,-0.1 -0.851 48.8-142.0-117.3 157.4 41.2 15.1 37.2 81 81 A P S S+ 0 0 126 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.930 86.5 32.5 -80.3 -47.2 42.9 18.1 35.6 82 82 A V S S- 0 0 43 -3,-0.1 -50,-0.1 -49,-0.1 2,-0.1 -0.882 75.3-123.5-122.6 140.2 39.6 20.0 35.5 83 83 A N - 0 0 3 -62,-0.5 -60,-1.5 -2,-0.4 2,-0.4 -0.499 38.7-168.6 -67.8 134.4 36.5 20.4 37.5 84 84 A I E -cE 23 32A 31 -52,-2.5 -52,-1.1 -62,-0.2 2,-1.0 -0.993 18.5-145.8-134.4 128.3 33.6 19.6 35.0 85 85 A I E -c 24 0A 1 -62,-2.8 -60,-1.0 -2,-0.4 -57,-0.2 -0.766 25.0-160.4 -96.4 98.7 29.9 20.2 35.5 86 86 A G > - 0 0 0 -2,-1.0 4,-1.6 -62,-0.1 3,-0.5 0.162 37.4 -86.2 -61.7-171.8 28.0 17.5 33.8 87 87 A R H > S+ 0 0 90 -59,-1.9 4,-3.0 1,-0.2 5,-0.3 0.934 118.2 73.4 -57.1 -56.9 24.4 17.3 32.7 88 88 A N H 4 S+ 0 0 44 -59,-1.1 4,-0.5 1,-0.3 -1,-0.2 0.689 108.3 31.6 -31.0 -43.0 23.3 16.2 36.1 89 89 A L H >> S+ 0 0 2 -3,-0.5 3,-1.0 2,-0.2 4,-0.9 0.892 115.5 51.5 -90.2 -51.8 23.9 19.6 37.5 90 90 A L H ><>S+ 0 0 13 -4,-1.6 3,-1.2 1,-0.3 5,-1.0 0.923 108.1 60.8 -53.9 -38.4 23.1 22.1 34.6 91 91 A T T 3<5S+ 0 0 82 -4,-3.0 3,-0.4 1,-0.3 -1,-0.3 0.786 109.1 40.9 -45.6 -50.4 19.9 20.0 34.5 92 92 A Q T <45S+ 0 0 128 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.330 104.2 61.1 -87.8 -10.5 19.2 21.1 38.1 93 93 A I T <<5S- 0 0 43 -3,-1.2 -1,-0.2 -4,-0.9 -2,-0.2 0.352 117.4-109.2-100.9 8.5 20.2 24.8 37.9 94 94 A G T 5 + 0 0 53 -3,-0.4 -3,-0.2 -4,-0.3 -2,-0.1 0.213 59.7 173.7 84.7 -9.1 17.5 25.1 35.3 95 95 A C < + 0 0 56 -5,-1.0 2,-0.3 -6,-0.2 -1,-0.2 0.079 6.1 177.1 -35.9 128.5 20.2 25.5 32.7 96 96 A T - 0 0 105 2,-0.0 2,-0.5 0, 0.0 -1,-0.1 -0.913 27.3-120.1-134.9 158.7 19.2 25.7 29.0 97 97 A L - 0 0 103 -2,-0.3 2,-0.5 2,-0.0 -2,-0.0 -0.930 27.9-162.0-112.9 122.0 20.9 26.2 25.6 98 98 A N 0 0 138 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.813 360.0 360.0-111.5 90.0 19.9 29.1 23.4 99 99 A F 0 0 254 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.907 360.0 360.0-130.6 360.0 20.4 29.8 19.7