==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-OCT-11 3U71 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.NAICKER,S.FANUCCHI,I.A.ACHILONU,M.A.FERNANDES,H.W.DIRR,Y.S . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6855.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 66 66.7 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 . 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 . 18 18.2 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 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 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 0 136 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 158.5 3.9 11.3 -7.1 2 2 A Q - 0 0 188 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.987 360.0-152.5-110.3 123.3 3.5 11.0 -3.3 3 3 A I - 0 0 68 -2,-0.5 2,-0.2 6,-0.0 0, 0.0 -0.882 1.3-146.8-108.8 128.8 0.1 9.5 -2.6 4 4 A T > - 0 0 77 -2,-0.5 3,-0.5 1,-0.1 -2,-0.0 -0.630 9.6-139.9 -90.3 149.6 -1.8 10.1 0.6 5 5 A L T 3 S+ 0 0 120 -2,-0.2 -1,-0.1 1,-0.2 3,-0.0 0.014 76.1 100.6-109.4 33.4 -4.0 7.4 2.1 6 6 A W T 3 S+ 0 0 233 2,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.866 91.5 34.6 -74.6 -44.5 -6.9 9.5 3.2 7 7 A K S < S- 0 0 172 -3,-0.5 0, 0.0 1,-0.1 0, 0.0 -0.707 109.6 -82.2-103.5 162.4 -8.8 8.3 0.1 8 8 A R - 0 0 196 -2,-0.3 2,-3.1 1,-0.1 -2,-0.1 -0.480 50.0-115.9 -56.9 126.9 -8.6 4.9 -1.6 9 9 A P + 0 0 25 0, 0.0 15,-2.2 0, 0.0 2,-0.6 -0.320 53.8 164.4 -69.4 68.0 -5.4 5.2 -3.8 10 10 A L E +A 23 0A 66 -2,-3.1 2,-0.3 13,-0.2 13,-0.2 -0.779 10.7 177.5 -91.6 122.8 -7.4 4.9 -7.1 11 11 A V E -A 22 0A 14 11,-2.5 11,-2.7 -2,-0.6 2,-0.4 -0.870 33.5-105.9-124.3 157.1 -5.4 5.9 -10.1 12 12 A S E -A 21 0A 78 -2,-0.3 55,-0.8 9,-0.2 2,-0.4 -0.697 40.1-166.2 -78.8 131.6 -5.8 6.1 -13.8 13 13 A I E -AB 20 66A 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.6 -0.945 19.3-147.0-126.2 142.3 -3.9 3.3 -15.7 14 14 A K E +AB 19 65A 102 51,-2.3 51,-2.0 -2,-0.4 2,-0.4 -0.940 35.5 151.8-109.2 109.4 -3.0 2.7 -19.3 15 15 A V E > -AB 18 64A 0 3,-1.7 3,-1.9 -2,-0.6 49,-0.2 -0.994 64.4 -11.5-140.9 127.9 -2.9 -1.0 -20.2 16 16 A G T 3 S- 0 0 36 47,-0.7 21,-0.2 -2,-0.4 3,-0.1 0.742 123.8 -54.3 57.1 33.2 -3.5 -2.7 -23.5 17 17 A G T 3 S+ 0 0 80 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.446 118.8 102.3 83.3 -0.3 -4.9 0.4 -25.3 18 18 A Q E < -A 15 0A 89 -3,-1.9 -3,-1.7 19,-0.0 2,-0.5 -0.776 65.3-140.8-107.5 155.2 -7.5 1.0 -22.7 19 19 A I E +A 14 0A 110 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.989 35.4 166.3-114.1 115.2 -7.6 3.5 -19.9 20 20 A K E -A 13 0A 59 -7,-2.1 -7,-2.5 -2,-0.5 2,-0.4 -0.594 35.6-113.6-116.2 177.7 -9.0 1.9 -16.8 21 21 A E E +A 12 0A 121 -9,-0.2 62,-0.6 -2,-0.2 2,-0.3 -0.983 39.3 173.1-120.0 131.6 -9.1 2.8 -13.1 22 22 A A E -Ac 11 83A 0 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.4 -0.952 28.7-114.5-143.9 154.4 -7.2 0.6 -10.6 23 23 A L E -Ac 10 84A 26 60,-3.9 62,-3.4 -2,-0.3 2,-1.0 -0.737 18.7-132.8 -99.4 132.1 -6.2 0.5 -6.9 24 24 A L E + c 0 85A 32 -15,-2.2 2,-0.6 -2,-0.4 62,-0.2 -0.717 38.2 178.6 -76.8 104.2 -2.7 0.7 -5.6 25 25 A D > + 0 0 49 60,-2.2 3,-1.5 -2,-1.0 62,-0.3 -0.860 27.1 178.8-123.2 98.6 -2.8 -2.2 -3.2 26 26 A T T 3 S+ 0 0 74 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.703 84.5 66.7 -73.1 -14.9 0.3 -3.2 -1.2 27 27 A G T 3 S+ 0 0 66 59,-0.1 2,-0.4 60,-0.0 -1,-0.3 0.639 88.8 82.2 -75.5 -16.9 -1.8 -6.0 0.4 28 28 A A < - 0 0 22 -3,-1.5 59,-2.9 57,-0.2 60,-0.1 -0.760 60.7-162.2 -96.4 132.8 -2.0 -7.8 -3.0 29 29 A D S S+ 0 0 95 -2,-0.4 59,-1.7 57,-0.2 -1,-0.1 0.953 75.3 33.9 -74.2 -47.3 0.8 -10.0 -4.3 30 30 A D S S- 0 0 55 57,-0.2 2,-0.6 56,-0.1 56,-0.2 -0.397 81.9-107.5-109.8 172.5 -0.3 -9.9 -7.9 31 31 A T - 0 0 0 43,-0.4 45,-2.8 54,-0.2 2,-0.5 -0.901 34.0-179.9-110.2 115.1 -2.0 -7.6 -10.5 32 32 A V E +dE 76 84A 17 52,-0.7 52,-2.8 -2,-0.6 2,-0.3 -0.959 1.2 179.6-120.9 127.7 -5.6 -8.4 -11.5 33 33 A L E -d 77 0A 2 43,-2.0 45,-1.9 -2,-0.5 3,-0.2 -0.820 32.2-105.4-120.6 153.6 -7.7 -6.4 -13.9 34 34 A E S S- 0 0 79 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.174 74.5 -42.2 -67.3 175.2 -11.2 -6.9 -15.2 35 35 A E S S+ 0 0 107 42,-0.1 2,-0.3 45,-0.0 -1,-0.2 -0.106 76.5 155.9 -49.0 125.7 -11.7 -8.3 -18.6 36 36 A I - 0 0 9 -3,-0.2 2,-1.2 2,-0.0 -20,-0.1 -0.986 45.9-113.7-150.6 152.3 -9.3 -6.7 -21.1 37 37 A N + 0 0 143 -2,-0.3 -2,-0.0 -21,-0.2 -19,-0.0 -0.646 43.3 174.8 -97.3 85.6 -7.8 -7.7 -24.5 38 38 A L - 0 0 16 -2,-1.2 -2,-0.0 1,-0.1 24,-0.0 -0.531 29.8-109.5 -91.2 152.8 -4.2 -8.2 -23.9 39 39 A P S S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.262 70.4 29.2 -69.6 158.5 -1.5 -9.4 -26.4 40 40 A G S S- 0 0 68 19,-0.1 2,-0.3 2,-0.0 19,-0.0 -0.226 90.8 -46.6 97.0-177.1 0.2 -12.8 -26.1 41 41 A K - 0 0 199 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.719 52.5-157.3 -94.1 148.3 -0.3 -16.3 -24.8 42 42 A W E -F 59 0A 114 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.938 6.5-143.8-129.6 150.9 -1.8 -16.6 -21.4 43 43 A K E -F 58 0A 116 15,-2.2 15,-3.1 -2,-0.3 2,-0.4 -0.828 28.1-110.2-107.1 149.5 -1.6 -19.5 -18.9 44 44 A P E -F 57 0A 75 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.714 41.5-177.0 -83.4 133.3 -4.4 -20.4 -16.6 45 45 A K E -F 56 0A 72 11,-1.9 11,-2.5 -2,-0.4 2,-0.5 -0.943 23.4-133.5-129.0 146.0 -3.8 -19.6 -13.0 46 46 A M E +F 55 0A 89 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.902 30.3 170.9 -93.9 124.2 -5.7 -20.0 -9.7 47 47 A I E +F 54 0A 36 7,-2.4 7,-3.2 -2,-0.5 2,-0.5 -0.777 44.1 49.2-121.9 178.8 -5.8 -17.1 -7.3 48 48 A G E +F 53 0A 61 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.880 44.5 179.0 93.4-127.5 -7.8 -16.5 -4.2 49 49 A G + 0 0 38 3,-1.7 2,-0.8 -2,-0.5 4,-0.2 -0.332 57.5 90.9 116.7 -47.0 -7.4 -19.4 -1.7 50 50 A I S S- 0 0 174 1,-0.2 -1,-0.1 2,-0.1 0, 0.0 -0.724 110.0 -8.3 -92.3 108.3 -9.6 -17.8 1.0 51 51 A G S S- 0 0 92 -2,-0.8 -1,-0.2 -3,-0.1 2,-0.2 0.238 136.7 -37.1 93.4 -12.8 -13.3 -18.8 0.6 52 52 A G S S- 0 0 41 -3,-0.1 -3,-1.7 2,-0.0 2,-0.3 -0.691 72.5 -81.3 142.2 168.1 -12.5 -20.4 -2.7 53 53 A F E -F 48 0A 135 -5,-0.2 2,-0.5 -2,-0.2 -5,-0.2 -0.689 26.0-148.8 -99.7 154.8 -10.3 -20.0 -5.9 54 54 A I E -F 47 0A 78 -7,-3.2 -7,-2.4 -2,-0.3 2,-0.6 -0.991 17.0-134.1-125.1 124.7 -10.9 -17.7 -8.9 55 55 A K E +F 46 0A 137 -2,-0.5 -9,-0.2 -9,-0.2 2,-0.2 -0.693 34.8 171.3 -80.3 117.4 -9.6 -18.9 -12.3 56 56 A V E -F 45 0A 4 -11,-2.5 -11,-1.9 -2,-0.6 2,-0.6 -0.636 35.6-107.5-120.1 178.6 -7.8 -16.0 -14.1 57 57 A R E -FG 44 77A 59 20,-1.9 20,-2.3 -13,-0.2 2,-0.6 -0.929 27.9-148.6-114.0 111.9 -5.7 -15.6 -17.2 58 58 A Q E -FG 43 76A 22 -15,-3.1 -15,-2.2 -2,-0.6 2,-0.4 -0.700 17.9-179.1 -85.3 116.5 -2.0 -15.0 -16.6 59 59 A Y E -FG 42 75A 9 16,-2.8 16,-2.3 -2,-0.6 3,-0.3 -0.889 16.9-136.5-111.8 143.7 -0.3 -12.8 -19.2 60 60 A D E + 0 0 77 -19,-0.6 14,-0.2 -2,-0.4 13,-0.1 -0.664 66.8 4.5-107.1 157.9 3.3 -12.0 -19.0 61 61 A Q E S+ 0 0 158 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.842 76.4 165.9 44.7 54.9 5.4 -8.9 -19.5 62 62 A I E - G 0 73A 10 11,-3.1 11,-3.3 -3,-0.3 2,-0.5 -0.739 30.9-130.7 -98.7 144.0 2.5 -6.6 -20.1 63 63 A L E + G 0 72A 93 -2,-0.3 -47,-0.7 9,-0.2 2,-0.3 -0.861 27.6 172.5-103.5 127.1 3.1 -2.8 -19.9 64 64 A I E -BG 15 71A 0 7,-2.0 7,-2.3 -2,-0.5 2,-0.4 -0.942 17.9-148.3-123.3 151.3 0.9 -0.6 -17.9 65 65 A E E -BG 14 70A 56 -51,-2.0 -51,-2.3 -2,-0.3 2,-0.4 -0.972 13.2-175.5-122.6 140.3 1.5 3.1 -17.3 66 66 A I E > -BG 13 69A 10 3,-2.8 3,-2.9 -2,-0.4 -53,-0.1 -0.996 67.0 -22.1-136.1 131.4 0.6 5.0 -14.1 67 67 A C T 3 S- 0 0 78 -55,-0.8 3,-0.1 -2,-0.4 -54,-0.1 0.811 128.6 -46.3 36.1 43.3 0.9 8.7 -13.5 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.145 117.1 107.7 100.7 -19.1 3.6 9.0 -16.1 69 69 A K E < - G 0 66A 114 -3,-2.9 -3,-2.8 24,-0.0 2,-0.3 -0.791 57.8-142.6-105.0 132.9 5.7 6.1 -15.1 70 70 A K E - G 0 65A 137 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.673 16.3-174.1 -94.7 146.8 5.8 2.8 -17.2 71 71 A A E - G 0 64A 4 -7,-2.3 -7,-2.0 -2,-0.3 2,-0.5 -0.998 16.3-151.1-138.5 141.3 6.0 -0.8 -15.8 72 72 A I E + G 0 63A 90 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.945 41.8 128.0-109.9 115.0 6.4 -4.3 -17.4 73 73 A G E - G 0 62A 9 -11,-3.3 -11,-3.1 -2,-0.5 2,-0.3 -0.956 59.3 -72.2-154.1 177.3 4.8 -7.1 -15.4 74 74 A T E - 0 0 46 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.583 44.7-169.3 -71.0 132.9 2.6 -10.1 -15.2 75 75 A V E - G 0 59A 0 -16,-2.3 -16,-2.8 -2,-0.3 2,-0.4 -0.999 9.5-154.1-130.5 130.8 -1.1 -9.3 -15.4 76 76 A L E -dG 32 58A 2 -45,-2.8 -43,-2.0 -2,-0.4 2,-0.5 -0.877 10.0-153.4-105.8 131.4 -3.9 -11.7 -14.6 77 77 A V E +dG 33 57A 1 -20,-2.3 -20,-1.9 -2,-0.4 -43,-0.2 -0.918 39.3 104.7-112.9 123.9 -7.3 -11.1 -16.3 78 78 A G S S- 0 0 2 -45,-1.9 2,-0.5 -2,-0.5 -22,-0.1 -0.945 75.2 -44.7-176.9 177.0 -10.5 -12.2 -14.7 79 79 A P + 0 0 101 0, 0.0 -45,-0.1 0, 0.0 3,-0.0 -0.416 63.1 165.1 -62.8 105.1 -13.7 -11.1 -12.8 80 80 A T - 0 0 27 -2,-0.5 -46,-0.1 1,-0.1 -45,-0.0 -0.997 41.8-136.5-132.4 128.2 -12.5 -8.7 -10.1 81 81 A P S S+ 0 0 138 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.743 95.1 5.9 -50.9 -33.7 -14.7 -6.3 -8.1 82 82 A V S S- 0 0 64 -50,-0.1 2,-0.5 -59,-0.0 -60,-0.1 -0.972 90.7 -98.6-150.3 148.8 -12.0 -3.6 -8.5 83 83 A N E -c 22 0A 5 -62,-0.6 -60,-3.9 -2,-0.3 2,-0.5 -0.649 40.3-151.6 -76.8 125.7 -8.8 -3.5 -10.5 84 84 A I E -cE 23 32A 20 -52,-2.8 2,-0.8 -2,-0.5 -52,-0.7 -0.835 19.6-167.5-104.4 126.7 -5.8 -4.3 -8.4 85 85 A I E -c 24 0A 0 -62,-3.4 -60,-2.2 -2,-0.5 -54,-0.2 -0.902 31.5-178.7-100.8 97.7 -2.2 -3.0 -9.0 86 86 A G >> - 0 0 0 -2,-0.8 4,-2.2 -56,-0.2 3,-1.3 -0.135 42.6 -73.6 -90.5-165.8 -0.4 -5.3 -6.5 87 87 A R H 3> S+ 0 0 113 -59,-2.9 4,-2.7 -62,-0.3 5,-0.3 0.783 120.0 67.6 -69.2 -29.7 3.2 -5.6 -5.5 88 88 A N H 34 S+ 0 0 34 -59,-1.7 4,-0.4 1,-0.2 -1,-0.3 0.891 117.5 30.0 -53.1 -34.8 4.6 -7.3 -8.7 89 89 A M H <> S+ 0 0 0 -3,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.723 112.6 63.2 -98.8 -27.2 3.7 -4.0 -10.4 90 90 A L H <>S+ 0 0 9 -4,-2.2 5,-1.9 1,-0.2 3,-0.4 0.979 104.1 49.0 -62.9 -46.9 4.2 -1.7 -7.5 91 91 A T T ><5S+ 0 0 84 -4,-2.7 3,-0.9 1,-0.2 -1,-0.2 0.819 107.3 57.0 -56.7 -33.6 7.9 -2.7 -7.3 92 92 A Q T 345S+ 0 0 102 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.889 102.2 53.8 -68.4 -37.4 8.2 -2.0 -11.1 93 93 A L T 3<5S- 0 0 26 -4,-1.8 -1,-0.2 -3,-0.4 -2,-0.2 0.486 119.8-110.7 -72.4 -0.6 6.9 1.6 -10.7 94 94 A G T < 5 + 0 0 58 -3,-0.9 2,-0.3 -4,-0.3 -3,-0.2 0.817 61.1 171.9 72.2 33.7 9.7 2.1 -8.1 95 95 A C < + 0 0 58 -5,-1.9 2,-0.3 -6,-0.2 -1,-0.2 -0.597 12.4 174.5 -90.7 131.9 7.0 2.3 -5.5 96 96 A T - 0 0 99 -2,-0.3 2,-0.4 -3,-0.1 0, 0.0 -0.909 30.5-128.5-127.9 153.0 7.6 2.5 -1.8 97 97 A L - 0 0 110 -2,-0.3 2,-0.4 -71,-0.0 0, 0.0 -0.820 36.8-169.1 -88.5 145.0 5.5 2.9 1.3 98 98 A N 0 0 128 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.998 360.0 360.0-148.0 131.9 7.1 5.7 3.5 99 99 A F 0 0 269 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.165 360.0 360.0-158.0 360.0 6.6 7.1 7.0