==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-NOV-10 3PJ6 . COMPND 2 MOLECULE: HIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR R.S.YEDIDI,G.PROTEASA,J.L.MARTINEZ-CAJAS,J.F.VICKREY,P.D.MAR . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 63.6 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 . 17 17.2 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 . 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 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 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,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 150.8 -3.9 11.8 -19.6 2 2 A Q - 0 0 169 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.953 360.0-158.8-108.9 136.4 -3.4 11.3 -23.3 3 3 A I - 0 0 73 -2,-0.4 2,-0.1 6,-0.0 0, 0.0 -0.980 4.3-149.3-123.3 112.1 0.0 9.8 -24.0 4 4 A T - 0 0 83 -2,-0.5 3,-0.3 1,-0.1 -2,-0.0 -0.425 13.9-132.9 -79.5 163.5 1.4 10.2 -27.5 5 5 A L S S+ 0 0 120 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.079 72.7 109.8-112.9 24.7 3.7 7.5 -28.7 6 6 A W S S+ 0 0 217 2,-0.1 2,-0.2 3,-0.0 -1,-0.2 0.865 90.2 29.4 -68.1 -37.3 6.6 9.5 -30.1 7 7 A Q S S- 0 0 155 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.703 112.1 -73.1-109.2 172.0 8.7 8.2 -27.2 8 8 A R - 0 0 212 -2,-0.2 2,-1.9 1,-0.1 -1,-0.1 -0.401 48.3-118.3 -58.8 135.9 8.5 5.0 -25.2 9 9 A P + 0 0 27 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.439 49.8 165.0 -82.4 69.2 5.4 5.2 -22.9 10 10 A V E -A 23 0A 77 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.698 11.5-179.8 -85.4 127.9 7.4 4.9 -19.6 11 11 A V E -A 22 0A 12 11,-2.9 11,-1.8 -2,-0.4 2,-0.6 -0.861 30.7-106.3-130.0 161.9 5.3 5.9 -16.5 12 12 A T E -A 21 0A 68 -2,-0.3 55,-1.9 9,-0.2 56,-0.3 -0.823 36.7-175.0 -93.5 123.3 5.7 6.2 -12.7 13 13 A I E -AB 20 66A 1 7,-2.8 7,-3.3 -2,-0.6 2,-0.5 -0.837 16.9-146.1-109.8 153.7 4.0 3.5 -10.7 14 14 A K E +AB 19 65A 101 51,-2.3 51,-1.9 -2,-0.3 2,-0.3 -0.995 28.3 162.4-119.2 121.6 3.8 3.2 -6.9 15 15 A I E > -AB 18 64A 3 3,-2.5 3,-1.1 -2,-0.5 49,-0.1 -0.953 65.5 -5.6-146.2 127.2 3.9 -0.3 -5.6 16 16 A G T 3 S- 0 0 48 47,-0.5 21,-0.1 -2,-0.3 -1,-0.1 0.933 127.7 -56.9 55.5 50.9 4.6 -1.5 -2.0 17 17 A G T 3 S+ 0 0 77 1,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.502 116.1 111.3 57.9 12.0 5.4 2.0 -0.9 18 18 A Q E < -A 15 0A 105 -3,-1.1 -3,-2.5 2,-0.0 2,-0.4 -0.932 65.4-133.6-116.0 135.1 8.2 2.4 -3.6 19 19 A L E +A 14 0A 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.756 37.0 170.6 -82.5 133.7 8.1 4.7 -6.6 20 20 A K E -A 13 0A 46 -7,-3.3 -7,-2.8 -2,-0.4 2,-0.3 -0.920 31.4-123.2-139.3 164.2 9.1 2.8 -9.8 21 21 A E E +A 12 0A 112 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.872 33.5 168.2-108.7 148.6 9.2 3.3 -13.6 22 22 A A E -A 11 0A 4 -11,-1.8 -11,-2.9 -2,-0.3 2,-0.4 -0.974 33.4-111.0-159.3 151.7 7.5 0.8 -15.9 23 23 A L E -Ac 10 84A 50 60,-1.8 62,-3.0 59,-0.3 2,-1.1 -0.755 23.0-128.6 -96.0 128.3 6.5 0.7 -19.7 24 24 A L E - c 0 85A 24 -15,-3.0 2,-0.7 -2,-0.4 62,-0.2 -0.677 39.3-175.5 -71.5 101.8 2.8 0.8 -20.7 25 25 A N > + 0 0 51 60,-3.0 3,-1.8 -2,-1.1 62,-0.4 -0.809 27.6 176.5-116.9 95.5 3.0 -2.3 -22.9 26 26 A T T 3 S+ 0 0 74 -2,-0.7 -1,-0.1 1,-0.3 61,-0.1 0.628 85.5 64.7 -66.6 -15.3 -0.1 -3.3 -25.0 27 27 A G T 3 S+ 0 0 67 59,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.500 91.4 81.4 -83.5 -1.6 1.9 -6.2 -26.5 28 28 A A < - 0 0 21 -3,-1.8 59,-2.7 57,-0.2 60,-0.2 -0.888 61.7-163.3-104.4 126.5 2.1 -7.7 -23.0 29 29 A D S S+ 0 0 98 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.903 76.9 32.2 -67.6 -37.6 -0.9 -9.7 -21.6 30 30 A D S S- 0 0 56 57,-0.2 2,-0.6 56,-0.2 57,-0.1 -0.665 82.7-108.4-123.4 171.8 0.4 -9.4 -18.0 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.896 32.9-171.7-107.4 115.7 2.2 -7.0 -15.7 32 32 A V E -dE 76 84A 17 52,-1.4 52,-3.2 -2,-0.6 2,-0.3 -0.927 1.4-172.0-111.2 132.0 5.8 -8.1 -14.8 33 33 A L E -d 77 0A 2 43,-2.9 45,-2.2 -2,-0.4 2,-0.6 -0.904 24.6-117.3-120.8 146.3 7.9 -6.4 -12.2 34 34 A E S S- 0 0 62 -2,-0.3 43,-0.1 1,-0.2 49,-0.0 -0.791 72.4 -34.7 -85.2 120.9 11.6 -6.9 -11.3 35 35 A E S S+ 0 0 137 -2,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.836 73.5 153.4 44.0 96.5 12.4 -8.1 -7.7 36 36 A V - 0 0 17 -3,-0.2 2,-1.9 2,-0.1 -1,-0.1 -0.932 45.5-126.4-154.3 136.3 10.0 -6.7 -5.0 37 37 A N - 0 0 147 -2,-0.3 -2,-0.0 -21,-0.1 40,-0.0 -0.483 36.3-179.4 -90.3 71.3 9.2 -8.2 -1.7 38 38 A L - 0 0 9 -2,-1.9 2,-0.1 1,-0.1 -2,-0.1 -0.466 25.2-118.0 -72.4 138.3 5.4 -8.2 -1.8 39 39 A P + 0 0 118 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.360 62.9 18.1 -77.1 156.3 3.7 -9.7 1.2 40 40 A G S S- 0 0 63 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.323 95.5 -16.8 98.5-165.4 1.4 -12.7 1.6 41 41 A R + 0 0 233 -2,-0.1 19,-0.3 19,-0.0 2,-0.3 -0.366 54.3 172.2 -81.5 158.0 0.7 -15.7 -0.5 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.923 21.6-136.8-151.5 158.0 1.5 -16.2 -4.2 43 43 A K E -F 58 0A 111 15,-1.4 15,-2.7 -2,-0.3 2,-0.1 -0.927 34.0 -95.7-120.0 154.9 1.4 -19.1 -6.6 44 44 A P E -F 57 0A 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.400 41.8-172.6 -65.6 145.8 4.1 -20.0 -9.2 45 45 A K E -F 56 0A 69 11,-1.8 11,-2.7 -2,-0.1 2,-0.4 -0.994 17.0-142.2-139.3 131.9 3.5 -18.7 -12.8 46 46 A L E +F 55 0A 98 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.795 26.5 173.3 -89.8 137.6 5.4 -19.4 -16.0 47 47 A I E +F 54 0A 32 7,-2.6 7,-3.0 -2,-0.4 2,-0.4 -0.904 49.1 29.6-133.2 168.7 6.0 -16.4 -18.4 48 48 A G E -F 53 0A 70 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.705 54.1-179.6 82.0-131.6 8.0 -16.1 -21.6 49 49 A G E > +F 52 0A 22 3,-2.2 3,-2.4 -2,-0.4 2,-0.9 -0.170 41.4 115.1 123.5 -42.1 8.2 -19.5 -23.3 50 50 A I T 3 S- 0 0 182 1,-0.3 -1,-0.3 0, 0.0 0, 0.0 -0.493 103.6 -3.5 -62.8 103.9 10.3 -18.7 -26.4 51 51 A G T 3 S- 0 0 91 -2,-0.9 -1,-0.3 -3,-0.1 2,-0.2 0.501 144.9 -38.9 86.5 7.8 13.4 -20.8 -25.8 52 52 A G E < S-F 49 0A 41 -3,-2.4 -3,-2.2 2,-0.0 2,-0.2 -0.539 75.8 -78.4 121.9 163.6 11.9 -21.8 -22.5 53 53 A F E -F 48 0A 129 -5,-0.2 2,-0.4 -4,-0.2 -5,-0.2 -0.613 25.4-137.2-101.2 159.5 9.8 -20.2 -19.7 54 54 A V E -F 47 0A 63 -7,-3.0 -7,-2.6 -2,-0.2 2,-0.5 -0.962 19.6-134.6-113.2 132.6 10.7 -18.0 -16.8 55 55 A K E +F 46 0A 159 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.765 34.3 163.5 -88.9 122.3 9.2 -18.7 -13.3 56 56 A V E -F 45 0A 4 -11,-2.7 -11,-1.8 -2,-0.5 2,-0.5 -0.713 38.8-100.7-125.4 179.6 7.8 -15.7 -11.5 57 57 A R E -FG 44 77A 67 20,-2.5 20,-2.9 -2,-0.2 2,-0.6 -0.945 26.0-144.8-110.7 129.1 5.5 -15.2 -8.5 58 58 A Q E -FG 43 76A 31 -15,-2.7 -15,-1.4 -2,-0.5 2,-0.5 -0.800 16.4-175.4 -92.7 120.6 1.9 -14.3 -9.1 59 59 A Y E - G 0 75A 11 16,-2.3 16,-2.4 -2,-0.6 3,-0.4 -0.987 13.8-148.0-117.7 125.5 0.4 -12.0 -6.5 60 60 A D E + 0 0 73 -2,-0.5 14,-0.2 -19,-0.3 13,-0.1 -0.478 67.5 11.6 -94.1 160.4 -3.4 -11.2 -6.8 61 61 A Q E S+ 0 0 146 1,-0.2 -1,-0.2 -2,-0.2 13,-0.2 0.825 78.3 171.5 41.4 47.5 -5.4 -8.1 -5.8 62 62 A V E - G 0 73A 16 11,-3.1 11,-2.9 -3,-0.4 2,-0.5 -0.669 34.6-123.7 -81.4 133.4 -2.3 -6.0 -5.3 63 63 A P E + G 0 72A 94 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.706 42.8 166.5 -76.5 125.1 -2.9 -2.3 -4.8 64 64 A I E -BG 15 71A 5 7,-2.5 7,-3.8 -2,-0.5 2,-0.4 -0.945 27.2-147.1-139.1 151.8 -0.9 -0.4 -7.4 65 65 A E E -BG 14 70A 46 -51,-1.9 -51,-2.3 -2,-0.3 2,-0.4 -0.995 11.6-176.2-125.2 132.0 -0.9 3.2 -8.6 66 66 A I E > S-BG 13 69A 2 3,-2.2 3,-2.5 -2,-0.4 -53,-0.2 -0.997 79.8 -14.6-132.6 119.4 -0.2 4.1 -12.2 67 67 A C T 3 S- 0 0 62 -55,-1.9 -1,-0.1 -2,-0.4 -54,-0.1 0.895 130.0 -54.2 44.5 49.8 -0.1 7.9 -13.0 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.555 109.9 131.9 62.9 7.3 -1.8 8.5 -9.7 69 69 A H E < - G 0 66A 88 -3,-2.5 -3,-2.2 1,-0.0 2,-0.7 -0.841 51.7-144.0 -89.9 118.6 -4.6 6.1 -10.8 70 70 A K E + G 0 65A 177 -2,-0.6 -5,-0.3 -5,-0.2 2,-0.2 -0.731 32.0 161.2 -88.7 114.4 -5.2 3.7 -7.9 71 71 A V E - G 0 64A 18 -7,-3.8 -7,-2.5 -2,-0.7 2,-0.4 -0.741 33.5-133.1-126.0 177.0 -6.0 0.2 -9.1 72 72 A I E + G 0 63A 97 -9,-0.2 2,-0.3 -2,-0.2 -11,-0.1 -0.999 44.4 122.2-132.2 126.3 -6.0 -3.4 -7.8 73 73 A G E - G 0 62A 11 -11,-2.9 -11,-3.1 -2,-0.4 2,-0.5 -0.986 56.9 -62.5-169.6-178.7 -4.5 -6.3 -9.7 74 74 A T E - 0 0 39 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.683 41.4-174.1 -82.2 121.6 -2.3 -9.2 -10.5 75 75 A V E - G 0 59A 0 -16,-2.4 -16,-2.3 -2,-0.5 2,-0.5 -0.962 15.2-147.7-114.8 131.9 1.4 -8.4 -10.5 76 76 A L E -dG 32 58A 2 -45,-2.7 -43,-2.9 -2,-0.4 2,-0.5 -0.906 19.6-158.3 -98.0 125.7 3.9 -11.1 -11.6 77 77 A V E +dG 33 57A 0 -20,-2.9 -20,-2.5 -2,-0.5 -43,-0.2 -0.959 44.2 63.1-117.4 126.3 7.3 -10.6 -9.6 78 78 A G S S- 0 0 14 -45,-2.2 -22,-0.1 -2,-0.5 -2,-0.1 -0.899 85.3 -2.6 164.4-154.7 10.7 -11.9 -10.6 79 79 A P + 0 0 85 0, 0.0 3,-0.1 0, 0.0 -46,-0.1 0.045 59.1 147.6 -60.8 150.1 13.2 -11.2 -13.6 80 80 A T - 0 0 30 1,-0.1 3,-0.3 -48,-0.0 -46,-0.1 -0.756 57.9-111.8 179.3 132.7 12.4 -8.9 -16.6 81 81 A P S S- 0 0 142 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.830 103.4 -23.6 -38.8 -46.4 14.5 -6.6 -19.0 82 82 A A S S- 0 0 56 -3,-0.1 -59,-0.3 -50,-0.1 -50,-0.1 -0.760 90.6 -68.9-168.4 130.7 12.5 -3.8 -17.2 83 83 A N - 0 0 6 -3,-0.3 -60,-1.8 -2,-0.2 2,-0.4 0.335 54.0-162.2 -5.1 124.4 9.2 -3.4 -15.3 84 84 A V E -cE 23 32A 20 -52,-3.2 -52,-1.4 -62,-0.2 2,-0.6 -0.986 15.9-148.7-136.2 121.5 6.3 -3.8 -17.7 85 85 A I E -c 24 0A 0 -62,-3.0 -60,-3.0 -2,-0.4 -57,-0.2 -0.822 28.2-160.8 -87.9 116.9 2.6 -2.7 -17.3 86 86 A G > - 0 0 0 -2,-0.6 4,-1.8 -62,-0.2 3,-0.5 -0.284 35.0 -92.0 -94.6 177.3 0.5 -5.2 -19.2 87 87 A R H > S+ 0 0 113 -59,-2.7 4,-1.9 -62,-0.4 5,-0.3 0.768 117.3 71.9 -59.5 -32.5 -3.1 -5.1 -20.6 88 88 A N H > S+ 0 0 37 -59,-1.4 4,-0.8 -60,-0.2 -1,-0.2 0.962 109.3 31.8 -50.2 -50.7 -4.4 -6.7 -17.3 89 89 A L H > S+ 0 0 0 -3,-0.5 4,-1.8 1,-0.2 -2,-0.2 0.822 111.2 65.2 -77.5 -32.2 -3.7 -3.3 -15.4 90 90 A M H <>S+ 0 0 10 -4,-1.8 5,-3.2 1,-0.2 -1,-0.2 0.853 101.3 49.9 -60.2 -34.5 -4.4 -1.0 -18.4 91 91 A T H ><5S+ 0 0 93 -4,-1.9 3,-1.2 3,-0.2 -1,-0.2 0.868 106.5 57.7 -68.8 -32.5 -8.0 -2.1 -18.4 92 92 A Q H 3<5S+ 0 0 112 -4,-0.8 -2,-0.2 1,-0.3 -1,-0.2 0.868 109.5 42.4 -66.6 -34.4 -8.2 -1.4 -14.7 93 93 A I T 3<5S- 0 0 31 -4,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.455 117.0-115.8 -86.7 5.6 -7.1 2.2 -15.2 94 94 A G T < 5 + 0 0 58 -3,-1.2 2,-0.6 1,-0.2 -3,-0.2 0.905 54.9 167.3 58.1 41.9 -9.5 2.4 -18.2 95 95 A C < + 0 0 51 -5,-3.2 2,-0.3 -6,-0.2 -1,-0.2 -0.793 8.8 178.6 -86.9 122.0 -6.6 3.0 -20.6 96 96 A T - 0 0 103 -2,-0.6 2,-0.4 -5,-0.0 -5,-0.0 -0.807 32.0-114.4-115.5 161.3 -7.6 2.6 -24.2 97 97 A L - 0 0 122 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.832 39.7-170.0 -84.0 137.3 -5.9 2.9 -27.7 98 98 A N 0 0 129 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.987 360.0 360.0-138.1 129.6 -7.3 5.8 -29.7 99 99 A F 0 0 259 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.954 360.0 360.0-146.4 360.0 -7.0 7.1 -33.3