==== 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 02-SEP-10 3OQA . COMPND 2 MOLECULE: HIV-1 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) . 6923.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 64 64.6 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 . 16 16.2 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 . 5 5.1 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 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 0 134 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 178.2 -4.1 11.6 -18.9 2 2 A Q - 0 0 171 2,-0.0 2,-0.6 0, 0.0 0, 0.0 -0.990 360.0-160.2-113.9 122.0 -3.6 11.3 -22.6 3 3 A I - 0 0 70 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.905 3.9-150.5-108.5 111.3 -0.1 9.8 -23.3 4 4 A T - 0 0 87 -2,-0.6 3,-0.4 1,-0.1 -2,-0.0 -0.444 14.6-132.3 -74.5 163.2 1.4 10.2 -26.8 5 5 A L S S+ 0 0 122 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.049 75.8 105.0-116.3 20.4 3.7 7.5 -28.0 6 6 A W S S+ 0 0 220 2,-0.1 2,-0.2 0, 0.0 -1,-0.2 0.862 91.6 33.2 -70.9 -32.2 6.7 9.4 -29.3 7 7 A Q S S- 0 0 157 -3,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.742 110.7 -80.0-112.7 167.1 8.6 8.4 -26.2 8 8 A R - 0 0 202 -2,-0.2 2,-2.4 1,-0.1 -2,-0.1 -0.457 48.0-118.0 -61.5 134.0 8.3 5.1 -24.2 9 9 A P + 0 0 24 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.424 49.4 166.4 -81.5 80.3 5.2 5.4 -22.0 10 10 A I E +A 23 0A 84 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.775 8.3 177.3 -95.0 129.6 6.9 5.1 -18.7 11 11 A V E -A 22 0A 11 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.857 32.2-102.6-129.2 163.9 4.9 6.0 -15.6 12 12 A T E -A 21 0A 68 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.752 36.6-174.9 -91.2 133.0 5.3 6.1 -11.8 13 13 A I E -AB 20 66A 0 7,-2.5 7,-3.3 -2,-0.4 2,-0.5 -0.924 17.1-146.2-121.9 148.4 3.7 3.3 -9.9 14 14 A K E +AB 19 65A 95 51,-2.4 51,-2.3 -2,-0.3 2,-0.3 -0.986 28.7 166.5-113.5 126.0 3.4 3.0 -6.2 15 15 A I E > -AB 18 64A 2 3,-2.9 3,-2.0 -2,-0.5 49,-0.1 -0.978 61.7 -11.8-146.5 135.4 3.5 -0.7 -5.1 16 16 A G T 3 S- 0 0 41 47,-0.6 21,-0.2 -2,-0.3 -1,-0.1 0.897 129.1 -51.5 40.6 53.0 4.1 -2.2 -1.6 17 17 A G T 3 S+ 0 0 86 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.498 119.1 104.4 67.2 8.0 5.2 1.1 -0.2 18 18 A Q E < -A 15 0A 74 -3,-2.0 -3,-2.9 2,-0.0 2,-0.4 -0.899 64.6-135.5-114.4 148.0 7.8 1.8 -2.9 19 19 A L E +A 14 0A 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.861 35.1 169.8 -94.8 140.7 7.5 4.2 -5.9 20 20 A K E -A 13 0A 26 -7,-3.3 -7,-2.5 -2,-0.4 2,-0.4 -0.895 33.9-118.2-143.3 170.7 8.7 2.7 -9.2 21 21 A E E +A 12 0A 115 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.927 35.6 174.2-109.3 136.7 8.8 3.4 -12.9 22 22 A A E -A 11 0A 2 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.4 -0.996 30.6-115.1-142.5 152.7 7.1 1.0 -15.2 23 23 A L E -Ac 10 84A 39 60,-2.5 62,-3.0 -2,-0.3 2,-1.0 -0.639 22.4-131.4 -81.5 129.4 6.3 0.8 -19.0 24 24 A L E - c 0 85A 25 -15,-2.6 2,-0.7 -2,-0.4 62,-0.1 -0.710 37.3-176.9 -80.1 106.1 2.6 0.9 -20.1 25 25 A N > + 0 0 50 60,-2.6 3,-1.9 -2,-1.0 62,-0.3 -0.828 26.6 179.1-120.6 98.2 2.8 -2.2 -22.4 26 26 A T T 3 S+ 0 0 69 -2,-0.7 -1,-0.1 1,-0.3 61,-0.1 0.665 84.6 64.7 -75.4 -10.8 -0.3 -3.1 -24.4 27 27 A G T 3 S+ 0 0 71 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.364 90.8 82.0 -88.4 5.0 1.6 -6.0 -26.0 28 28 A A < - 0 0 19 -3,-1.9 59,-3.0 57,-0.2 60,-0.2 -0.945 61.0-163.3-111.9 125.2 1.9 -7.6 -22.5 29 29 A D S S+ 0 0 95 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.871 75.8 34.4 -65.5 -41.4 -0.9 -9.6 -21.1 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.685 83.1-109.9-119.3 169.8 0.4 -9.5 -17.5 31 31 A T - 0 0 0 43,-0.5 45,-2.3 -2,-0.2 2,-0.4 -0.853 32.4-171.5-108.7 124.3 2.2 -7.1 -15.2 32 32 A V E -dE 76 84A 14 52,-1.7 52,-3.1 -2,-0.5 2,-0.3 -0.983 1.9-172.6-123.4 126.9 5.8 -8.0 -14.3 33 33 A L E -d 77 0A 0 43,-2.7 45,-2.0 -2,-0.4 2,-0.4 -0.929 15.8-137.7-127.0 147.3 7.8 -6.2 -11.8 34 34 A E S S- 0 0 64 -2,-0.3 49,-0.1 1,-0.2 43,-0.0 -0.820 75.3 -2.2-103.9 128.7 11.5 -6.4 -10.7 35 35 A E S S+ 0 0 146 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.965 80.5 132.3 55.3 82.5 12.6 -6.3 -7.1 36 36 A V - 0 0 9 -3,-0.2 2,-0.6 2,-0.0 -1,-0.2 -0.933 44.9-144.9-154.9 138.9 9.5 -5.8 -4.8 37 37 A N - 0 0 128 -2,-0.3 0, 0.0 -21,-0.2 0, 0.0 -0.966 23.8-169.7-114.2 108.5 8.8 -7.8 -1.7 38 38 A L - 0 0 10 -2,-0.6 -2,-0.0 2,-0.1 2,-0.0 -0.826 16.1-126.9-107.4 138.3 5.0 -8.2 -1.5 39 39 A P + 0 0 115 0, 0.0 2,-0.0 0, 0.0 -1,-0.0 -0.315 66.1 38.6 -79.1 166.6 3.2 -9.6 1.6 40 40 A G S S- 0 0 63 19,-0.0 2,-0.1 -2,-0.0 -2,-0.1 -0.225 94.8 -34.6 91.3-179.2 0.8 -12.5 1.5 41 41 A R - 0 0 219 -2,-0.0 19,-0.4 19,-0.0 2,-0.3 -0.433 52.2-177.6 -83.6 151.9 0.6 -15.8 -0.5 42 42 A W - 0 0 124 -2,-0.1 17,-0.2 17,-0.1 15,-0.1 -0.904 16.6-142.9-134.0 163.0 1.7 -16.3 -4.0 43 43 A K E -F 58 0A 117 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.946 31.4-106.1-118.4 152.2 1.8 -19.2 -6.5 44 44 A P E -F 57 0A 82 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.485 39.4-171.7 -66.6 142.3 4.6 -19.9 -9.0 45 45 A K E -F 56 0A 70 11,-2.3 11,-2.7 -2,-0.1 2,-0.5 -0.996 19.4-135.7-137.8 138.2 3.8 -19.0 -12.5 46 46 A L E +F 55 0A 102 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.794 31.2 171.2 -87.2 129.5 5.7 -19.7 -15.8 47 47 A I E +F 54 0A 30 7,-3.1 7,-3.0 -2,-0.5 2,-0.2 -0.810 45.8 34.3-128.0 176.2 5.9 -16.7 -18.2 48 48 A G E -F 53 0A 69 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.623 53.3-170.9 74.4-142.8 7.8 -16.1 -21.4 49 49 A G E > +F 52 0A 29 3,-1.6 2,-0.8 1,-0.4 3,-0.5 -0.070 51.3 106.3 139.3 -35.7 8.1 -19.4 -23.4 50 50 A I T 3 S- 0 0 177 1,-0.2 -1,-0.4 0, 0.0 0, 0.0 -0.697 102.4 -2.8 -70.7 109.6 10.6 -18.3 -26.1 51 51 A G T 3 S- 0 0 95 -2,-0.8 2,-0.2 -3,-0.1 -1,-0.2 0.266 140.6 -38.9 97.7 -7.3 13.9 -20.0 -25.2 52 52 A G E < S-F 49 0A 41 -3,-0.5 -3,-1.6 2,-0.0 2,-0.3 -0.757 78.9 -78.0 132.6 166.7 12.5 -21.4 -22.1 53 53 A F E -F 48 0A 132 -2,-0.2 2,-0.5 -5,-0.2 -5,-0.2 -0.687 31.1-135.9 -98.8 158.8 10.1 -20.2 -19.5 54 54 A V E -F 47 0A 63 -7,-3.0 -7,-3.1 -2,-0.3 2,-0.4 -0.974 18.1-138.4-113.1 129.1 10.8 -17.8 -16.6 55 55 A K E +F 46 0A 149 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.751 31.1 167.3 -87.7 134.8 9.3 -18.7 -13.2 56 56 A V E -F 45 0A 4 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.879 37.9-101.6-137.8 169.5 7.9 -15.8 -11.2 57 57 A R E -FG 44 77A 78 20,-2.9 20,-3.3 -2,-0.3 2,-0.6 -0.863 29.6-150.4 -97.7 129.6 5.7 -15.3 -8.2 58 58 A Q E -FG 43 76A 31 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.5 -0.872 14.9-179.2-101.0 113.0 2.0 -14.4 -8.8 59 59 A Y E - G 0 75A 8 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.954 14.9-153.0-110.3 129.8 0.3 -12.3 -6.2 60 60 A D E + 0 0 72 -2,-0.5 14,-0.1 -19,-0.4 13,-0.1 -0.546 66.8 20.8 -98.6 167.6 -3.4 -11.5 -6.8 61 61 A Q E S+ 0 0 156 1,-0.2 -1,-0.2 -2,-0.2 13,-0.2 0.818 80.1 171.1 42.9 47.4 -5.6 -8.6 -5.7 62 62 A V E - G 0 73A 12 11,-1.5 11,-2.4 -3,-0.3 2,-0.4 -0.736 34.0-124.8 -88.7 127.6 -2.6 -6.5 -5.1 63 63 A P E + G 0 72A 92 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.627 41.5 164.3 -65.9 125.0 -3.1 -2.7 -4.4 64 64 A I E -BG 15 71A 5 7,-1.9 7,-2.6 -2,-0.4 2,-0.6 -0.999 32.3-144.2-147.9 138.6 -1.2 -0.6 -6.8 65 65 A E E -BG 14 70A 37 -51,-2.3 -51,-2.4 -2,-0.3 2,-0.6 -0.935 17.3-172.6-105.0 120.2 -1.3 3.1 -7.8 66 66 A I E > S-BG 13 69A 1 3,-2.7 3,-1.6 -2,-0.6 -53,-0.2 -0.964 75.6 -25.9-115.4 112.7 -0.5 3.6 -11.5 67 67 A C T 3 S- 0 0 59 -55,-2.4 -1,-0.1 -2,-0.6 -54,-0.1 0.800 129.5 -45.5 58.7 31.6 -0.2 7.2 -12.3 68 68 A G T 3 S+ 0 0 53 1,-0.3 2,-0.6 -56,-0.2 -1,-0.3 0.569 111.9 118.4 87.0 8.0 -2.4 8.2 -9.4 69 69 A H E < - G 0 66A 90 -3,-1.6 -3,-2.7 2,-0.0 2,-0.6 -0.954 56.2-145.6-109.9 117.5 -5.1 5.6 -10.0 70 70 A K E + G 0 65A 168 -2,-0.6 2,-0.2 -5,-0.2 -5,-0.2 -0.760 35.0 156.7 -84.7 119.8 -5.5 3.1 -7.1 71 71 A V E - G 0 64A 19 -7,-2.6 -7,-1.9 -2,-0.6 2,-0.4 -0.728 37.6-126.5-136.6 174.5 -6.4 -0.2 -8.5 72 72 A I E + G 0 63A 94 -2,-0.2 2,-0.3 -9,-0.2 -11,-0.1 -1.000 42.2 137.4-132.3 132.8 -6.3 -3.9 -7.6 73 73 A G E - G 0 62A 10 -11,-2.4 -11,-1.5 -2,-0.4 2,-0.2 -0.984 54.4 -78.7-169.5 155.9 -4.7 -6.5 -9.8 74 74 A T E - 0 0 43 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.456 43.1-166.6 -59.3 123.8 -2.5 -9.5 -10.2 75 75 A V E - G 0 59A 0 -16,-2.7 -16,-2.7 -2,-0.2 2,-0.5 -0.956 9.7-149.2-114.6 135.6 1.2 -8.6 -10.1 76 76 A L E -dG 32 58A 2 -45,-2.3 -43,-2.7 -2,-0.4 2,-0.5 -0.914 16.3-157.8-104.1 131.9 3.9 -11.1 -11.2 77 77 A V E +dG 33 57A 4 -20,-3.3 -20,-2.9 -2,-0.5 -43,-0.2 -0.959 40.0 65.9-122.8 124.0 7.2 -10.7 -9.4 78 78 A G S S- 0 0 20 -45,-2.0 -22,-0.1 -2,-0.5 -2,-0.1 -0.962 81.7 -5.6 163.4-162.1 10.7 -11.8 -10.5 79 79 A P + 0 0 98 0, 0.0 -45,-0.1 0, 0.0 3,-0.0 -0.243 61.5 157.6 -64.2 126.3 13.5 -11.2 -13.1 80 80 A T - 0 0 35 1,-0.1 3,-0.1 -2,-0.0 -46,-0.1 -0.980 47.8-134.5-150.4 135.4 12.6 -8.7 -15.9 81 81 A P S S+ 0 0 144 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.755 99.1 2.5 -58.2 -24.4 14.7 -6.5 -18.3 82 82 A S S S- 0 0 59 -50,-0.1 2,-0.2 -3,-0.0 -50,-0.1 -0.951 86.7 -96.1-156.8 143.3 12.2 -3.7 -17.4 83 83 A N - 0 0 7 -2,-0.3 -60,-2.5 -62,-0.3 2,-0.5 -0.458 47.3-161.4 -53.7 125.6 9.1 -3.2 -15.1 84 84 A V E -cE 23 32A 19 -52,-3.1 -52,-1.7 -62,-0.2 2,-0.6 -0.968 21.4-156.8-127.4 124.1 6.0 -3.8 -17.2 85 85 A I E -c 24 0A 0 -62,-3.0 -60,-2.6 -2,-0.5 -57,-0.2 -0.882 30.1-160.9 -86.7 116.7 2.4 -2.7 -16.6 86 86 A G >> - 0 0 0 -2,-0.6 4,-1.8 -62,-0.1 3,-1.0 -0.307 34.2 -89.2 -98.0-176.0 0.4 -5.2 -18.7 87 87 A R H 3> S+ 0 0 119 -59,-3.0 4,-2.3 -62,-0.3 5,-0.2 0.829 119.1 69.9 -60.3 -33.2 -3.2 -5.1 -20.1 88 88 A N H 3> S+ 0 0 38 -59,-1.4 4,-0.7 1,-0.2 -1,-0.3 0.869 109.9 32.6 -56.1 -37.5 -4.5 -6.7 -17.0 89 89 A L H <> S+ 0 0 0 -3,-1.0 4,-1.4 2,-0.2 -1,-0.2 0.767 111.5 62.9 -89.3 -29.2 -3.8 -3.5 -15.0 90 90 A M H X>S+ 0 0 9 -4,-1.8 5,-2.9 1,-0.2 4,-0.5 0.854 102.2 53.0 -62.4 -33.1 -4.5 -1.1 -17.9 91 91 A T H ><5S+ 0 0 88 -4,-2.3 3,-0.7 3,-0.2 -1,-0.2 0.897 104.9 54.7 -67.9 -39.5 -8.0 -2.3 -17.9 92 92 A Q H 3<5S+ 0 0 109 -4,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 109.6 46.0 -62.7 -34.6 -8.4 -1.6 -14.1 93 93 A I H 3<5S- 0 0 32 -4,-1.4 -1,-0.2 -3,-0.1 -2,-0.2 0.497 117.8-112.5 -86.0 -5.4 -7.3 2.0 -14.6 94 94 A G T <<5 + 0 0 58 -3,-0.7 2,-0.5 -4,-0.5 -3,-0.2 0.790 56.3 167.8 82.4 29.6 -9.6 2.4 -17.6 95 95 A C < + 0 0 57 -5,-2.9 2,-0.3 -6,-0.2 -1,-0.2 -0.645 6.2 174.3 -85.8 119.3 -6.8 2.8 -20.1 96 96 A T - 0 0 99 -2,-0.5 2,-0.4 2,-0.0 -5,-0.0 -0.827 33.2-117.1-114.1 164.1 -7.8 2.6 -23.7 97 97 A L - 0 0 118 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.883 38.8-170.5 -93.4 133.1 -6.0 3.1 -27.0 98 98 A N 0 0 127 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.982 360.0 360.0-134.6 133.1 -7.4 6.0 -29.1 99 99 A F 0 0 254 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.987 360.0 360.0-157.1 360.0 -7.0 7.4 -32.6