==== 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 3OQ7 . 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) . 6984.0 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 . 30 30.3 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 . 1 1.0 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 15.2 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 . 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 2 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 0 128 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 167.8 -11.5 -4.0 7.1 2 2 A Q - 0 0 182 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.980 360.0-163.7-109.2 125.3 -11.3 -3.4 3.3 3 3 A I - 0 0 74 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.940 4.1-153.7-117.2 117.0 -9.7 -0.0 2.5 4 4 A T - 0 0 89 -2,-0.5 3,-0.3 1,-0.1 -2,-0.0 -0.395 16.9-129.8 -85.8 168.3 -10.1 1.4 -1.0 5 5 A L S S+ 0 0 120 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.143 74.9 107.6-115.9 22.4 -7.5 3.8 -2.2 6 6 A W S S+ 0 0 227 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.798 92.5 29.6 -67.7 -28.4 -9.5 6.8 -3.5 7 7 A Q S S- 0 0 171 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.774 112.3 -74.0-119.5 169.3 -8.3 8.7 -0.4 8 8 A R - 0 0 200 -2,-0.3 2,-2.2 1,-0.1 -2,-0.1 -0.459 47.6-119.4 -64.3 132.1 -5.1 8.4 1.6 9 9 A P + 0 0 26 0, 0.0 15,-3.0 0, 0.0 2,-0.5 -0.477 49.5 166.6 -75.8 73.7 -5.3 5.2 3.7 10 10 A I E -A 23 0A 89 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.783 9.8-178.6 -93.2 127.7 -5.0 7.0 7.1 11 11 A V E -A 22 0A 12 11,-3.0 11,-2.4 -2,-0.5 2,-0.3 -0.867 29.5-105.8-125.6 158.5 -5.8 4.9 10.1 12 12 A T E -A 21 0A 74 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.653 38.5-175.1 -80.3 135.8 -6.0 5.3 13.9 13 13 A I E -AB 20 66A 2 7,-2.7 7,-2.5 -2,-0.3 2,-0.5 -0.928 20.7-145.1-126.9 155.5 -3.2 3.8 16.0 14 14 A K E +AB 19 65A 93 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.991 33.4 155.2-119.6 118.7 -2.6 3.4 19.7 15 15 A I E > -AB 18 64A 2 3,-2.2 3,-1.9 -2,-0.5 22,-0.2 -0.991 62.9 -1.8-145.5 137.3 1.1 3.6 20.6 16 16 A G T 3 S- 0 0 36 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.789 128.4 -57.3 56.0 32.7 2.9 4.6 23.9 17 17 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 19,-0.1 -1,-0.3 0.517 116.6 107.4 75.8 9.2 -0.5 5.3 25.5 18 18 A Q E < -A 15 0A 71 -3,-1.9 -3,-2.2 19,-0.1 2,-0.4 -0.882 67.5-128.5-118.6 147.6 -1.5 7.9 22.9 19 19 A L E +A 14 0A 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.790 41.8 160.9 -85.2 138.2 -4.0 7.9 20.0 20 20 A K E -A 13 0A 29 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.4 -0.884 33.3-123.1-145.0 174.2 -2.4 8.9 16.8 21 21 A E E +A 12 0A 122 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.971 28.5 176.0-125.7 145.7 -3.0 8.7 13.0 22 22 A A E -A 11 0A 3 -11,-2.4 -11,-3.0 -2,-0.4 2,-0.5 -0.984 30.5-110.2-149.7 159.1 -0.7 7.2 10.4 23 23 A L E -Ac 10 84A 36 60,-2.8 62,-3.2 -2,-0.3 2,-0.9 -0.761 25.4-130.7 -93.7 123.3 -0.6 6.4 6.7 24 24 A L E - c 0 85A 23 -15,-3.0 2,-0.6 -2,-0.5 62,-0.2 -0.669 36.5-174.2 -72.1 107.8 -0.7 2.7 5.7 25 25 A N > + 0 0 50 60,-2.9 3,-1.8 -2,-0.9 62,-0.4 -0.836 28.0 179.1-121.7 97.7 2.3 2.8 3.3 26 26 A T T 3 S+ 0 0 72 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.659 86.8 62.5 -70.7 -13.7 3.2 -0.2 1.2 27 27 A G T 3 S+ 0 0 67 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.477 90.7 81.2 -85.7 -7.0 6.1 1.8 -0.3 28 28 A A < - 0 0 19 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.897 60.2-163.5-106.0 125.1 7.7 2.1 3.1 29 29 A D S S+ 0 0 96 -2,-0.5 59,-1.7 57,-0.2 2,-0.2 0.897 77.0 39.0 -66.5 -39.6 9.8 -0.8 4.5 30 30 A D S S- 0 0 63 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.724 81.9-114.5-119.6 159.8 9.7 0.6 8.0 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.812 33.1-174.0 -95.5 125.7 7.2 2.2 10.4 32 32 A V E +dE 76 84A 15 52,-1.6 52,-2.7 -2,-0.5 2,-0.4 -0.986 4.0 178.5-128.5 122.7 8.2 5.8 11.3 33 33 A L E -d 77 0A 0 43,-3.0 45,-2.1 -2,-0.4 2,-0.3 -0.951 16.3-144.0-129.3 146.5 6.3 7.9 13.9 34 34 A E S S+ 0 0 74 -2,-0.4 49,-0.1 43,-0.2 43,-0.0 -0.824 74.9 14.0-107.0 146.7 6.8 11.4 15.3 35 35 A E S S+ 0 0 163 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.944 82.4 137.8 59.8 52.9 6.2 12.6 18.9 36 36 A V - 0 0 7 -3,-0.3 2,-0.7 2,-0.0 -1,-0.2 -0.991 43.8-147.5-125.8 140.8 5.8 9.3 20.6 37 37 A N - 0 0 127 -2,-0.4 -19,-0.1 -21,-0.2 -22,-0.0 -0.933 22.4-178.5-109.6 110.7 7.3 8.4 24.0 38 38 A L - 0 0 11 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.899 18.1-137.3-109.4 142.3 8.3 4.8 24.2 39 39 A P + 0 0 112 0, 0.0 -23,-0.0 0, 0.0 0, 0.0 -0.410 63.1 34.8 -86.6 168.6 9.8 3.1 27.3 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.146 95.3 -17.7 81.5-177.0 12.6 0.7 27.0 41 41 A R + 0 0 220 19,-0.1 19,-0.5 1,-0.0 2,-0.3 -0.251 50.9 171.2 -87.8 154.0 15.6 0.4 24.8 42 42 A W - 0 0 129 17,-0.2 17,-0.2 -2,-0.0 15,-0.1 -0.942 16.2-154.3-143.0 159.9 16.5 2.0 21.5 43 43 A K E -F 58 0A 103 15,-1.5 15,-3.3 -2,-0.3 2,-0.1 -0.981 33.5-102.4-131.9 150.0 19.4 2.4 19.2 44 44 A P E -F 57 0A 82 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.448 40.1-173.5 -68.1 142.9 20.1 5.1 16.6 45 45 A K E -F 56 0A 70 11,-2.7 11,-3.1 -2,-0.1 2,-0.5 -0.996 20.3-136.5-138.0 139.0 19.3 4.2 13.0 46 46 A L E +F 55 0A 101 -2,-0.4 2,-0.2 9,-0.2 9,-0.2 -0.855 31.0 175.2 -92.1 125.4 19.9 6.1 9.8 47 47 A I E +F 54 0A 29 7,-3.2 7,-2.6 -2,-0.5 2,-0.2 -0.754 44.1 27.6-125.2 174.8 17.0 6.0 7.3 48 48 A G E -F 53 0A 71 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.545 56.6-158.0 70.0-137.4 16.2 7.6 3.9 49 49 A G + 0 0 35 3,-0.7 2,-0.4 1,-0.5 3,-0.3 0.179 51.7 113.9 142.7 -18.8 19.4 8.4 2.0 50 50 A I S S- 0 0 169 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.731 95.9 -4.8 -78.6 129.9 18.3 11.1 -0.4 51 51 A G S S- 0 0 93 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.2 0.347 139.4 -40.4 72.3 -3.2 20.0 14.5 0.3 52 52 A G S S- 0 0 40 -3,-0.3 -3,-0.7 2,-0.0 2,-0.3 -0.866 84.4 -74.0 136.5-171.2 21.6 13.0 3.4 53 53 A F E -F 48 0A 135 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.802 30.3-131.1-116.4 164.1 20.2 10.6 6.0 54 54 A V E -F 47 0A 63 -7,-2.6 -7,-3.2 -2,-0.3 2,-0.4 -0.964 20.2-140.4-111.7 131.0 17.7 11.1 8.8 55 55 A K E +F 46 0A 145 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.788 28.4 170.1 -91.0 133.8 18.6 9.7 12.2 56 56 A V E -F 45 0A 5 -11,-3.1 -11,-2.7 -2,-0.4 2,-0.6 -0.872 37.6-104.5-134.1 165.9 15.8 8.1 14.2 57 57 A R E -FG 44 77A 91 20,-2.6 20,-2.5 -2,-0.3 2,-0.7 -0.877 31.6-147.1 -95.6 121.7 15.5 6.0 17.3 58 58 A Q E -FG 43 76A 28 -15,-3.3 -15,-1.5 -2,-0.6 2,-0.5 -0.802 15.9-175.9 -91.0 115.1 14.9 2.3 16.6 59 59 A Y E - G 0 75A 5 16,-2.8 16,-2.7 -2,-0.7 3,-0.4 -0.949 13.3-149.9-108.1 124.7 12.7 0.6 19.2 60 60 A D E + 0 0 79 -2,-0.5 14,-0.1 -19,-0.5 -19,-0.1 -0.618 69.3 12.5 -92.9 152.7 12.2 -3.2 18.8 61 61 A Q E S+ 0 0 159 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.903 78.4 173.6 54.8 51.0 9.2 -5.3 19.8 62 62 A V E - G 0 73A 11 11,-2.4 11,-1.8 -3,-0.4 2,-0.3 -0.785 31.8-127.0 -89.8 127.6 6.9 -2.3 20.4 63 63 A P E + G 0 72A 98 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.612 41.1 164.4 -71.6 133.9 3.3 -3.1 21.2 64 64 A I E -BG 15 71A 6 7,-2.5 7,-3.0 -2,-0.3 2,-0.5 -0.993 31.5-143.6-151.5 141.3 1.0 -1.1 18.9 65 65 A E E -BG 14 70A 47 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.5 -0.942 16.6-168.7-108.2 132.0 -2.6 -1.3 17.9 66 66 A I E > S-BG 13 69A 1 3,-2.5 3,-2.5 -2,-0.5 -53,-0.2 -0.982 74.7 -23.5-126.7 114.1 -3.4 -0.5 14.3 67 67 A C T 3 S- 0 0 61 -55,-2.9 -1,-0.1 -2,-0.5 -54,-0.1 0.891 130.8 -47.4 51.2 42.7 -7.0 -0.0 13.5 68 68 A G T 3 S+ 0 0 50 -56,-0.2 2,-0.7 1,-0.2 -1,-0.3 0.355 111.8 122.1 82.4 -7.1 -7.9 -2.2 16.5 69 69 A H E < - G 0 66A 90 -3,-2.5 -3,-2.5 1,-0.0 2,-0.6 -0.819 54.7-146.4 -90.7 114.8 -5.4 -4.9 15.7 70 70 A K E + G 0 65A 169 -2,-0.7 -5,-0.2 -5,-0.3 2,-0.2 -0.735 36.1 149.9 -84.5 115.7 -2.9 -5.4 18.6 71 71 A V E - G 0 64A 24 -7,-3.0 -7,-2.5 -2,-0.6 2,-0.4 -0.720 39.6-123.4-134.5 179.2 0.5 -6.4 17.2 72 72 A I E + G 0 63A 95 -9,-0.2 2,-0.3 -2,-0.2 -11,-0.1 -0.994 41.6 132.9-129.3 136.0 4.3 -6.1 18.0 73 73 A G E - G 0 62A 11 -11,-1.8 -11,-2.4 -2,-0.4 2,-0.2 -0.984 55.7 -72.2-171.1 170.2 6.9 -4.6 15.8 74 74 A T E - 0 0 44 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.499 44.0-166.7 -69.4 133.8 9.9 -2.3 15.3 75 75 A V E - G 0 59A 0 -16,-2.7 -16,-2.8 -2,-0.2 2,-0.5 -0.995 10.4-151.0-126.0 128.8 9.0 1.4 15.4 76 76 A L E -dG 32 58A 2 -45,-2.7 -43,-3.0 -2,-0.4 2,-0.5 -0.877 15.2-158.8 -97.2 132.3 11.3 4.1 14.3 77 77 A V E +dG 33 57A 6 -20,-2.5 -20,-2.6 -2,-0.5 -43,-0.2 -0.959 42.3 68.2-119.3 122.9 10.7 7.4 16.2 78 78 A G S S- 0 0 18 -45,-2.1 -22,-0.1 -2,-0.5 2,-0.1 -0.977 80.1 -4.5 160.9-162.7 11.8 10.7 14.8 79 79 A P + 0 0 81 0, 0.0 3,-0.0 0, 0.0 -46,-0.0 -0.286 61.3 146.0 -67.8 125.9 11.3 13.3 12.1 80 80 A T - 0 0 20 -2,-0.1 3,-0.1 1,-0.0 -46,-0.1 -0.924 49.9-133.3-154.9 138.0 8.9 12.4 9.4 81 81 A P S S+ 0 0 130 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 0.765 97.2 14.2 -63.7 -26.0 6.5 14.6 7.4 82 82 A T S S- 0 0 64 -50,-0.1 2,-0.1 -59,-0.0 -50,-0.1 -0.979 89.2-102.7-147.7 141.6 3.7 12.1 8.1 83 83 A N - 0 0 32 -2,-0.3 -60,-2.8 -62,-0.3 2,-0.4 -0.435 46.1-161.0 -59.7 129.3 3.3 9.2 10.5 84 84 A V E -cE 23 32A 14 -52,-2.7 -52,-1.6 -62,-0.2 2,-0.7 -0.980 22.1-157.0-124.7 128.6 3.9 6.1 8.4 85 85 A I E -c 24 0A 0 -62,-3.2 -60,-2.9 -2,-0.4 -57,-0.2 -0.929 31.1-162.0 -95.3 112.5 2.9 2.4 9.0 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.0 -62,-0.2 3,-1.2 -0.269 35.4 -86.5 -90.7-177.8 5.4 0.5 6.9 87 87 A R H 3> S+ 0 0 112 -59,-3.1 4,-2.8 -62,-0.4 5,-0.3 0.843 118.9 70.5 -56.5 -35.6 5.4 -3.1 5.6 88 88 A N H 3> S+ 0 0 39 -59,-1.7 4,-0.6 1,-0.2 -1,-0.3 0.848 111.6 30.0 -52.0 -39.4 7.1 -4.4 8.8 89 89 A L H <> S+ 0 0 0 -3,-1.2 4,-1.8 2,-0.2 -1,-0.2 0.706 112.8 63.2 -93.8 -28.5 3.8 -3.7 10.8 90 90 A M H X>S+ 0 0 10 -4,-2.0 5,-2.8 2,-0.2 4,-0.5 0.915 102.4 52.2 -61.7 -37.9 1.4 -4.3 7.9 91 91 A T H ><5S+ 0 0 88 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.907 106.5 54.7 -59.1 -42.7 2.7 -7.9 7.7 92 92 A Q H 3<5S+ 0 0 106 -4,-0.6 -1,-0.2 -5,-0.3 -2,-0.2 0.848 109.0 45.5 -60.5 -40.7 1.9 -8.3 11.4 93 93 A I H 3<5S- 0 0 34 -4,-1.8 -1,-0.3 -24,-0.1 -2,-0.2 0.475 117.2-113.9 -83.3 -3.1 -1.7 -7.2 11.1 94 94 A G T <<5 + 0 0 56 -3,-1.0 2,-0.3 -4,-0.5 -3,-0.2 0.765 54.3 170.4 75.1 30.7 -2.1 -9.5 8.0 95 95 A C < + 0 0 55 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.586 6.1 178.7 -75.8 128.0 -2.6 -6.6 5.6 96 96 A T - 0 0 99 -2,-0.3 2,-0.5 2,-0.0 -5,-0.0 -0.913 30.8-120.9-126.1 156.5 -2.5 -7.6 1.9 97 97 A L - 0 0 120 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.846 36.5-169.5 -91.8 131.8 -3.0 -5.8 -1.4 98 98 A N 0 0 128 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.985 360.0 360.0-131.5 130.1 -5.9 -7.3 -3.4 99 99 A F 0 0 256 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.959 360.0 360.0-156.1 360.0 -7.1 -6.9 -7.0