==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-NOV-07 3BC4 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.BOETTCHER,A.BLUM,A.HEINE,W.E.DIEDERICH,G.KLEBE . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6697.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 65 65.7 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 . 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 . 19 19.2 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 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 0 119 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.3 -3.6 -11.2 -7.0 2 2 A Q - 0 0 182 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.986 360.0-163.0-117.0 120.7 -3.1 -10.9 -3.2 3 3 A I - 0 0 75 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.897 4.6-154.6-112.9 120.3 0.3 -9.4 -2.4 4 4 A T - 0 0 86 -2,-0.5 3,-0.2 1,-0.1 -2,-0.0 -0.450 14.8-134.0 -86.4 168.6 1.9 -9.7 1.0 5 5 A L S S+ 0 0 121 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.035 70.1 111.4-120.8 24.1 4.4 -7.1 2.2 6 6 A W S S+ 0 0 241 2,-0.1 2,-0.2 3,-0.0 -1,-0.2 0.914 93.4 25.8 -58.9 -38.4 7.3 -9.1 3.7 7 7 A Q S S- 0 0 74 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.769 110.9 -72.8-118.6 167.1 9.2 -7.7 0.7 8 8 A R - 0 0 191 -2,-0.2 2,-2.4 1,-0.1 -2,-0.1 -0.365 47.6-121.4 -61.6 132.2 8.9 -4.6 -1.4 9 9 A P + 0 0 26 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.391 47.0 167.2 -79.5 72.5 5.9 -5.0 -3.7 10 10 A L E +A 23 0A 90 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.653 8.0 178.8 -82.2 134.5 7.7 -4.7 -7.0 11 11 A V E -A 22 0A 14 11,-3.1 11,-2.3 -2,-0.3 2,-0.4 -0.936 31.1-114.0-133.8 162.0 5.8 -5.6 -10.1 12 12 A T E -A 21 0A 76 -2,-0.3 55,-1.1 9,-0.2 2,-0.4 -0.780 35.8-160.5 -89.7 138.4 6.5 -5.6 -13.8 13 13 A I E -AB 20 66A 1 7,-3.4 7,-2.0 -2,-0.4 2,-0.5 -0.942 15.3-139.5-121.8 145.2 4.4 -3.2 -15.8 14 14 A K E +AB 19 65A 115 51,-2.9 51,-2.6 -2,-0.4 2,-0.3 -0.920 41.9 144.8 -99.1 126.9 3.5 -2.9 -19.4 15 15 A I E > +AB 18 64A 5 3,-2.4 3,-2.1 -2,-0.5 49,-0.1 -0.939 59.9 2.1-165.0 134.7 3.6 0.7 -20.7 16 16 A G T 3 S- 0 0 43 47,-0.6 21,-0.2 -2,-0.3 3,-0.1 0.827 125.4 -59.9 54.6 34.3 4.5 2.5 -23.8 17 17 A G T 3 S+ 0 0 92 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.620 120.7 96.2 74.3 9.3 5.3 -0.8 -25.6 18 18 A Q E < S-A 15 0A 79 -3,-2.1 -3,-2.4 2,-0.0 2,-0.5 -0.836 71.7-121.7-129.2 166.3 8.0 -1.5 -23.0 19 19 A L E +A 14 0A 119 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.939 34.1 167.9-107.7 128.0 8.4 -3.4 -19.7 20 20 A K E -A 13 0A 28 -7,-2.0 -7,-3.4 -2,-0.5 2,-0.4 -0.861 31.0-123.9-128.8 166.7 9.4 -1.6 -16.6 21 21 A E E +A 12 0A 107 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.2 -0.941 34.5 171.9-110.3 137.3 9.6 -2.5 -12.9 22 22 A A E -A 11 0A 1 -11,-2.3 -11,-3.1 -2,-0.4 2,-0.4 -0.978 30.4-117.9-147.2 151.4 7.7 -0.3 -10.4 23 23 A L E -Ac 10 84A 37 60,-2.9 62,-2.6 -2,-0.3 2,-1.0 -0.762 22.9-128.3 -93.5 130.6 6.8 -0.3 -6.7 24 24 A L E - c 0 85A 25 -15,-2.4 2,-0.7 -2,-0.4 62,-0.2 -0.708 37.7-176.7 -79.3 105.7 3.1 -0.4 -5.6 25 25 A D > - 0 0 51 60,-2.6 3,-2.1 -2,-1.0 62,-0.4 -0.857 26.0-179.3-118.7 94.6 3.3 2.5 -3.3 26 26 A T T 3 S+ 0 0 75 -2,-0.7 -1,-0.1 1,-0.3 61,-0.1 0.643 86.1 64.5 -64.6 -12.0 0.1 3.4 -1.3 27 27 A G T 3 S+ 0 0 66 -3,-0.1 2,-0.5 59,-0.0 -1,-0.3 0.462 89.1 82.4 -89.2 -4.2 2.1 6.3 0.2 28 28 A A < - 0 0 17 -3,-2.1 59,-2.8 57,-0.2 60,-0.2 -0.858 61.0-162.6-104.3 131.6 2.4 7.9 -3.2 29 29 A D S S+ 0 0 95 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.917 75.7 37.6 -73.4 -38.0 -0.4 10.0 -4.5 30 30 A D S S- 0 0 53 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.708 80.9-112.5-116.2 163.0 0.9 9.9 -8.1 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.804 35.6-178.4 -95.0 121.4 2.5 7.5 -10.5 32 32 A V E +dE 76 84A 13 52,-2.0 52,-2.5 -2,-0.5 2,-0.3 -0.979 2.7 175.7-130.5 126.6 6.1 8.5 -11.4 33 33 A L E -d 77 0A 0 43,-2.8 45,-2.5 -2,-0.4 47,-0.2 -0.937 32.4 -92.8-133.4 152.8 8.4 6.6 -13.8 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.065 68.4 -57.3 -52.4 156.6 11.8 6.9 -15.4 35 35 A E S S+ 0 0 107 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 0.002 74.5 136.9 -46.4 131.7 12.3 8.6 -18.8 36 36 A M - 0 0 11 -3,-0.2 2,-0.5 2,-0.0 -20,-0.1 -0.974 53.0 -96.1-166.1 164.7 10.4 7.1 -21.6 37 37 A S + 0 0 100 -2,-0.3 -2,-0.0 -21,-0.2 0, 0.0 -0.827 42.3 170.3 -96.6 129.5 8.3 8.2 -24.6 38 38 A L - 0 0 12 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.926 31.7-105.4-130.0 156.8 4.6 8.4 -24.3 39 39 A P + 0 0 93 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.363 69.4 43.4 -81.0 158.7 1.9 9.7 -26.5 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.5 19,-0.1 -2,-0.1 -0.362 91.2 -51.3 107.9 172.6 -0.1 12.9 -26.1 41 41 A R - 0 0 226 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.792 57.9-165.1 -86.0 121.0 0.4 16.5 -25.1 42 42 A W - 0 0 118 -2,-0.5 17,-0.2 17,-0.1 -2,-0.1 -0.723 9.9-161.5-107.1 160.7 2.3 16.8 -21.8 43 43 A K E -F 58 0A 119 15,-1.2 15,-2.8 -2,-0.3 13,-0.1 -0.982 30.9 -99.6-134.9 148.5 2.8 19.7 -19.4 44 44 A P E -F 57 0A 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.354 36.9-169.9 -66.0 147.7 5.5 20.1 -16.8 45 45 A K E -F 56 0A 55 11,-2.3 11,-2.5 -2,-0.0 2,-0.5 -0.997 17.7-140.3-137.9 131.9 4.6 19.3 -13.2 46 46 A M E -F 55 0A 100 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.857 30.6-174.6 -92.8 125.6 6.6 20.0 -10.0 47 47 A I E +F 54 0A 27 7,-3.1 7,-2.1 -2,-0.5 2,-0.6 -0.856 42.3 31.7-125.2 158.2 6.3 17.1 -7.5 48 48 A G E -F 53 0A 73 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.917 48.9-170.6 104.7-117.2 7.4 16.4 -4.0 49 49 A G + 0 0 34 3,-2.8 2,-1.4 -2,-0.6 4,-0.2 -0.051 53.5 104.5 120.0 -30.8 7.5 19.4 -1.7 50 50 A I S S- 0 0 178 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 -0.662 109.4 -11.5 -90.2 89.8 9.2 18.0 1.3 51 51 A G S S- 0 0 92 -2,-1.4 2,-0.3 -3,-0.1 -1,-0.2 0.153 134.6 -40.6 107.1 -9.4 12.7 19.5 1.0 52 52 A G - 0 0 42 2,-0.0 -3,-2.8 0, 0.0 2,-0.3 -0.890 66.7 -92.1 145.6-175.5 12.2 20.7 -2.6 53 53 A F E -F 48 0A 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.928 15.5-147.5-131.9 155.9 10.6 19.6 -5.8 54 54 A I E -F 47 0A 69 -7,-2.1 -7,-3.1 -2,-0.3 2,-0.4 -0.914 22.8-124.9-119.3 151.3 11.5 17.8 -9.0 55 55 A K E +F 46 0A 135 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.818 34.1 168.4 -96.9 131.5 10.0 18.6 -12.4 56 56 A V E -F 45 0A 3 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.5 -0.809 37.5-104.5-131.4 168.2 8.4 15.8 -14.4 57 57 A R E -FG 44 77A 44 20,-2.8 20,-2.7 -2,-0.3 2,-0.6 -0.909 29.9-142.6-100.2 125.4 6.2 15.6 -17.6 58 58 A Q E -FG 43 76A 34 -15,-2.8 -15,-1.2 -2,-0.5 2,-0.5 -0.809 18.6-176.4 -90.6 116.0 2.6 14.9 -16.9 59 59 A Y E - G 0 75A 12 16,-2.3 16,-2.5 -2,-0.6 3,-0.3 -0.958 11.9-154.9-110.8 125.7 1.0 12.6 -19.5 60 60 A D E + 0 0 70 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.582 65.5 20.2-101.5 165.0 -2.8 12.0 -19.1 61 61 A Q E S+ 0 0 151 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.846 79.0 162.2 47.4 46.1 -5.0 9.1 -20.2 62 62 A I E - G 0 73A 7 11,-2.7 11,-2.2 -3,-0.3 2,-0.4 -0.747 35.7-127.6 -93.1 139.0 -2.1 6.6 -20.6 63 63 A L E + G 0 72A 97 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.747 31.7 174.2 -90.9 133.0 -2.7 2.9 -20.7 64 64 A I E -BG 15 71A 0 7,-3.2 7,-2.5 -2,-0.4 2,-0.5 -0.923 21.4-148.7-133.8 154.1 -0.8 0.7 -18.4 65 65 A E E -BG 14 70A 37 -51,-2.6 -51,-2.9 -2,-0.3 2,-0.5 -0.960 13.7-174.7-130.6 121.9 -1.0 -3.0 -17.5 66 66 A I E > S-BG 13 69A 5 3,-3.0 3,-2.1 -2,-0.5 -53,-0.2 -0.947 74.2 -24.1-117.1 115.9 -0.1 -4.2 -14.0 67 67 A C T 3 S- 0 0 68 -55,-1.1 -1,-0.1 -2,-0.5 3,-0.1 0.811 129.2 -50.2 55.2 26.5 0.1 -7.9 -13.3 68 68 A G T 3 S+ 0 0 54 1,-0.3 2,-0.5 -54,-0.0 -1,-0.3 0.594 115.3 117.5 83.8 12.4 -2.2 -8.4 -16.2 69 69 A H E < - G 0 66A 92 -3,-2.1 -3,-3.0 2,-0.0 -1,-0.3 -0.956 55.8-143.7-109.7 127.3 -4.8 -5.8 -15.1 70 70 A K E + G 0 65A 141 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.574 23.4 170.5 -89.8 152.6 -5.2 -2.8 -17.5 71 71 A A E - G 0 64A 8 -7,-2.5 -7,-3.2 -2,-0.2 2,-0.4 -0.980 23.6-142.5-153.7 157.0 -5.7 0.7 -16.4 72 72 A I E + G 0 63A 78 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.980 44.6 104.4-124.0 132.6 -5.9 4.2 -17.8 73 73 A G E - G 0 62A 10 -11,-2.2 -11,-2.7 -2,-0.4 2,-0.4 -0.977 65.3 -43.5-178.7-170.4 -4.6 7.3 -16.0 74 74 A T E - 0 0 37 -2,-0.3 2,-0.5 -13,-0.2 -43,-0.4 -0.629 42.4-168.8 -83.5 131.6 -1.9 9.9 -15.5 75 75 A V E - G 0 59A 0 -16,-2.5 -16,-2.3 -2,-0.4 2,-0.5 -0.986 11.1-149.1-119.9 125.0 1.7 8.9 -15.6 76 76 A L E -dG 32 58A 0 -45,-2.9 -43,-2.8 -2,-0.5 2,-0.4 -0.824 18.0-162.0 -91.8 132.2 4.4 11.4 -14.6 77 77 A V E +dG 33 57A 0 -20,-2.7 -20,-2.8 -2,-0.5 -43,-0.2 -0.954 34.0 77.4-121.8 130.3 7.7 10.9 -16.5 78 78 A G S S- 0 0 2 -45,-2.5 2,-3.1 -2,-0.4 -43,-0.2 -0.994 84.5 -22.7 167.7-162.9 11.2 12.1 -15.6 79 79 A P + 0 0 99 0, 0.0 -45,-0.1 0, 0.0 -23,-0.0 -0.077 68.3 158.0 -67.2 47.8 14.3 11.7 -13.4 80 80 A T - 0 0 22 -2,-3.1 -45,-0.1 -47,-0.2 3,-0.1 -0.534 38.9-150.1 -77.4 139.8 12.7 9.8 -10.6 81 81 A P S S+ 0 0 123 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.627 87.1 40.8 -75.6 -9.0 15.1 7.8 -8.5 82 82 A V S S- 0 0 89 2,-0.0 2,-0.6 -59,-0.0 -50,-0.1 -0.980 77.6-137.2-143.6 123.3 12.3 5.3 -7.8 83 83 A N + 0 0 24 -2,-0.4 -60,-2.9 -62,-0.2 2,-0.4 -0.706 35.4 179.7 -80.6 118.1 9.6 4.0 -10.2 84 84 A V E -cE 23 32A 10 -52,-2.5 -52,-2.0 -2,-0.6 2,-0.7 -0.984 33.6-148.1-130.1 139.5 6.3 4.0 -8.3 85 85 A I E -c 24 0A 0 -62,-2.6 -60,-2.6 -2,-0.4 -57,-0.2 -0.885 36.0-162.4 -88.4 109.8 2.7 3.1 -9.0 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.1 -62,-0.2 3,-1.1 -0.328 34.8 -85.5 -92.1 177.4 0.8 5.6 -6.9 87 87 A R H 3> S+ 0 0 116 -59,-2.8 4,-2.1 -62,-0.4 5,-0.3 0.772 117.9 70.8 -53.1 -29.7 -2.8 5.6 -5.6 88 88 A N H 3> S+ 0 0 38 -59,-1.4 4,-0.7 -60,-0.2 -1,-0.3 0.942 112.0 28.6 -59.3 -41.9 -4.1 7.3 -8.8 89 89 A L H <> S+ 0 0 1 -3,-1.1 4,-1.8 2,-0.2 -2,-0.2 0.775 113.2 65.2 -89.4 -25.0 -3.5 4.1 -10.8 90 90 A L H <>S+ 0 0 7 -4,-2.1 5,-2.8 1,-0.2 4,-0.4 0.913 102.4 49.9 -58.3 -39.2 -4.0 1.7 -7.9 91 91 A T H ><5S+ 0 0 84 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.898 105.4 58.5 -65.0 -39.8 -7.6 2.8 -7.7 92 92 A Q H 3<5S+ 0 0 115 -4,-0.7 -1,-0.2 -5,-0.3 -2,-0.2 0.863 107.9 44.1 -61.2 -37.2 -8.0 2.2 -11.3 93 93 A I T 3<5S- 0 0 36 -4,-1.8 -1,-0.3 -24,-0.1 -2,-0.2 0.496 118.2-110.9 -90.5 3.6 -7.1 -1.4 -11.1 94 94 A G T < 5 + 0 0 57 -3,-1.2 2,-0.4 -4,-0.4 -3,-0.2 0.763 56.6 167.4 79.8 27.1 -9.3 -1.9 -8.0 95 95 A C < + 0 0 56 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.588 7.0 175.6 -79.2 129.9 -6.4 -2.3 -5.6 96 96 A T - 0 0 97 -2,-0.4 2,-0.5 2,-0.0 -5,-0.0 -0.916 33.6-117.4-127.9 159.2 -7.3 -2.1 -1.9 97 97 A L - 0 0 116 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.855 39.5-173.1 -90.1 129.7 -5.5 -2.6 1.4 98 98 A N 0 0 129 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.998 360.0 360.0-134.1 131.3 -7.1 -5.5 3.4 99 99 A F 0 0 269 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.915 360.0 360.0-150.6 360.0 -6.6 -6.9 6.9