==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ASPARTIC PROTEASE 13-JUL-98 1ODY . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R; . AUTHOR J.KERVINEN,J.LUBKOWSKI,A.ZDANOV,A.WLODAWER,A.GUSTCHINA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9606.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 34.8 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 . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 RESIDUES PER ALPHA HELIX . 0 4 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 . 2 2 3 0 0 4 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 1 0 0 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 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 86 0, 0.0 198,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 166.1 -12.8 38.9 29.8 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.4 197,-0.2 196,-0.2 -0.935 360.0-161.4-103.1 130.8 -14.5 37.3 26.9 3 3 A V E -A 197 0A 37 194,-2.9 194,-3.3 -2,-0.4 2,-0.2 -0.980 4.2-155.2-125.2 123.2 -12.4 34.7 25.0 4 4 A T - 0 0 81 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.522 20.1-127.3 -91.9 165.8 -13.1 33.4 21.5 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.223 75.3 107.7-112.3 21.8 -11.9 30.0 20.4 6 6 A W S S+ 0 0 162 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.761 93.5 32.8 -64.8 -25.0 -9.9 30.4 17.2 7 7 A Q S S- 0 0 155 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.898 109.5 -81.8-125.3 159.7 -6.8 29.8 19.4 8 8 A R - 0 0 129 -2,-0.3 2,-1.6 1,-0.1 119,-0.1 -0.412 49.0-113.4 -54.8 138.1 -6.5 27.5 22.6 9 9 A P + 0 0 5 0, 0.0 15,-3.2 0, 0.0 2,-0.4 -0.526 50.3 169.9 -80.7 85.6 -7.7 29.5 25.6 10 10 A L E +D 23 0B 77 -2,-1.6 2,-0.3 13,-0.3 13,-0.2 -0.775 8.6 179.9 -96.8 139.7 -4.4 29.9 27.6 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.2 -2,-0.4 2,-0.5 -0.884 32.2-108.6-136.2 158.7 -4.1 32.1 30.7 12 12 A T E -D 21 0B 84 -2,-0.3 55,-2.1 9,-0.2 56,-0.5 -0.838 38.1-170.3 -92.9 125.0 -1.2 33.0 33.0 13 13 A I E -DE 20 66B 0 7,-2.5 7,-2.6 -2,-0.5 2,-0.5 -0.904 15.7-150.4-115.1 145.3 -1.6 31.4 36.4 14 14 A K E +DE 19 65B 96 51,-2.4 51,-2.3 -2,-0.3 2,-0.3 -0.953 27.6 158.9-113.9 127.6 0.4 32.0 39.6 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.4 -2,-0.5 49,-0.1 -0.952 65.7 -2.3-147.0 130.4 0.6 29.0 42.0 16 16 A G T 3 S- 0 0 49 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.895 127.3 -58.2 56.7 42.0 3.2 28.4 44.7 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.451 116.8 113.1 70.3 1.5 5.1 31.5 44.0 18 18 A Q E < -D 15 0B 66 -3,-2.4 -3,-2.6 19,-0.1 2,-0.5 -0.881 61.2-134.7-112.3 151.6 5.6 30.1 40.4 19 19 A L E +D 14 0B 126 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.822 31.8 159.7-103.7 127.5 4.3 31.4 37.1 20 20 A K E -D 13 0B 25 -7,-2.6 -7,-2.5 -2,-0.5 2,-0.4 -0.865 37.1-122.6-138.0 166.7 2.8 29.0 34.4 21 21 A E E -D 12 0B 108 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.887 35.4-179.5-110.4 140.8 0.5 29.1 31.4 22 22 A A E -D 11 0B 1 -11,-2.2 -11,-2.7 -2,-0.4 2,-0.4 -0.992 25.9-117.6-144.4 150.5 -2.6 26.9 31.6 23 23 A L E -Df 10 84B 8 60,-2.3 62,-2.7 -2,-0.3 2,-0.6 -0.790 22.5-126.9 -90.8 124.4 -5.6 26.1 29.3 24 24 A L E - f 0 85B 1 -15,-3.2 2,-0.5 -2,-0.4 62,-0.2 -0.695 36.2-171.1 -71.1 113.4 -9.2 26.9 30.4 25 25 A D > + 0 0 15 60,-3.0 3,-1.9 -2,-0.6 62,-0.4 -0.820 27.2 178.7-120.2 98.8 -10.8 23.5 29.9 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.666 88.1 60.3 -65.5 -18.9 -14.7 23.1 30.2 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.248 88.4 83.2 -93.4 10.4 -14.2 19.4 29.4 28 28 A A < - 0 0 16 -3,-1.9 59,-2.6 57,-0.2 60,-0.1 -0.940 58.8-164.2-112.3 122.4 -11.9 18.7 32.5 29 29 A D S S+ 0 0 55 -2,-0.4 59,-1.0 57,-0.2 2,-0.2 0.869 78.3 33.6 -78.5 -25.9 -13.9 18.1 35.8 30 30 A D S S- 0 0 39 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.730 85.2-108.5-122.2 168.3 -10.7 18.8 37.7 31 31 A T - 0 0 0 43,-0.5 45,-1.7 -2,-0.2 2,-0.4 -0.805 35.1-179.3 -93.7 126.2 -7.5 20.9 37.5 32 32 A V E -gH 76 84B 9 52,-1.4 52,-3.2 -2,-0.4 2,-0.3 -0.987 4.2-169.1-133.8 131.2 -4.2 19.1 36.7 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.3 -2,-0.4 47,-0.2 -0.877 30.5 -97.3-118.6 150.5 -0.8 20.6 36.4 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 2,-0.0 0.110 68.6 -65.2 -49.6 169.6 2.5 19.3 35.1 35 35 A E S S+ 0 0 116 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.444 77.2 159.5 -64.9 131.4 5.0 17.9 37.8 36 36 A M - 0 0 18 -3,-0.2 2,-0.7 2,-0.0 -3,-0.1 -0.972 48.5 -85.6-159.1 158.5 5.9 20.9 40.0 37 37 A S + 0 0 96 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.475 56.8 156.3 -67.0 96.7 7.3 22.0 43.3 38 38 A L - 0 0 24 -2,-0.7 2,-0.3 2,-0.1 -2,-0.0 -0.971 32.8-129.8-134.0 138.1 4.4 22.2 45.7 39 39 A P + 0 0 101 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.648 55.4 31.2 -92.3 144.1 4.3 22.0 49.5 40 40 A G S S- 0 0 62 -2,-0.3 2,-0.5 19,-0.1 -2,-0.1 -0.747 88.7 -31.1 122.3-170.3 2.2 19.8 51.7 41 41 A A + 0 0 95 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.864 57.7 179.3 -97.4 120.7 0.4 16.6 52.1 42 42 A W - 0 0 111 -2,-0.5 17,-0.2 17,-0.1 34,-0.1 -0.766 11.9-149.2-118.9 166.2 -0.9 15.1 48.9 43 43 A K E -I 58 0B 102 15,-2.3 15,-4.0 -2,-0.3 13,-0.0 -0.994 24.1 -96.4-144.3 146.8 -2.8 11.9 48.0 44 44 A P E +I 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.050 45.0 155.1 -61.6 152.2 -3.1 9.5 45.1 45 45 A K E -I 56 0B 70 11,-1.4 11,-4.1 2,-0.0 2,-0.3 -0.924 26.9-147.6-167.1 162.7 -5.8 9.8 42.6 46 46 A M E -I 55 0B 101 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.989 13.1-167.6-143.4 130.1 -6.1 8.7 39.0 47 47 A I E -I 54 0B 26 7,-2.0 7,-2.6 -2,-0.3 2,-0.3 -0.977 18.0-122.7-127.3 147.8 -8.1 10.6 36.4 48 48 A G E +I 53 0B 47 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.608 30.9 166.7 -92.8 153.0 -9.1 9.5 32.9 49 49 A G - 0 0 23 3,-1.7 -1,-0.1 -2,-0.3 3,-0.0 -0.447 52.1 -78.6-134.9-161.1 -8.4 11.2 29.6 50 50 A I S S+ 0 0 31 1,-0.2 103,-0.1 -2,-0.2 3,-0.1 0.961 126.1 42.9 -83.3 -48.9 -8.6 10.4 25.9 51 51 A G S S- 0 0 24 101,-0.5 102,-0.3 1,-0.1 2,-0.3 0.332 127.1 -74.3 -78.1 4.7 -5.4 8.3 25.7 52 52 A G - 0 0 33 100,-0.2 -3,-1.7 -3,-0.0 99,-0.6 -0.860 66.5 -43.4 134.2-167.5 -6.0 6.3 29.0 53 53 A F E -I 48 0B 157 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.680 49.0-155.8 -99.7 144.8 -5.9 6.9 32.8 54 54 A I E -I 47 0B 19 -7,-2.6 -7,-2.0 -2,-0.3 2,-0.5 -0.954 15.8-120.2-127.8 153.5 -3.1 8.7 34.7 55 55 A K E +I 46 0B 156 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.3 -0.746 39.5 173.4 -86.2 122.5 -1.7 8.7 38.2 56 56 A V E -I 45 0B 5 -11,-4.1 -11,-1.4 -2,-0.5 2,-0.6 -0.934 32.9-125.9-137.7 162.6 -1.8 11.9 40.1 57 57 A R E -IJ 44 77B 65 20,-2.2 20,-1.7 -2,-0.3 2,-0.5 -0.871 26.6-144.7-104.4 120.4 -1.3 13.6 43.5 58 58 A Q E -IJ 43 76B 34 -15,-4.0 -15,-2.3 -2,-0.6 2,-0.4 -0.837 16.0-175.7 -91.4 129.2 -4.1 15.5 44.9 59 59 A Y E - J 0 75B 8 16,-2.7 16,-2.2 -2,-0.5 3,-0.3 -0.916 13.1-153.3-119.0 131.6 -3.4 18.6 46.9 60 60 A D E + 0 0 63 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.695 66.7 22.9-108.8 160.9 -6.4 20.4 48.5 61 61 A Q E S+ 0 0 148 -2,-0.2 2,-0.5 1,-0.2 13,-0.2 0.863 77.4 164.2 54.2 42.3 -6.9 24.0 49.5 62 62 A I E - J 0 73B 24 11,-3.9 11,-2.2 -3,-0.3 2,-0.4 -0.811 33.3-133.5 -96.2 124.4 -4.3 25.3 47.0 63 63 A L E + J 0 72B 86 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.666 28.0 179.7 -77.5 131.4 -4.5 29.0 46.2 64 64 A I E -EJ 15 71B 0 7,-3.2 7,-2.4 -2,-0.4 2,-0.6 -0.982 24.3-150.1-135.0 139.6 -4.3 29.9 42.6 65 65 A E E -EJ 14 70B 60 -51,-2.3 -51,-2.4 -2,-0.4 2,-0.7 -0.959 20.2-169.7-103.9 113.0 -4.4 33.2 40.8 66 66 A I E S-E 13 0B 0 3,-2.9 -53,-0.2 -2,-0.6 -2,-0.0 -0.901 77.4 -15.5-110.3 113.0 -5.9 32.6 37.4 67 67 A C S S- 0 0 53 -55,-2.1 -1,-0.3 -2,-0.7 -54,-0.1 0.998 131.3 -56.2 56.5 59.3 -5.6 35.5 35.1 68 68 A G S S+ 0 0 64 -56,-0.5 2,-0.3 -3,-0.4 -1,-0.2 0.771 115.1 119.2 33.5 56.2 -4.8 37.4 38.2 69 69 A H - 0 0 70 2,-0.0 -3,-2.9 -5,-0.0 2,-0.2 -0.979 63.0-118.2-137.7 135.8 -8.1 36.4 40.0 70 70 A K E + J 0 65B 145 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.542 36.2 162.1 -88.9 142.4 -8.0 34.3 43.2 71 71 A A E - J 0 64B 4 -7,-2.4 -7,-3.2 -2,-0.2 2,-0.5 -0.978 22.3-151.2-148.1 147.9 -9.4 30.9 43.8 72 72 A I E + J 0 63B 70 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.990 43.2 103.1-122.0 123.7 -8.8 28.2 46.5 73 73 A G E - 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