==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACID PROTEINASE) 29-APR-94 1HTF . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.JHOTI,A.WONACOTT,P.MURRAY-RUST . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 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 . 70 35.4 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 4 1 0 0 2 2 2 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 80 0, 0.0 198,-1.7 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 175.0 40.4 8.2 -2.3 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.839 360.0-168.4 -97.9 110.2 39.9 6.3 1.0 3 3 A I E -A 197 0A 37 194,-3.4 194,-2.8 -2,-0.7 2,-0.2 -0.846 6.1-156.8-103.0 130.2 36.5 6.7 2.5 4 4 A T - 0 0 73 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.663 18.6-130.8 -96.7 158.8 35.6 5.6 6.1 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.161 75.5 105.6-110.8 24.3 32.0 4.8 7.0 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.768 93.7 32.4 -64.8 -28.9 31.5 6.8 10.2 7 7 A Q S S- 0 0 149 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.877 112.1 -81.6-116.2 162.9 29.5 9.1 8.2 8 8 A R - 0 0 140 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.510 47.9-115.5 -59.9 130.6 27.4 8.3 5.1 9 9 A P + 0 0 4 0, 0.0 15,-3.3 0, 0.0 2,-0.4 -0.461 50.3 171.1 -73.6 77.5 29.7 8.1 2.0 10 10 A L E -D 23 0B 63 -2,-2.1 2,-0.4 13,-0.2 13,-0.2 -0.655 7.6-176.9 -83.7 131.1 28.3 11.1 0.1 11 11 A V E -D 22 0B 8 11,-3.4 11,-2.6 -2,-0.4 2,-0.5 -0.903 28.5-108.2-131.2 161.6 30.0 12.4 -2.9 12 12 A T E -D 21 0B 77 -2,-0.4 55,-2.8 9,-0.2 2,-0.4 -0.729 36.4-175.1 -87.3 129.2 29.6 15.2 -5.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-3.5 -2,-0.5 2,-0.5 -0.921 16.7-149.4-115.6 151.5 28.3 14.3 -8.8 14 14 A K E +DE 19 65B 106 51,-2.3 51,-2.0 -2,-0.4 2,-0.3 -0.976 28.5 159.8-117.7 125.0 27.9 16.4 -11.9 15 15 A I E > -D 18 0B 3 3,-3.1 3,-2.1 -2,-0.5 49,-0.1 -0.977 59.9 -6.1-147.2 131.3 25.1 15.3 -14.2 16 16 A G T 3 S- 0 0 49 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.846 127.9 -54.0 61.3 28.9 23.1 17.0 -17.0 17 17 A G T 3 S+ 0 0 68 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.299 119.2 111.8 87.8 -13.3 24.7 20.3 -16.3 18 18 A Q E < -D 15 0B 66 -3,-2.1 -3,-3.1 19,-0.1 2,-0.4 -0.747 61.8-136.5-102.7 138.6 23.6 20.0 -12.6 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.724 34.8 162.8 -92.3 133.8 25.7 19.5 -9.4 20 20 A K E -D 13 0B 41 -7,-3.5 -7,-3.1 -2,-0.4 2,-0.4 -0.913 35.1-122.1-141.7 165.1 24.4 17.0 -6.9 21 21 A E E +D 12 0B 115 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.920 31.8 179.6-108.2 148.3 25.3 14.9 -4.0 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-3.4 -2,-0.4 2,-0.5 -0.979 27.5-115.5-143.1 157.7 24.9 11.1 -4.0 23 23 A L E -Df 10 84B 10 60,-3.5 62,-2.5 -2,-0.3 2,-0.5 -0.772 23.9-132.1 -89.1 123.8 25.5 8.2 -1.8 24 24 A L E - f 0 85B 0 -15,-3.3 2,-0.5 -2,-0.5 62,-0.1 -0.602 34.2-173.7 -70.9 122.4 28.0 5.6 -2.7 25 25 A D > + 0 0 13 60,-2.6 3,-2.0 -2,-0.5 62,-0.3 -0.676 29.7 178.4-132.0 92.5 26.1 2.4 -2.3 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.716 86.5 62.3 -57.9 -18.0 27.6 -1.1 -2.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.451 90.0 78.9 -92.4 5.1 24.2 -2.6 -1.7 28 28 A A < - 0 0 18 -3,-2.0 59,-3.2 57,-0.2 60,-0.2 -0.905 59.3-163.1-106.2 128.4 22.5 -1.2 -4.8 29 29 A D S S+ 0 0 66 -2,-0.4 59,-1.7 57,-0.2 2,-0.3 0.868 77.7 45.7 -76.9 -27.8 23.0 -2.9 -8.2 30 30 A D S S- 0 0 48 57,-0.2 2,-0.6 56,-0.1 57,-0.1 -0.700 80.0-119.6-116.3 163.6 21.8 0.2 -9.9 31 31 A T - 0 0 0 43,-0.5 45,-2.4 -2,-0.3 2,-0.4 -0.859 33.3-179.5 -97.4 124.7 22.2 3.9 -9.8 32 32 A V E -gH 76 84B 5 52,-1.6 52,-3.0 -2,-0.6 2,-0.4 -0.983 7.1-164.5-131.2 129.2 19.1 5.8 -9.1 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.9 -2,-0.4 47,-0.2 -0.839 27.5-104.8-108.6 150.7 18.6 9.5 -8.9 34 34 A E - 0 0 73 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.084 66.8 -62.6 -51.1 162.4 15.8 11.7 -7.4 35 35 A E S S+ 0 0 102 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.254 78.3 147.0 -58.4 130.9 13.6 13.3 -10.0 36 36 A M - 0 0 26 -3,-0.2 2,-0.8 2,-0.0 -3,-0.1 -0.996 53.0 -73.6-163.5 153.3 15.5 15.7 -12.1 37 37 A S + 0 0 98 -2,-0.3 -19,-0.1 -21,-0.0 -2,-0.0 -0.398 52.9 167.3 -57.6 94.9 15.9 17.2 -15.6 38 38 A L - 0 0 24 -2,-0.8 2,-0.3 2,-0.1 -2,-0.0 -0.938 27.6-133.6-115.4 133.3 17.3 14.7 -18.1 39 39 A P + 0 0 103 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.560 61.6 26.2 -73.5 133.3 17.4 14.9 -21.9 40 40 A G S S- 0 0 66 -2,-0.3 2,-0.3 2,-0.0 -2,-0.1 -0.912 85.5 -47.5 141.0-152.0 16.4 12.1 -24.1 41 41 A R + 0 0 223 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.941 48.1 176.8-128.2 167.2 14.2 9.0 -24.2 42 42 A W - 0 0 94 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.968 21.9-118.2-156.3 159.9 13.7 6.2 -21.7 43 43 A K E -I 58 0B 110 15,-1.8 15,-2.2 -2,-0.3 2,-0.1 -0.896 31.5-106.1-111.2 141.2 12.0 3.0 -20.7 44 44 A P E +I 57 0B 96 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.381 47.4 162.9 -49.4 127.4 9.7 2.1 -17.8 45 45 A K E -I 56 0B 74 11,-1.6 11,-2.2 -2,-0.1 2,-0.4 -0.961 24.4-142.0-142.3 161.7 11.5 -0.2 -15.3 46 46 A M E +I 55 0B 112 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 17.4 176.3-133.4 140.0 10.8 -1.2 -11.8 47 47 A I E +I 54 0B 24 7,-2.5 7,-4.2 -2,-0.4 2,-0.3 -0.926 4.7 172.1-129.7 160.5 13.0 -1.7 -8.9 48 48 A G E +I 53 0B 32 -2,-0.3 2,-0.3 5,-0.3 5,-0.2 -0.886 17.1 147.6-148.9-165.8 12.7 -2.5 -5.3 49 49 A G E > S+I 52 0B 23 3,-2.1 3,-1.6 -2,-0.3 100,-0.1 -0.867 70.2 7.0 174.9-124.9 14.0 -3.4 -2.0 50 50 A I T 3 S+ 0 0 28 -2,-0.3 103,-0.1 1,-0.3 3,-0.1 0.878 130.2 31.1 -59.5 -50.8 13.0 -2.7 1.5 51 51 A G T 3 S- 0 0 22 101,-0.4 102,-0.4 1,-0.3 2,-0.4 0.613 120.5-101.1 -74.3 4.1 9.7 -0.9 1.4 52 52 A G E < -I 49 0B 26 -3,-1.6 -3,-2.1 100,-0.2 99,-0.8 -0.931 64.2 -16.8 108.6-149.3 8.8 -2.7 -1.7 53 53 A F E -I 48 0B 145 -2,-0.4 2,-0.4 98,-0.3 -5,-0.3 -0.653 45.1-165.0-112.7 146.7 8.9 -1.5 -5.2 54 54 A I E -I 47 0B 17 -7,-4.2 -7,-2.5 -2,-0.3 2,-0.6 -0.922 21.3-122.2-129.4 162.8 9.1 1.6 -7.3 55 55 A K E +I 46 0B 120 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.867 36.5 171.4 -95.9 120.8 8.7 2.9 -10.8 56 56 A V E -I 45 0B 2 -11,-2.2 -11,-1.6 -2,-0.6 2,-0.5 -0.870 31.1-119.0-124.1 154.2 11.7 4.6 -12.4 57 57 A R E -IJ 44 77B 71 20,-2.8 20,-2.2 -2,-0.3 2,-0.8 -0.775 27.0-138.2 -93.7 139.9 12.6 5.9 -15.8 58 58 A Q E +IJ 43 76B 34 -15,-2.2 -15,-1.8 -2,-0.5 2,-0.5 -0.786 22.2 175.7-108.6 118.0 15.5 4.3 -17.6 59 59 A Y E - J 0 75B 23 16,-2.0 16,-2.3 -2,-0.8 3,-0.4 -0.911 15.8-152.4-111.5 123.1 18.0 6.3 -19.5 60 60 A D E + 0 0 64 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.532 67.6 18.1 -95.8 158.7 21.0 4.7 -21.0 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.851 75.0 165.1 47.1 43.5 24.5 6.0 -21.8 62 62 A I E - J 0 73B 23 11,-2.2 11,-2.2 -3,-0.4 2,-0.5 -0.692 34.8-129.2 -78.8 130.7 24.2 8.9 -19.5 63 63 A L E + J 0 72B 84 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.701 33.1 178.0 -81.4 130.3 27.5 10.6 -18.7 64 64 A I E - J 0 71B 0 7,-3.3 7,-2.5 -2,-0.5 2,-0.6 -0.953 22.8-148.2-134.9 147.6 28.2 11.1 -15.1 65 65 A E E -EJ 14 70B 51 -51,-2.0 -51,-2.3 -2,-0.4 2,-0.6 -0.910 12.8-170.5-116.1 119.9 30.9 12.5 -13.1 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-2.2 -2,-0.6 -53,-0.2 -0.887 72.5 -32.3-114.8 111.1 31.6 11.1 -9.7 67 67 A C T 3 S- 0 0 48 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.959 127.9 -42.3 42.6 54.2 34.0 12.9 -7.5 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.298 117.5 112.1 84.4 -19.2 36.1 14.0 -10.6 69 69 A H E < - J 0 66B 69 -3,-2.2 -3,-3.4 24,-0.0 2,-0.4 -0.776 59.1-141.6 -94.5 127.1 35.8 10.7 -12.3 70 70 A K E + J 0 65B 133 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.2 -0.699 26.0 166.1 -84.6 140.9 33.8 10.3 -15.5 71 71 A A E - J 0 64B 5 -7,-2.5 -7,-3.3 -2,-0.4 2,-0.4 -0.977 23.2-145.8-142.7 151.3 31.8 7.3 -16.2 72 72 A I E + J 0 63B 92 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.984 43.1 105.7-119.9 133.5 29.0 6.5 -18.8 73 73 A G E - J 0 62B 13 -11,-2.2 -11,-2.2 -2,-0.4 2,-0.4 -0.988 63.3 -42.3-174.7-169.1 26.2 4.2 -18.0 74 74 A T E - 0 0 42 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.673 44.8-173.6 -80.9 131.4 22.6 3.5 -17.1 75 75 A V E - J 0 59B 0 -16,-2.3 -16,-2.0 -2,-0.4 2,-0.4 -0.968 10.5-153.2-123.6 133.9 20.8 5.8 -14.7 76 76 A L E -gJ 32 58B 2 -45,-2.4 -43,-3.1 -2,-0.4 2,-0.4 -0.828 10.0-155.4 -99.5 139.9 17.4 5.3 -13.3 77 77 A V E +gJ 33 57B 3 -20,-2.2 -20,-2.8 -2,-0.4 -43,-0.2 -0.947 35.3 99.1-120.5 143.7 15.4 8.3 -12.2 78 78 A G S S- 0 0 0 -45,-2.9 2,-2.6 -2,-0.4 -43,-0.4 -0.995 73.5 -34.7 175.5-177.3 12.6 8.2 -9.7 79 79 A P S S+ 0 0 73 0, 0.0 -45,-0.1 0, 0.0 -23,-0.0 -0.284 71.9 144.0 -78.5 63.1 11.0 8.5 -6.3 80 80 A T - 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