==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-AUG-05 2AOD . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR Y.TIE,P.I.BOROSS,Y.F.WANG,L.GADDIS,F.LIU,X.CHEN,J.TOZSER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9814.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 2 1 3 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 84 0, 0.0 198,-1.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 160.9 -0.1 38.9 17.9 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.953 360.0-160.1-101.9 119.7 -0.0 36.8 21.0 3 3 A I E -A 197 0A 32 194,-3.4 194,-2.4 -2,-0.6 2,-0.1 -0.903 2.3-152.6-107.7 115.1 0.9 33.3 20.0 4 4 A T - 0 0 69 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.344 14.5-132.1 -77.7 168.1 0.0 30.5 22.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.142 73.7 108.8-119.2 21.5 2.1 27.3 22.5 6 6 A W S S+ 0 0 177 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.801 92.6 24.3 -64.5 -27.9 -0.5 24.6 22.4 7 7 A K S S- 0 0 162 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.814 110.7 -70.5-129.2 167.5 0.7 23.9 18.8 8 8 A R - 0 0 149 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.437 51.2-117.3 -60.7 134.4 3.9 24.6 16.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.540 49.4 169.9 -80.4 81.0 4.3 28.4 16.3 10 10 A L E +D 23 0B 71 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.768 6.0 173.6 -93.1 135.9 4.2 28.4 12.6 11 11 A V E -D 22 0B 20 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.904 33.9-105.0-135.9 163.8 3.9 31.5 10.5 12 12 A T E -D 21 0B 89 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.782 38.3-173.9 -87.8 134.7 4.0 32.6 6.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.4 2,-0.4 -0.853 18.7-144.9-120.7 157.4 7.1 34.3 5.7 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.6 -2,-0.3 2,-0.4 -0.994 28.9 161.2-122.8 124.7 8.1 36.0 2.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.4 49,-0.1 -0.990 67.0 -4.8-144.3 129.7 11.8 35.6 1.5 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.814 129.6 -56.3 56.9 34.4 13.4 36.1 -1.9 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.465 116.5 113.6 78.9 4.6 9.9 36.7 -3.4 18 18 A Q E < -D 15 0B 79 -3,-2.3 -3,-2.4 2,-0.0 2,-0.4 -0.881 62.0-135.5-113.7 138.4 8.7 33.3 -2.1 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.782 34.4 166.0 -89.9 136.1 6.1 32.5 0.5 20 20 A K E -D 13 0B 33 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.946 36.1-116.8-140.8 160.9 7.1 29.8 3.0 21 21 A E E -D 12 0B 126 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.862 38.5-179.6 -94.8 139.9 6.0 28.4 6.3 22 22 A A E -D 11 0B 2 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.4 -0.981 26.6-122.2-146.9 152.8 8.4 28.8 9.2 23 23 A L E -Df 10 84B 13 60,-2.7 62,-2.8 -2,-0.3 2,-0.8 -0.793 21.1-133.3 -91.6 125.7 8.8 27.9 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.747 32.9-174.8 -80.0 112.3 9.4 30.7 15.4 25 25 A D > - 0 0 2 60,-2.8 3,-1.9 -2,-0.8 62,-0.3 -0.865 26.3-178.6-121.6 97.1 12.2 29.2 17.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.684 87.9 63.3 -64.0 -16.7 13.5 31.0 20.6 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.375 87.6 86.1 -87.7 4.8 16.0 28.1 20.9 28 28 A A < - 0 0 0 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.914 57.2-164.7-109.2 125.1 17.7 29.0 17.6 29 29 A D S S+ 0 0 38 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.852 78.3 34.9 -66.5 -36.5 20.4 31.5 17.4 30 30 A D S S- 0 0 28 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.741 83.2-109.5-121.1 163.7 20.1 31.8 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.853 34.0-169.4 -97.9 128.4 17.5 31.7 10.9 32 32 A V E -gH 76 84B 0 52,-1.9 52,-3.1 -2,-0.4 2,-0.3 -0.989 4.5-176.4-130.2 122.7 17.6 28.6 8.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 3,-0.2 -0.906 29.6-104.9-121.3 144.7 15.7 28.0 5.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.079 68.2 -52.4 -57.1 164.5 15.4 25.1 3.1 35 35 A E S S+ 0 0 115 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.118 80.8 133.0 -50.7 128.5 17.3 25.2 -0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.931 55.5 -93.3-165.7 163.0 16.5 28.3 -2.2 37 37 A S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.714 39.5 176.7 -85.9 138.3 18.3 31.0 -4.2 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.977 29.2-109.2-136.4 153.4 19.4 34.2 -2.5 39 39 A P S S+ 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.375 71.4 31.4 -78.1 155.7 21.3 37.1 -3.8 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.213 92.6 -44.3 97.0 178.8 24.9 38.1 -2.8 41 41 A R - 0 0 238 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.467 54.6-166.0 -82.8 157.6 28.0 36.3 -1.7 42 42 A W E -I 59 0B 133 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.918 12.2-153.6-138.1 166.7 27.9 33.6 0.9 43 43 A K E -I 58 0B 114 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.982 30.3-103.3-137.4 150.6 30.2 31.6 3.1 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.399 37.2 178.0 -74.7 154.1 29.8 28.1 4.5 45 45 A K E -I 56 0B 74 11,-2.1 11,-2.9 -2,-0.1 2,-0.5 -0.984 22.9-139.8-145.7 149.5 28.8 27.4 8.2 46 46 A M E -I 55 0B 127 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 23.0-173.1-111.4 134.2 28.2 24.3 10.2 47 47 A I E -I 54 0B 1 7,-2.4 7,-2.3 -2,-0.5 2,-0.3 -0.961 4.4-161.9-128.0 142.2 25.2 24.5 12.7 48 48 A G E +I 53 0B 0 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.830 24.3 130.0-129.5 164.5 24.3 22.0 15.2 49 49 A G E > -I 52 0B 6 3,-1.9 3,-2.2 -2,-0.3 2,-0.1 -0.828 67.8 -6.9-176.3-154.0 21.4 20.9 17.4 50 50 A I T 3 S+ 0 0 11 1,-0.3 101,-2.1 -2,-0.2 102,-0.8 -0.425 133.2 22.4 -62.8 134.8 19.7 17.6 18.3 51 51 A G T 3 S- 0 0 29 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.323 121.6 -91.5 89.6 -8.0 21.0 15.0 16.0 52 52 A G E < -I 49 0B 27 -3,-2.2 -3,-1.9 100,-0.2 2,-0.3 -0.798 64.7 -24.8 109.3-149.4 24.3 16.8 15.2 53 53 A F E -I 48 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.749 37.4-167.1-115.0 152.2 25.4 19.3 12.5 54 54 A I E -I 47 0B 23 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.955 26.0-118.3-129.4 155.2 24.5 20.3 9.0 55 55 A K E +I 46 0B 150 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.789 38.2 173.2 -94.0 134.1 26.3 22.4 6.5 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.851 33.1-113.4-133.5 166.0 24.7 25.6 5.3 57 57 A R E -IJ 44 77B 47 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.934 28.8-141.7-101.9 127.5 25.3 28.7 3.2 58 58 A Q E -IJ 43 76B 29 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.4 -0.851 19.6-178.4 -95.3 119.6 25.4 32.0 5.1 59 59 A Y E -IJ 42 75B 13 16,-2.7 16,-2.5 -2,-0.6 3,-0.3 -0.931 12.9-149.7-114.4 134.9 23.9 35.1 3.3 60 60 A D E + 0 0 78 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.677 66.8 22.5-103.9 162.1 23.9 38.5 5.0 61 61 A Q E S+ 0 0 148 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.883 76.8 160.9 56.2 46.6 21.6 41.5 4.8 62 62 A I E - J 0 73B 10 11,-3.0 11,-2.0 -3,-0.3 2,-0.5 -0.836 33.7-136.6 -99.0 133.5 18.6 39.5 3.7 63 63 A I E - J 0 72B 108 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.760 24.1-179.9 -92.1 131.5 15.1 40.9 4.1 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.3 -2,-0.5 2,-0.6 -0.984 22.6-145.2-125.7 139.8 12.3 38.7 5.4 65 65 A E E -EJ 14 70B 74 -51,-2.6 -51,-2.2 -2,-0.4 2,-0.6 -0.937 20.6-167.6 -99.1 118.5 8.7 39.4 6.0 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-1.9 -2,-0.6 -53,-0.2 -0.947 69.9 -32.3-115.8 109.9 7.6 37.4 9.1 67 67 A A T 3 S- 0 0 42 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.870 128.5 -43.4 44.6 44.1 3.9 37.3 9.6 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.418 118.9 107.8 89.8 -3.9 3.6 40.8 8.1 69 69 A H E < - J 0 66B 69 -3,-1.9 -3,-3.0 2,-0.0 2,-0.2 -0.944 61.6-137.9-114.8 123.4 6.6 42.3 9.9 70 70 A K E + J 0 65B 164 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.535 26.2 168.4 -86.7 143.7 9.8 43.0 8.0 71 71 A A E - J 0 64B 8 -7,-2.3 -7,-2.9 -2,-0.2 2,-0.4 -0.982 20.0-147.6-143.8 153.4 13.3 42.3 9.3 72 72 A I E + J 0 63B 70 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.982 41.2 98.2-124.6 141.6 16.7 42.2 7.8 73 73 A G E - 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