==== 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-FEB-92 1HIV . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR N.THANKI,A.WLODAWER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.7 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 . 26 13.1 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 . 5 2.5 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 1 2 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 0 0 PARALLEL BRIDGES PER LADDER . 2 3 2 0 1 1 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 85 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.9 -2.2 6.9 34.5 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.983 360.0-165.3-112.7 116.4 1.5 6.4 34.5 3 3 A V E -A 197 0A 32 194,-3.0 194,-2.3 -2,-0.5 2,-0.2 -0.934 4.3-154.1-116.1 122.0 2.3 3.2 32.4 4 4 A T E -A 196 0A 73 -2,-0.6 3,-0.4 192,-0.2 192,-0.2 -0.564 14.4-134.0 -86.8 162.9 5.7 1.7 32.7 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 0.143 74.9 108.7-108.0 15.5 7.2 -0.4 29.8 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.781 94.7 26.8 -62.5 -28.3 8.5 -3.4 31.7 7 7 A Q S S- 0 0 161 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.754 112.1 -75.2-121.6 176.1 5.5 -5.2 30.0 8 8 A R - 0 0 122 -2,-0.2 2,-2.6 1,-0.1 119,-0.1 -0.513 50.5-116.8 -70.9 127.2 3.6 -4.4 26.7 9 9 A P + 0 0 3 0, 0.0 15,-1.9 0, 0.0 2,-0.4 -0.236 51.2 166.3 -71.2 73.0 1.4 -1.4 27.3 10 10 A L E +D 23 0B 71 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.748 7.4 174.5 -92.8 133.2 -2.0 -3.1 26.7 11 11 A V E -D 22 0B 14 11,-2.3 11,-2.5 -2,-0.4 2,-0.4 -0.702 34.1 -99.6-133.3 166.7 -5.2 -1.4 27.7 12 12 A T E -D 21 0B 72 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.779 37.5-171.3 -91.2 132.2 -8.9 -2.0 27.4 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.6 -2,-0.4 2,-0.4 -0.898 15.3-146.1-125.8 153.3 -10.8 -0.2 24.7 14 14 A K E +DE 19 65B 100 51,-1.8 51,-2.3 -2,-0.3 2,-0.3 -0.984 31.2 154.6-122.5 127.4 -14.4 -0.0 23.9 15 15 A I E > +D 18 0B 2 3,-2.8 3,-2.7 -2,-0.4 49,-0.1 -0.973 66.2 2.3-156.9 136.6 -15.5 0.2 20.3 16 16 A G T 3 S- 0 0 58 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.657 130.8 -60.9 60.0 20.7 -18.6 -0.8 18.5 17 17 A G T 3 S+ 0 0 58 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.558 115.7 116.9 83.1 14.3 -19.9 -1.7 21.9 18 18 A Q E < -D 15 0B 106 -3,-2.7 -3,-2.8 2,-0.0 2,-0.4 -0.931 61.4-135.7-115.4 144.8 -17.1 -4.3 22.3 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.766 35.0 163.7 -92.5 137.3 -14.3 -4.4 24.8 20 20 A K E -D 13 0B 55 -7,-2.6 -7,-3.0 -2,-0.4 2,-0.4 -0.901 37.7-115.6-145.9 167.2 -10.9 -5.4 23.3 21 21 A E E +D 12 0B 117 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.910 36.3 178.7-104.5 139.3 -7.3 -5.1 24.4 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.3 -0.964 26.7-119.9-141.8 149.0 -5.0 -2.8 22.3 23 23 A L E -Df 10 84B 7 60,-2.9 62,-3.3 -2,-0.3 2,-0.7 -0.776 20.5-129.8 -88.8 139.1 -1.4 -1.8 22.5 24 24 A L E - f 0 85B 0 -15,-1.9 2,-0.6 -2,-0.3 62,-0.1 -0.789 37.1-177.1 -88.5 121.2 -0.4 1.9 23.0 25 25 A D > - 0 0 10 60,-2.7 3,-1.2 -2,-0.7 62,-0.3 -0.913 28.7-177.9-129.2 107.5 2.1 2.3 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.2 -1,-0.1 0.508 85.2 66.1 -76.3 -11.3 4.0 5.5 19.7 27 27 A G T 3 S+ 0 0 7 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.368 89.7 86.2 -86.1 4.1 5.8 4.0 16.6 28 28 A A < - 0 0 0 -3,-1.2 59,-3.0 57,-0.2 60,-0.2 -0.922 60.3-164.4-111.6 121.9 2.4 3.9 14.9 29 29 A D S S+ 0 0 29 172,-3.4 59,-1.5 -2,-0.5 2,-0.3 0.910 77.1 23.6 -63.9 -41.1 1.0 6.9 13.0 30 30 A D S S- 0 0 47 171,-0.3 2,-0.5 57,-0.2 57,-0.2 -0.769 86.3 -96.3-123.3 166.8 -2.5 5.5 13.0 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.798 36.4-175.4 -90.4 123.4 -4.8 3.1 14.8 32 32 A V E -gH 76 84B 0 52,-1.1 52,-2.3 -2,-0.5 2,-0.3 -0.990 2.2-178.7-124.3 119.4 -5.1 -0.3 13.4 33 33 A L E -g 77 0B 0 43,-2.7 45,-2.4 -2,-0.4 47,-0.2 -0.722 31.5 -98.6-115.5 160.9 -7.5 -2.9 14.7 34 34 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.255 66.6 -54.7 -71.5 162.9 -8.1 -6.5 13.7 35 35 A E S S+ 0 0 116 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.160 75.6 139.9 -43.6 117.2 -11.0 -7.5 11.5 36 36 A M - 0 0 24 -3,-0.1 2,-0.6 2,-0.0 -3,-0.1 -0.948 53.7-107.1-155.9 156.8 -14.3 -6.3 12.9 37 37 A S - 0 0 114 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.835 37.1-174.6 -91.3 118.9 -17.5 -4.9 11.3 38 38 A L - 0 0 12 -2,-0.6 2,-0.0 2,-0.1 39,-0.0 -0.845 30.7-103.8-111.8 151.3 -17.8 -1.2 12.1 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.272 77.6 18.7 -68.3 155.8 -20.9 0.8 11.1 40 40 A G S S- 0 0 67 19,-0.1 2,-0.3 2,-0.0 -2,-0.1 -0.278 96.1 -20.0 89.6-164.6 -20.7 3.1 8.1 41 41 A R - 0 0 200 19,-0.1 19,-0.6 -2,-0.1 2,-0.3 -0.536 51.0-173.6 -87.3 140.6 -18.6 3.7 5.1 42 42 A W E -I 59 0B 115 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.958 11.6-152.5-132.8 160.4 -15.1 2.5 4.6 43 43 A K E -I 58 0B 87 15,-1.3 15,-2.6 -2,-0.3 2,-0.1 -0.990 26.7-113.8-131.7 137.1 -12.4 3.1 1.9 44 44 A P E +I 57 0B 63 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.371 42.7 169.8 -66.6 144.3 -9.6 0.6 1.1 45 45 A K E -I 56 0B 96 11,-3.3 11,-3.4 -2,-0.1 2,-0.4 -0.964 28.7-127.1-155.0 160.5 -6.1 1.8 1.9 46 46 A M E +I 55 0B 101 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.937 26.1 178.4-113.5 137.5 -2.5 0.5 2.1 47 47 A I E -I 54 0B 14 7,-2.5 7,-3.1 -2,-0.4 2,-0.3 -0.946 16.8-133.7-136.2 156.2 -0.2 0.9 5.1 48 48 A G E +I 53 0B 4 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.780 22.7 165.0-115.0 152.9 3.3 -0.2 5.9 49 49 A G E > -I 52 0B 4 3,-1.8 3,-0.5 101,-0.3 102,-0.1 -0.601 60.6 -72.5-144.6-171.0 5.0 -1.9 8.9 50 50 A I T 3 S+ 0 0 44 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.645 132.9 47.9 -71.1 -20.3 8.4 -3.6 9.4 51 51 A G T 3 S- 0 0 24 99,-2.4 2,-0.3 1,-0.3 100,-0.3 0.530 120.6 -98.5 -91.2 -16.9 7.2 -6.6 7.4 52 52 A G E < -I 49 0B 22 98,-0.8 -3,-1.8 -3,-0.5 2,-0.4 -0.962 58.4 -23.9 136.6-154.9 5.8 -4.6 4.4 53 53 A F E +I 48 0B 133 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.786 47.7 179.6-106.4 137.6 2.4 -3.3 3.1 54 54 A I E -I 47 0B 19 -7,-3.1 -7,-2.5 -2,-0.4 2,-0.4 -0.895 27.7-113.9-131.7 168.4 -0.9 -4.5 3.9 55 55 A K E +I 46 0B 111 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.840 35.9 175.0-102.9 137.8 -4.4 -3.5 2.8 56 56 A V E -I 45 0B 3 -11,-3.4 -11,-3.3 -2,-0.4 2,-0.4 -0.835 32.3-116.7-139.3 168.0 -6.9 -2.1 5.3 57 57 A R E -IJ 44 77B 52 20,-2.3 20,-2.5 -2,-0.3 2,-0.5 -0.863 31.1-140.4 -99.2 137.0 -10.3 -0.7 5.4 58 58 A Q E -IJ 43 76B 45 -15,-2.6 -15,-1.3 -2,-0.4 2,-0.5 -0.920 16.7-173.1-108.9 122.3 -10.5 3.0 6.6 59 59 A Y E -IJ 42 75B 7 16,-3.3 16,-3.1 -2,-0.5 3,-0.4 -0.962 11.8-152.0-114.9 127.2 -13.3 4.2 8.9 60 60 A D E + 0 0 77 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.649 67.1 13.9 -97.0 156.2 -13.6 7.9 9.7 61 61 A Q E S+ 0 0 152 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.856 76.3 165.3 52.0 49.8 -15.0 9.5 12.8 62 62 A I E - J 0 73B 21 11,-3.4 11,-2.2 -3,-0.4 2,-0.4 -0.822 34.2-131.3 -99.3 134.6 -15.3 6.4 15.0 63 63 A L E + J 0 72B 82 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.610 31.9 174.0 -85.0 132.0 -15.8 6.8 18.7 64 64 A I E - J 0 71B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.997 22.3-147.6-136.4 142.6 -13.4 4.8 20.8 65 65 A E E -EJ 14 70B 63 -51,-2.3 -51,-1.8 -2,-0.4 2,-0.6 -0.971 12.3-168.6-111.8 123.9 -13.0 4.8 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-2.8 -2,-0.5 -53,-0.2 -0.957 77.7 -24.2-114.4 111.0 -9.5 4.1 25.8 67 67 A X T 3 S- 0 0 68 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.906 128.6 -53.5 53.3 42.7 -9.2 3.4 29.6 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.408 113.2 122.7 70.5 0.7 -12.4 5.4 29.7 69 69 A H E < - J 0 66B 65 -3,-2.8 -3,-3.4 1,-0.0 -1,-0.2 -0.883 60.8-126.4 -93.8 132.0 -11.1 8.4 27.8 70 70 A K E + J 0 65B 124 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.435 29.6 175.9 -80.6 138.8 -13.1 9.3 24.6 71 71 A A E - J 0 64B 1 -7,-2.2 -7,-3.1 -2,-0.2 2,-0.4 -0.988 13.1-164.8-140.3 140.5 -11.5 9.6 21.2 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.979 45.3 95.1-130.5 114.7 -13.3 10.2 17.9 73 73 A G E - J 0 62B 9 -11,-2.2 -11,-3.4 -2,-0.4 2,-0.4 -0.933 68.6 -32.0-175.1-168.0 -11.1 9.6 14.9 74 74 A T E - 0 0 35 -2,-0.3 -43,-0.6 -13,-0.2 2,-0.4 -0.615 41.5-172.2 -79.0 134.9 -9.9 7.3 12.2 75 75 A V E -gJ 31 59B 0 -16,-3.1 -16,-3.3 -2,-0.4 2,-0.4 -0.988 10.6-154.4-127.9 129.5 -9.6 3.6 12.6 76 76 A L E -gJ 32 58B 5 -45,-2.7 -43,-2.7 -2,-0.4 2,-0.5 -0.890 11.6-156.7 -96.3 132.4 -8.0 1.2 10.0 77 77 A V E +gJ 33 57B 0 -20,-2.5 -20,-2.3 -2,-0.4 -43,-0.2 -0.985 40.3 101.2-114.3 125.6 -9.4 -2.4 10.2 78 78 A G S S- 0 0 1 -45,-2.4 2,-2.1 -2,-0.5 -43,-0.4 -0.960 76.3 -38.9-177.3-169.8 -7.0 -5.2 8.8 79 79 A P + 0 0 88 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.371 66.5 153.1 -78.3 62.2 -4.5 -8.0 9.4 80 80 A T - 0 0 9 -2,-2.1 -45,-0.1 -47,-0.2 3,-0.1 -0.652 52.1-129.8 -89.0 142.9 -2.5 -6.6 12.3 81 81 A P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.792 93.2 6.4 -59.1 -28.1 -0.8 -9.0 14.7 82 82 A V S S- 0 0 50 -50,-0.1 2,-0.1 -59,-0.0 -50,-0.1 -0.992 87.9 -92.2-149.8 156.7 -2.4 -6.9 17.5 83 83 A N - 0 0 10 -62,-0.4 -60,-2.9 -2,-0.3 2,-0.4 -0.473 51.9-166.5 -65.2 126.3 -4.9 -4.0 18.1 84 84 A I E -fH 23 32B 7 -52,-2.3 -52,-1.1 -62,-0.3 2,-0.6 -0.991 21.7-149.9-129.4 137.6 -2.7 -0.9 18.1 85 85 A I E -f 24 0B 0 -62,-3.3 -60,-2.7 -2,-0.4 -57,-0.2 -0.953 28.3-167.2-101.3 113.0 -3.6 2.6 19.2 86 86 A G >> - 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