==== 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 13-APR-92 1AAQ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.LEWIS . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9599.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 34.7 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.5 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 2 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 PARALLEL BRIDGES PER LADDER . 2 2 5 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 1 1 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 92 0, 0.0 198,-1.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 162.9 -28.1 31.4 -0.7 2 2 A Q E -A 198 0A 142 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.813 360.0-161.4 -91.6 133.1 -25.8 32.0 2.3 3 3 A I E -A 197 0A 32 194,-3.3 194,-1.6 -2,-0.4 2,-0.3 -0.978 3.0-155.1-110.8 124.4 -24.5 28.7 3.7 4 4 A T E > -A 196 0A 79 -2,-0.5 3,-0.6 192,-0.2 192,-0.2 -0.718 18.5-127.2 -93.3 164.6 -23.1 28.8 7.3 5 5 A L T 3 S+ 0 0 2 190,-0.6 186,-0.2 -2,-0.3 191,-0.1 0.134 76.0 108.2-108.5 30.1 -20.6 26.1 8.2 6 6 A W T 3 S+ 0 0 174 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.733 91.5 32.0 -71.9 -22.1 -22.0 24.5 11.4 7 7 A Q S < S- 0 0 155 -3,-0.6 0, 0.0 3,-0.0 0, 0.0 -0.824 112.2 -77.6-121.7 168.2 -22.9 21.4 9.3 8 8 A R - 0 0 126 -2,-0.3 2,-1.4 1,-0.1 119,-0.1 -0.591 50.8-116.9 -62.5 134.3 -21.1 20.0 6.3 9 9 A P + 0 0 5 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.601 49.8 171.9 -80.1 87.6 -22.2 22.3 3.3 10 10 A L E +D 23 0B 80 -2,-1.4 2,-0.2 13,-0.2 13,-0.2 -0.841 7.9 177.9-103.6 142.2 -24.0 19.5 1.3 11 11 A V E -D 22 0B 15 11,-2.3 11,-2.1 -2,-0.3 2,-0.4 -0.817 31.1-103.4-136.8 161.3 -26.1 20.3 -1.9 12 12 A T E -D 21 0B 85 -2,-0.2 55,-1.9 9,-0.2 2,-0.4 -0.818 32.5-169.4 -92.0 133.1 -28.1 18.3 -4.6 13 13 A I E -DE 20 66B 1 7,-2.5 7,-1.9 -2,-0.4 2,-0.5 -0.931 14.5-152.1-117.0 140.5 -26.6 17.6 -8.1 14 14 A K E +DE 19 65B 68 51,-1.7 51,-2.6 -2,-0.4 2,-0.3 -0.996 32.3 156.3-108.4 124.2 -28.5 16.2 -11.2 15 15 A I E > +D 18 0B 1 3,-2.3 3,-0.9 -2,-0.5 49,-0.1 -0.910 64.1 1.5-147.5 117.0 -25.8 14.4 -13.4 16 16 A G T 3 S- 0 0 40 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.712 127.7 -57.9 81.7 25.3 -26.6 11.6 -15.9 17 17 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.395 119.9 109.7 75.6 -0.1 -30.4 11.5 -15.4 18 18 A Q E < -D 15 0B 63 -3,-0.9 -3,-2.3 0, 0.0 2,-0.3 -0.849 61.9-139.6-119.3 148.8 -29.5 10.8 -11.7 19 19 A L E +D 14 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.725 30.8 155.6-106.0 140.2 -29.7 12.8 -8.5 20 20 A K E -D 13 0B 44 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.4 -0.930 37.9-109.5-149.7 179.8 -27.0 12.8 -5.8 21 21 A E E -D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.947 31.5-175.6-117.1 135.1 -25.6 14.8 -2.9 22 22 A A E -D 11 0B 0 -11,-2.1 -11,-2.3 -2,-0.4 2,-0.4 -0.975 23.8-125.9-133.2 146.9 -22.2 16.5 -3.0 23 23 A L E -Df 10 84B 3 60,-2.8 62,-2.1 -2,-0.3 2,-0.8 -0.809 25.9-126.5 -85.0 127.5 -20.1 18.5 -0.5 24 24 A L E - f 0 85B 1 -15,-2.4 2,-0.6 -2,-0.4 62,-0.1 -0.652 34.5-170.3 -79.4 116.7 -19.0 22.0 -1.7 25 25 A D > - 0 0 0 60,-2.0 3,-1.1 -2,-0.8 62,-0.3 -0.863 25.7-177.1-115.2 106.3 -15.2 21.9 -1.2 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.2 99,-0.1 0.728 87.2 59.6 -73.2 -16.3 -13.0 25.0 -1.5 27 27 A G T 3 S+ 0 0 0 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.222 89.7 83.0 -95.7 21.7 -9.8 22.9 -0.9 28 28 A A < - 0 0 0 -3,-1.1 59,-3.0 57,-0.1 60,-0.2 -0.977 55.0-169.2-124.4 116.7 -10.4 20.6 -3.9 29 29 A D S S+ 0 0 31 172,-2.3 59,-1.2 -2,-0.5 2,-0.3 0.867 75.6 45.7 -68.0 -34.9 -9.2 21.8 -7.3 30 30 A D S S- 0 0 35 171,-0.8 2,-0.6 57,-0.2 57,-0.2 -0.745 86.0-117.3-111.1 147.4 -11.0 19.0 -9.3 31 31 A T E -g 75 0B 2 43,-0.5 45,-1.8 -2,-0.3 2,-0.5 -0.788 34.7-171.1 -83.3 122.5 -14.6 17.7 -8.9 32 32 A V E -gH 76 84B 0 52,-1.0 52,-2.7 -2,-0.6 2,-0.3 -0.967 3.4-173.7-123.4 127.4 -14.4 13.9 -7.9 33 33 A L E -g 77 0B 2 43,-2.7 45,-2.4 -2,-0.5 47,-0.2 -0.899 28.3-111.6-117.8 144.1 -17.6 11.8 -7.8 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.239 66.4 -50.7 -67.9 166.9 -17.7 8.2 -6.5 35 35 A E S S+ 0 0 126 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.088 74.8 156.7 -49.7 122.9 -18.4 5.5 -9.0 36 36 A M - 0 0 19 -3,-0.2 2,-1.2 2,-0.0 -20,-0.0 -0.950 48.8 -89.7-145.9 164.7 -21.4 6.2 -11.3 37 37 A S + 0 0 88 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.599 55.7 156.3 -81.3 88.4 -22.9 5.3 -14.8 38 38 A L - 0 0 27 -2,-1.2 2,-0.2 2,-0.1 -2,-0.0 -0.919 28.2-138.3-115.4 144.3 -21.6 7.8 -17.3 39 39 A P + 0 0 108 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.569 54.3 38.0 -98.9 161.8 -21.2 7.4 -21.1 40 40 A G S S- 0 0 40 -2,-0.2 2,-0.3 19,-0.1 -2,-0.1 -0.752 88.4 -45.4 106.6-156.7 -18.6 8.3 -23.6 41 41 A R + 0 0 207 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.773 49.6 169.3-121.5 160.7 -14.9 8.2 -23.5 42 42 A W - 0 0 88 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.945 27.3-112.8-161.0 162.1 -12.5 9.4 -20.9 43 43 A K E -I 58 0B 107 15,-1.9 15,-3.6 -2,-0.3 2,-0.1 -0.838 29.0-112.2-107.2 151.6 -8.8 9.3 -19.9 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.528 48.0 159.0 -58.9 150.0 -6.9 7.6 -16.9 45 45 A K E -I 56 0B 78 11,-1.3 11,-2.7 -2,-0.1 2,-0.4 -0.931 32.3-127.7-165.9 170.8 -5.5 10.2 -14.5 46 46 A M E -I 55 0B 98 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.990 17.0-162.8-138.0 138.2 -4.4 10.3 -10.8 47 47 A I E -I 54 0B 5 7,-2.1 7,-2.6 -2,-0.4 2,-0.3 -0.922 11.3-136.6-123.8 147.9 -5.4 12.7 -8.0 48 48 A G E +I 53 0B 12 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.758 30.2 150.4-102.9 154.0 -3.8 13.5 -4.7 49 49 A G E > -I 52 0B 6 3,-2.9 3,-0.7 -2,-0.3 2,-0.3 -0.636 56.1 -51.9-149.2-155.9 -5.5 14.0 -1.3 50 50 A I T 3 S+ 0 0 10 1,-0.2 99,-0.2 -2,-0.2 130,-0.1 -0.701 126.4 16.7 -88.3 140.0 -4.7 13.5 2.4 51 51 A G T 3 S- 0 0 29 128,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.639 127.6 -37.4 78.5 5.4 -3.6 10.0 3.0 52 52 A G E < -I 49 0B 27 -3,-0.7 -3,-2.9 100,-0.1 2,-0.3 -0.967 59.5 -70.4 152.9-169.1 -2.8 9.2 -0.7 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.939 36.6-163.3-136.4 138.5 -3.2 9.3 -4.4 54 54 A I E -I 47 0B 21 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.5 -0.927 23.2-119.5-130.9 159.6 -5.9 7.5 -6.5 55 55 A K E +I 46 0B 130 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.841 41.0 174.5 -94.8 127.5 -6.4 6.5 -10.1 56 56 A V E -I 45 0B 4 -11,-2.7 -11,-1.3 -2,-0.5 2,-0.5 -0.750 30.5-116.9-125.2 172.8 -9.6 8.2 -11.5 57 57 A R E -IJ 44 77B 69 20,-2.5 20,-1.9 -2,-0.2 2,-0.7 -0.964 27.3-140.2-118.8 128.9 -11.3 8.3 -14.9 58 58 A Q E -IJ 43 76B 36 -15,-3.6 -15,-1.9 -2,-0.5 2,-0.3 -0.792 19.3-178.4 -97.3 120.3 -11.5 11.7 -16.5 59 59 A Y E - J 0 75B 4 16,-2.5 16,-1.3 -2,-0.7 2,-0.2 -0.837 11.3-156.4-106.2 142.8 -14.6 12.8 -18.5 60 60 A D E + 0 0 80 -19,-0.5 14,-0.2 -2,-0.3 13,-0.1 -0.701 66.7 25.3-108.8 171.8 -14.7 16.2 -20.2 61 61 A Q E S+ 0 0 146 -2,-0.2 13,-0.2 1,-0.1 -1,-0.1 0.557 77.7 169.0 56.8 23.4 -17.7 18.3 -21.2 62 62 A I E - J 0 73B 21 11,-2.3 2,-0.9 -3,-0.1 11,-0.7 -0.156 38.6-122.1 -72.2 149.7 -20.4 16.9 -18.6 63 63 A I E + J 0 72B 82 9,-0.1 2,-0.5 7,-0.1 -47,-0.5 -0.751 39.6 171.3 -89.3 109.4 -24.0 18.3 -17.8 64 64 A I E - J 0 71B 3 7,-2.1 7,-1.5 -2,-0.9 2,-0.6 -0.986 19.1-163.3-113.9 124.3 -23.9 19.0 -14.1 65 65 A E E -EJ 14 70B 53 -51,-2.6 -51,-1.7 -2,-0.5 2,-0.7 -0.929 11.5-170.3-100.7 112.9 -26.9 20.9 -12.4 66 66 A I E > -EJ 13 69B 0 3,-2.3 3,-1.6 -2,-0.6 -53,-0.2 -0.895 70.0 -29.4-115.8 108.4 -25.7 22.2 -9.0 67 67 A C T 3 S- 0 0 54 -55,-1.9 -1,-0.2 -2,-0.7 -54,-0.1 0.963 126.1 -47.6 49.6 56.4 -28.4 23.6 -6.8 68 68 A G T 3 S+ 0 0 64 -56,-0.2 2,-0.4 -3,-0.2 -1,-0.3 0.366 116.7 106.8 75.5 -6.2 -30.4 24.7 -9.9 69 69 A H E < - J 0 66B 68 -3,-1.6 -3,-2.3 24,-0.0 2,-0.3 -0.829 64.2-132.6-100.6 149.6 -27.6 26.4 -11.8 70 70 A K E + J 0 65B 136 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.725 29.0 167.0-100.6 156.8 -26.1 24.6 -14.8 71 71 A A E - J 0 64B 6 -7,-1.5 -7,-2.1 -2,-0.3 2,-0.4 -0.971 22.4-145.7-161.7 159.0 -22.5 24.1 -15.6 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.1 -0.991 40.2 107.4-138.6 124.1 -20.2 22.1 -17.9 73 73 A G E - J 0 62B 12 -11,-0.7 -11,-2.3 -2,-0.4 2,-0.5 -0.911 62.9 -44.0-165.8-161.0 -16.8 20.7 -17.1 74 74 A T E - 0 0 45 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.827 45.7-171.1 -91.4 125.9 -14.4 17.9 -16.3 75 75 A V E -gJ 31 59B 1 -16,-1.3 -16,-2.5 -2,-0.5 2,-0.5 -0.936 10.1-153.5-123.7 136.6 -15.7 15.4 -13.8 76 76 A L E -gJ 32 58B 1 -45,-1.8 -43,-2.7 -2,-0.4 2,-0.5 -0.962 8.3-164.9-117.6 118.9 -13.4 12.7 -12.3 77 77 A V E +gJ 33 57B 0 -20,-1.9 -20,-2.5 -2,-0.5 -43,-0.2 -0.941 37.3 112.2-108.0 134.5 -15.3 9.6 -11.3 78 78 A G S S- 0 0 1 -45,-2.4 2,-1.1 -2,-0.5 -43,-0.5 -0.918 76.1 -43.1-177.6-167.0 -13.2 7.4 -9.1 79 79 A P + 0 0 73 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.361 69.5 146.6 -82.6 53.6 -13.0 6.0 -5.5 80 80 A T - 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