==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ASPARTYL PROTEASE 25-APR-97 1QBR . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.ALA,C.-H.CHANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 72 36.4 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 . 26 13.1 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 . 8 4.0 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 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 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 1 4 0 0 3 1 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 86 0, 0.0 198,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-176.2 -13.0 39.1 30.1 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.977 360.0-162.0-126.6 126.5 -14.3 37.4 26.9 3 3 A V E -A 197 0A 28 194,-3.0 194,-2.4 -2,-0.5 2,-0.3 -0.921 6.8-154.4-109.9 124.4 -12.5 34.7 25.0 4 4 A T E > -A 196 0A 67 -2,-0.6 3,-0.7 192,-0.2 192,-0.1 -0.630 26.0-125.6 -78.0 152.0 -13.3 33.7 21.4 5 5 A L T 3 S+ 0 0 2 190,-0.7 186,-0.2 -2,-0.3 185,-0.1 0.059 83.4 102.9 -97.7 28.4 -12.2 30.2 20.7 6 6 A W T 3 S+ 0 0 190 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.627 90.7 30.8 -79.1 -16.3 -10.1 30.9 17.7 7 7 A Q S < S- 0 0 132 -3,-0.7 -4,-0.0 180,-0.0 0, 0.0 -0.867 107.4 -83.6-130.7 165.3 -7.0 30.5 19.9 8 8 A R - 0 0 96 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.588 44.5-119.3 -71.9 136.7 -6.5 28.3 22.9 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.539 48.9 169.0 -79.2 87.4 -7.9 30.1 25.9 10 10 A L E -D 23 0B 72 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.752 8.2-179.3 -95.9 148.9 -4.7 30.2 27.9 11 11 A V E -D 22 0B 19 11,-2.5 11,-2.1 -2,-0.3 2,-0.5 -0.963 29.0-103.7-147.0 161.8 -4.2 32.3 30.9 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.9 9,-0.2 2,-0.4 -0.712 36.0-177.6 -89.2 128.3 -1.6 33.2 33.5 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.9 -2,-0.5 2,-0.5 -0.917 17.5-151.0-121.0 155.0 -1.8 31.7 36.8 14 14 A K E +DE 19 65B 94 51,-2.7 51,-2.2 -2,-0.4 2,-0.4 -0.994 26.3 163.6-122.1 125.8 0.3 32.1 39.9 15 15 A I E > -D 18 0B 2 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.975 64.1 -6.6-146.4 124.4 0.5 29.1 42.2 16 16 A G T 3 S- 0 0 48 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.850 129.9 -55.1 66.1 26.9 2.9 28.3 44.9 17 17 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.286 115.3 116.2 88.5 -15.0 4.9 31.3 44.0 18 18 A Q E < -D 15 0B 66 -3,-2.3 -3,-2.6 1,-0.0 2,-0.6 -0.583 60.1-134.0-104.4 161.0 5.3 30.2 40.4 19 19 A L E +D 14 0B 132 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.916 35.1 161.8-111.4 115.4 4.0 31.7 37.2 20 20 A K E -D 13 0B 32 -7,-2.9 -7,-3.4 -2,-0.6 2,-0.3 -0.894 35.5-126.9-129.4 164.4 2.4 29.4 34.7 21 21 A E E -D 12 0B 115 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.831 34.4-177.1-104.1 153.0 0.2 29.4 31.7 22 22 A A E -D 11 0B 0 -11,-2.1 -11,-2.5 -2,-0.3 2,-0.5 -0.981 26.8-111.4-153.6 153.6 -2.9 27.3 31.8 23 23 A L E -Df 10 84B 3 60,-2.9 62,-3.4 -2,-0.3 2,-0.6 -0.744 23.7-134.5 -92.3 129.8 -5.8 26.2 29.7 24 24 A L E - f 0 85B 1 -15,-2.8 2,-0.5 -2,-0.5 62,-0.2 -0.736 33.3-171.0 -80.9 123.5 -9.3 27.3 30.7 25 25 A D > + 0 0 12 60,-3.0 3,-1.4 -2,-0.6 62,-0.4 -0.806 30.6 177.5-134.4 100.9 -11.3 24.1 30.3 26 26 A T T 3 S+ 0 0 0 -2,-0.5 61,-0.2 1,-0.3 -1,-0.1 0.816 87.9 54.8 -66.6 -28.4 -15.0 23.7 30.5 27 27 A G T 3 S+ 0 0 13 96,-0.1 2,-0.6 81,-0.1 -1,-0.3 0.491 90.3 87.4 -85.3 2.1 -14.9 20.0 29.8 28 28 A A < - 0 0 21 -3,-1.4 59,-3.1 57,-0.2 60,-0.2 -0.888 59.8-161.1-106.7 125.2 -12.6 19.2 32.6 29 29 A D S S+ 0 0 53 -2,-0.6 59,-1.2 57,-0.2 2,-0.3 0.807 74.5 26.7 -72.6 -29.6 -14.1 18.6 35.9 30 30 A D S S- 0 0 50 57,-0.2 2,-0.5 58,-0.1 57,-0.2 -0.782 82.4-107.3-125.6 170.5 -11.0 19.2 38.0 31 31 A T - 0 0 0 43,-0.5 45,-2.1 -2,-0.3 2,-0.4 -0.857 33.8-180.0 -99.7 133.3 -7.8 21.2 37.7 32 32 A V E -gH 76 84B 7 52,-1.6 52,-2.3 -2,-0.5 2,-0.3 -0.997 5.0-168.0-136.6 127.9 -4.6 19.3 37.0 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.9 -2,-0.4 47,-0.2 -0.780 28.7-100.7-111.0 159.1 -1.3 20.9 36.7 34 34 A E - 0 0 82 -2,-0.3 -1,-0.2 43,-0.2 2,-0.1 -0.092 64.1 -62.3 -62.7 172.7 1.9 19.6 35.5 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.345 72.7 142.1 -61.3 136.6 4.5 18.5 38.0 36 36 A M - 0 0 15 -3,-0.1 2,-0.7 -2,-0.1 -3,-0.0 -0.960 55.1 -85.5-161.9 171.2 5.8 21.3 40.2 37 37 A S + 0 0 88 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.790 45.2 172.2 -93.2 122.3 6.8 21.6 43.7 38 38 A L - 0 0 20 -2,-0.7 2,-0.3 2,-0.1 -2,-0.0 -0.942 26.1-128.9-117.5 146.3 4.0 22.4 46.1 39 39 A P + 0 0 102 0, 0.0 2,-0.4 0, 0.0 -23,-0.0 -0.622 63.9 29.1 -84.2 152.8 4.5 22.4 49.8 40 40 A G S S- 0 0 71 -2,-0.3 2,-0.3 19,-0.0 -2,-0.1 -0.831 92.6 -26.2 117.2-145.0 2.4 20.6 52.2 41 41 A R + 0 0 172 -2,-0.4 19,-0.4 19,-0.1 2,-0.3 -0.828 50.1 161.4-119.8 154.1 0.4 17.4 52.2 42 42 A W - 0 0 112 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.912 20.9-144.6-152.5 176.9 -1.3 15.5 49.4 43 43 A K E -I 58 0B 97 15,-1.3 15,-3.6 -2,-0.3 2,-0.3 -0.964 31.7 -95.1-148.1 157.2 -2.7 12.1 48.7 44 44 A P E +I 57 0B 97 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.573 44.3 164.1 -82.2 142.1 -2.8 10.0 45.5 45 45 A K E -I 56 0B 66 11,-2.9 11,-3.2 -2,-0.3 2,-0.4 -0.859 25.2-135.7-139.7 171.1 -5.8 10.0 43.2 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.990 17.1-168.6-133.6 143.6 -6.4 8.8 39.6 47 47 A I E -I 54 0B 21 7,-2.8 7,-1.8 -2,-0.4 2,-0.2 -0.943 11.6-135.8-130.4 158.4 -8.2 10.6 36.9 48 48 A G E +I 53 0B 39 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.523 28.8 149.8-104.1 175.1 -9.5 9.7 33.5 49 49 A G E > -I 52 0B 27 3,-0.9 3,-1.3 -2,-0.2 2,-0.4 -0.908 59.5 -34.7-178.4-170.4 -9.3 11.4 30.3 50 50 A I T 3 S+ 0 0 22 -2,-0.3 102,-1.2 1,-0.3 99,-0.2 -0.539 127.8 3.0 -71.1 127.3 -9.2 10.5 26.6 51 51 A G T 3 S- 0 0 34 128,-0.5 2,-0.3 -2,-0.4 -1,-0.3 0.808 125.5 -21.7 68.0 22.5 -7.2 7.4 26.2 52 52 A G E < -I 49 0B 23 -3,-1.3 -3,-0.9 99,-0.2 2,-0.5 -0.835 64.3 -72.3 147.8-169.9 -6.5 6.7 29.8 53 53 A F E -I 48 0B 164 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.985 30.5-164.5-126.1 123.8 -6.0 7.2 33.4 54 54 A I E -I 47 0B 20 -7,-1.8 -7,-2.8 -2,-0.5 2,-0.4 -0.790 21.1-125.0-104.0 158.6 -3.2 9.0 35.0 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.847 37.7 176.9-101.6 135.5 -2.3 8.9 38.7 56 56 A V E -I 45 0B 5 -11,-3.2 -11,-2.9 -2,-0.4 2,-0.5 -0.864 28.6-117.8-137.0 160.2 -2.1 12.2 40.2 57 57 A R E -IJ 44 77B 76 20,-2.8 20,-2.8 -2,-0.3 2,-0.6 -0.926 25.7-140.7-115.7 139.6 -1.6 13.8 43.5 58 58 A Q E -IJ 43 76B 40 -15,-3.6 -15,-1.3 -2,-0.5 2,-0.4 -0.832 17.5-178.3-102.7 121.1 -4.2 15.8 45.2 59 59 A Y E - J 0 75B 3 16,-3.0 16,-2.4 -2,-0.6 3,-0.3 -0.949 14.4-154.5-111.2 135.6 -3.6 18.9 47.2 60 60 A D E + 0 0 45 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.678 68.8 24.5-104.4 162.5 -6.5 20.6 48.8 61 61 A Q E S+ 0 0 129 -2,-0.2 2,-0.5 1,-0.2 13,-0.2 0.755 73.7 161.7 56.2 34.1 -6.8 24.2 49.6 62 62 A I E - J 0 73B 29 11,-2.4 11,-1.8 -3,-0.3 2,-0.3 -0.686 35.6-133.2 -88.4 131.3 -4.3 25.6 47.2 63 63 A L E - J 0 72B 77 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.612 27.7-178.2 -72.3 133.0 -4.5 29.3 46.5 64 64 A I E - J 0 71B 0 7,-3.2 7,-2.5 -2,-0.3 2,-0.6 -1.000 19.5-153.5-135.8 136.9 -4.4 30.0 42.8 65 65 A E E -EJ 14 70B 56 -51,-2.2 -51,-2.7 -2,-0.4 2,-0.5 -0.962 17.7-170.1-109.4 127.1 -4.5 33.4 41.3 66 66 A I E > -EJ 13 69B 0 3,-2.4 3,-2.5 -2,-0.6 2,-1.6 -0.991 66.6 -33.6-131.1 115.7 -5.9 33.0 37.9 67 67 A C T 3 S- 0 0 71 -55,-2.9 -2,-0.1 -2,-0.5 3,-0.0 -0.532 129.6 -38.3 61.9 -88.0 -5.7 36.0 35.7 68 68 A G T 3 S+ 0 0 51 -2,-1.6 -1,-0.3 2,-0.0 2,-0.2 0.408 116.8 99.4-133.6 -2.6 -6.1 38.3 38.6 69 69 A H E < - J 0 66B 72 -3,-2.5 -3,-2.4 1,-0.0 2,-0.5 -0.563 63.1-132.6 -98.1 149.8 -8.6 36.6 40.8 70 70 A K E + J 0 65B 137 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.844 30.2 164.3 -98.2 140.1 -7.9 34.5 43.8 71 71 A A E - J 0 64B 3 -7,-2.5 -7,-3.2 -2,-0.5 2,-0.4 -0.972 20.7-150.9-142.2 156.1 -9.6 31.1 44.2 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.988 37.6 110.5-126.7 138.0 -8.7 28.3 46.6 73 73 A G E - J 0 62B 14 -11,-1.8 -11,-2.4 -2,-0.4 2,-0.3 -0.988 63.6 -46.1-176.7-173.5 -9.4 24.7 45.9 74 74 A T E - 0 0 33 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.602 45.7-172.2 -75.4 134.3 -8.1 21.3 45.1 75 75 A V E - J 0 59B 0 -16,-2.4 -16,-3.0 -2,-0.3 2,-0.5 -0.962 12.5-147.6-128.2 139.7 -5.4 21.0 42.5 76 76 A L E -gJ 32 58B 1 -45,-2.1 -43,-2.8 -2,-0.4 2,-0.5 -0.929 10.4-155.0-107.3 132.6 -4.2 17.7 41.1 77 77 A V E +gJ 33 57B 1 -20,-2.8 -20,-2.8 -2,-0.5 -43,-0.2 -0.940 37.5 111.9-112.9 132.8 -0.6 17.6 40.1 78 78 A G S S- 0 0 1 -45,-2.9 2,-2.9 -2,-0.5 -43,-0.2 -0.988 72.2 -48.3-178.8-178.7 0.5 15.1 37.6 79 79 A P + 0 0 83 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.237 67.7 149.1 -74.5 60.5 1.7 14.2 34.1 80 80 A T - 0 0 10 -2,-2.9 -45,-0.2 -47,-0.2 3,-0.1 -0.630 53.3-131.1 -84.0 153.6 -0.7 16.3 32.0 81 81 A P S S+ 0 0 91 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.769 91.0 16.3 -66.3 -24.3 0.6 17.6 28.8 82 82 A V S S- 0 0 36 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.995 86.6 -98.1-152.0 147.2 -0.7 21.0 29.8 83 83 A N - 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