==== 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 1QBU . 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) . 9840.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.4 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 . 0 0.0 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 . 30 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 0 1 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 3 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 0 PARALLEL BRIDGES PER LADDER . 3 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 81 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 177.9 -12.3 38.7 30.0 2 2 A Q E -A 198 0A 120 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.865 360.0-160.4 -98.8 133.3 -13.8 37.0 27.0 3 3 A V E -A 197 0A 23 194,-3.1 194,-2.8 -2,-0.5 2,-0.4 -0.949 2.7-156.8-109.3 130.7 -11.9 34.2 25.4 4 4 A T E > -A 196 0A 58 -2,-0.5 3,-0.9 192,-0.2 192,-0.2 -0.839 20.8-130.9 -97.8 148.3 -12.8 33.1 21.9 5 5 A L T 3 S+ 0 0 1 190,-0.8 186,-0.2 -2,-0.4 191,-0.1 0.167 78.9 106.3 -90.5 23.5 -11.7 29.7 21.1 6 6 A W T 3 S+ 0 0 181 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.783 92.6 26.8 -70.6 -19.5 -10.0 30.4 17.9 7 7 A Q S < S- 0 0 139 -3,-0.9 180,-0.0 3,-0.0 -4,-0.0 -0.785 114.0 -68.7-126.2 175.8 -6.8 29.9 19.7 8 8 A R - 0 0 112 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.506 45.5-122.3 -68.5 132.2 -6.0 27.8 22.8 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.525 50.0 169.4 -72.6 85.0 -7.7 29.3 25.8 10 10 A L E -D 23 0B 88 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.767 10.1-175.5-101.2 143.1 -4.4 29.6 27.6 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.8 -2,-0.4 2,-0.4 -0.976 26.4-113.2-144.1 158.4 -4.2 31.6 30.7 12 12 A T E +D 21 0B 96 -2,-0.3 55,-3.1 9,-0.2 2,-0.4 -0.723 36.3 180.0 -89.0 131.0 -1.5 32.7 33.1 13 13 A I E -DE 20 66B 5 7,-2.7 7,-2.5 -2,-0.4 2,-0.5 -0.982 21.0-154.6-133.2 149.3 -1.6 31.2 36.6 14 14 A K E +DE 19 65B 89 51,-2.8 51,-3.2 -2,-0.4 2,-0.5 -0.994 20.8 174.6-116.7 122.7 0.5 31.6 39.7 15 15 A I E > -DE 18 64B 0 3,-2.6 3,-2.8 -2,-0.5 49,-0.2 -0.990 65.8 -20.0-126.3 123.0 0.5 28.6 42.0 16 16 A G T 3 S- 0 0 49 47,-0.9 -1,-0.1 -2,-0.5 3,-0.1 0.856 128.4 -45.8 56.3 36.9 2.6 28.3 45.0 17 17 A G T 3 S+ 0 0 61 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.314 116.9 109.7 92.6 -13.5 5.1 30.9 44.0 18 18 A Q E < -D 15 0B 57 -3,-2.8 -3,-2.6 0, 0.0 2,-0.4 -0.796 59.1-141.9-112.9 140.7 5.4 29.5 40.5 19 19 A L E +D 14 0B 133 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.856 35.0 149.9-100.1 136.0 4.3 31.0 37.3 20 20 A K E -D 13 0B 54 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.4 -0.861 38.2-124.3-146.2 173.4 2.9 28.6 34.6 21 21 A E E -D 12 0B 118 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.973 29.5-173.7-129.2 148.1 0.3 28.8 31.9 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.4 -0.892 26.2-106.5-143.3 162.3 -2.6 26.5 31.7 23 23 A L E -Df 10 84B 5 60,-3.6 62,-3.6 -2,-0.3 2,-0.8 -0.761 25.8-132.9 -96.4 135.2 -5.5 25.6 29.5 24 24 A L E - f 0 85B 1 -15,-3.0 2,-0.6 -2,-0.4 62,-0.1 -0.803 34.4-176.6 -83.1 116.8 -9.0 26.6 30.5 25 25 A D > - 0 0 15 60,-2.3 3,-0.8 -2,-0.8 62,-0.3 -0.857 26.9-176.3-126.1 107.1 -10.8 23.5 30.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.2 -1,-0.1 0.655 85.6 61.7 -71.2 -12.9 -14.5 23.1 30.4 27 27 A G T 3 S+ 0 0 6 96,-0.1 -1,-0.2 81,-0.1 2,-0.2 0.795 88.7 82.9 -78.4 -28.7 -14.4 19.5 29.7 28 28 A A < - 0 0 20 -3,-0.8 59,-2.6 57,-0.3 60,-0.1 -0.509 60.3-159.1 -86.3 145.4 -12.2 18.6 32.6 29 29 A D S S+ 0 0 65 57,-0.2 59,-2.4 -2,-0.2 2,-0.2 0.916 75.4 27.1 -87.0 -44.9 -13.6 18.1 36.0 30 30 A D S S- 0 0 58 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.676 84.8-106.0-114.4 170.8 -10.5 18.7 38.1 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.3 -2,-0.2 2,-0.5 -0.818 33.9-170.5 -96.9 128.0 -7.4 20.7 37.5 32 32 A V E -gH 76 84B 4 52,-1.0 52,-2.3 -2,-0.5 2,-0.3 -0.982 3.6-172.8-129.5 131.5 -4.2 18.7 36.7 33 33 A L E -g 77 0B 0 43,-2.9 45,-3.1 -2,-0.5 47,-0.2 -0.851 29.6-100.1-121.2 149.6 -0.8 20.1 36.6 34 34 A E S S- 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.170 70.9 -59.7 -58.8 161.1 2.6 18.9 35.6 35 35 A E S S+ 0 0 99 42,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.166 72.4 163.0 -52.8 130.9 4.9 17.9 38.4 36 36 A M - 0 0 8 -3,-0.2 2,-1.5 2,-0.1 -3,-0.0 -0.992 45.1-110.1-154.3 150.0 5.5 20.7 40.8 37 37 A S + 0 0 103 -2,-0.3 -2,-0.0 2,-0.1 0, 0.0 -0.671 47.1 165.0 -92.8 92.1 6.7 21.3 44.3 38 38 A L - 0 0 10 -2,-1.5 2,-2.8 2,-0.1 -2,-0.1 -0.780 53.3 -72.1-101.7 154.0 3.7 22.2 46.2 39 39 A P S S- 0 0 116 0, 0.0 2,-1.1 0, 0.0 -2,-0.1 -0.184 70.2 -92.1 -55.8 65.0 3.7 22.2 50.0 40 40 A G S S+ 0 0 47 -2,-2.8 2,-0.3 19,-0.0 -2,-0.1 -0.567 81.8 79.3 108.5 -87.9 3.6 18.7 51.1 41 41 A R + 0 0 133 -2,-1.1 19,-0.4 19,-0.1 2,-0.3 -0.614 45.7 154.0 -88.4 143.0 0.7 16.4 51.9 42 42 A W - 0 0 113 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.979 38.9-121.7-151.7 161.6 -1.4 14.7 49.3 43 43 A K E -I 58 0B 115 15,-2.4 15,-3.5 -2,-0.3 2,-0.3 -0.835 36.8-115.5 -98.4 153.2 -3.7 11.7 48.8 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.712 48.0 161.1 -83.6 137.4 -2.7 9.3 46.0 45 45 A K E -I 56 0B 79 11,-2.8 11,-2.9 -2,-0.3 2,-0.3 -0.938 32.1-138.4-149.8 169.3 -5.2 9.2 43.1 46 46 A M E -I 55 0B 126 -2,-0.3 2,-0.3 9,-0.3 9,-0.3 -0.995 15.8-162.0-130.5 140.9 -5.8 8.3 39.5 47 47 A I E -I 54 0B 27 7,-2.2 7,-2.5 -2,-0.3 2,-0.4 -0.881 14.8-127.7-120.8 161.0 -7.7 10.2 36.8 48 48 A G E +I 53 0B 50 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.848 36.4 147.4-111.6 142.5 -9.2 9.1 33.5 49 49 A G - 0 0 28 3,-2.2 2,-0.5 -2,-0.4 3,-0.2 -0.626 58.4 -54.5-145.6-162.5 -8.6 10.7 30.2 50 50 A I S S+ 0 0 23 100,-0.3 102,-0.6 -2,-0.2 99,-0.5 -0.783 124.1 24.8 -94.5 129.2 -8.3 9.7 26.6 51 51 A G B S-K 151 0C 40 -2,-0.5 2,-0.4 128,-0.3 102,-0.3 -0.055 126.8 -57.6 107.7 -35.6 -5.8 7.0 26.3 52 52 A G S S- 0 0 23 98,-0.6 -3,-2.2 -3,-0.2 2,-0.3 -0.996 70.5 -49.3 157.5-156.7 -6.0 5.7 29.8 53 53 A F E -I 48 0B 160 -2,-0.4 2,-0.3 98,-0.2 -5,-0.2 -0.842 37.9-157.3-115.1 154.8 -5.6 6.7 33.3 54 54 A I E -I 47 0B 21 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.5 -0.839 17.1-124.6-123.7 173.7 -2.9 8.5 35.0 55 55 A K E +I 46 0B 161 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.3 -0.961 33.9 176.5-125.4 125.4 -1.8 8.6 38.6 56 56 A V E -I 45 0B 5 -11,-2.9 -11,-2.8 -2,-0.5 2,-0.6 -0.871 33.7-114.9-134.9 161.2 -1.6 11.9 40.5 57 57 A R E -IJ 44 77B 58 20,-2.9 20,-2.6 -2,-0.3 2,-0.9 -0.887 30.8-144.7-102.7 117.8 -1.0 13.5 43.9 58 58 A Q E -IJ 43 76B 51 -15,-3.5 -15,-2.4 -2,-0.6 2,-0.4 -0.757 20.7-179.7 -92.2 105.8 -4.0 15.1 45.1 59 59 A Y E - J 0 75B 13 16,-2.4 16,-2.2 -2,-0.9 2,-0.3 -0.836 9.6-159.9-101.5 144.8 -3.2 18.2 47.1 60 60 A D E + 0 0 62 -2,-0.4 14,-0.2 -19,-0.4 3,-0.1 -0.748 63.3 35.5-119.8 166.3 -6.0 20.1 48.5 61 61 A Q E S+ 0 0 126 -2,-0.3 2,-0.5 1,-0.2 13,-0.2 0.896 72.6 158.7 57.7 41.5 -6.2 23.7 49.7 62 62 A I E - J 0 73B 17 11,-3.3 11,-3.0 -3,-0.2 2,-0.4 -0.837 30.8-147.2 -97.7 137.5 -4.0 25.0 47.1 63 63 A L E + J 0 72B 83 -2,-0.5 -47,-0.9 9,-0.2 2,-0.4 -0.841 20.9 179.2-105.2 137.4 -4.4 28.7 46.4 64 64 A I E -EJ 15 71B 0 7,-2.1 7,-1.5 -2,-0.4 2,-0.7 -0.996 29.2-137.4-141.2 141.2 -3.8 29.8 42.9 65 65 A E E -EJ 14 70B 60 -51,-3.2 -51,-2.8 -2,-0.4 2,-0.6 -0.936 26.0-165.4-100.4 119.9 -4.0 33.1 41.1 66 66 A I E > -EJ 13 69B 0 3,-2.7 3,-3.0 -2,-0.7 2,-0.8 -0.950 67.3 -33.9-112.1 117.1 -5.7 32.4 37.9 67 67 A C T 3 S- 0 0 51 -55,-3.1 -2,-0.1 -2,-0.6 -56,-0.0 -0.608 127.3 -41.3 64.4-103.9 -5.3 35.1 35.4 68 68 A G T 3 S+ 0 0 53 -2,-0.8 -1,-0.3 -55,-0.0 2,-0.2 0.062 126.5 84.4-131.4 24.8 -5.4 37.8 38.0 69 69 A H E < - J 0 66B 69 -3,-3.0 -3,-2.7 2,-0.0 2,-0.3 -0.661 67.2-132.4-117.4 173.6 -8.1 36.4 40.2 70 70 A K E + J 0 65B 128 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.2 -0.931 23.0 168.2-138.2 162.2 -7.9 33.7 42.9 71 71 A A E - J 0 64B 6 -7,-1.5 -7,-2.1 -2,-0.3 2,-0.4 -0.954 26.0-133.6-155.3 157.7 -9.5 30.6 44.1 72 72 A I E + J 0 63B 72 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.979 46.8 125.3-117.6 141.6 -8.6 27.9 46.6 73 73 A G E - J 0 62B 10 -11,-3.0 -11,-3.3 -2,-0.4 2,-0.4 -0.955 58.2 -67.4-167.8-171.8 -9.0 24.3 45.5 74 74 A T E - 0 0 35 -2,-0.3 -43,-0.5 -14,-0.2 2,-0.4 -0.811 41.9-167.3 -92.2 134.5 -7.7 20.9 45.0 75 75 A V E -gJ 31 59B 0 -16,-2.2 -16,-2.4 -2,-0.4 2,-0.5 -0.939 11.9-145.3-119.8 151.6 -5.1 20.5 42.4 76 76 A L E -gJ 32 58B 0 -45,-2.3 -43,-2.9 -2,-0.4 2,-0.5 -0.947 13.9-161.6-113.2 123.5 -3.9 17.2 41.1 77 77 A V E +gJ 33 57B 0 -20,-2.6 -20,-2.9 -2,-0.5 -43,-0.2 -0.913 35.2 113.4-114.5 130.7 -0.2 17.1 40.2 78 78 A G S S- 0 0 2 -45,-3.1 2,-2.3 -2,-0.5 -22,-0.2 -0.933 75.1 -51.8-179.1-178.1 1.0 14.4 37.9 79 79 A P + 0 0 60 0, 0.0 -45,-0.2 0, 0.0 -2,-0.1 -0.331 66.2 154.3 -85.5 62.8 2.4 13.8 34.5 80 80 A T - 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