==== 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 18-MAY-95 1HPX . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.N.BHAT,J.W.ERICKSON . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9864.0 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 12 6.1 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 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 . 2 3 2 0 0 2 2 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 93 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 157.3 11.7 15.4 29.3 2 2 A Q E -A 198 0A 120 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.998 360.0-162.1-122.7 126.6 8.1 15.2 28.2 3 3 A I E -A 197 0A 32 194,-2.7 194,-2.6 -2,-0.4 2,-0.1 -0.932 5.2-150.7-113.0 123.0 7.4 14.3 24.6 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.408 15.5-130.3 -84.7 167.9 4.1 15.0 23.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.161 76.3 106.0-114.3 22.2 2.8 12.8 20.2 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.890 94.6 26.6 -60.8 -39.4 1.8 15.4 17.6 7 7 A Q S S- 0 0 147 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.660 110.7 -77.1-108.6 170.6 4.8 14.3 15.7 8 8 A R - 0 0 137 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.583 49.2-116.6 -68.6 135.2 6.7 10.9 15.7 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.498 50.8 163.9 -80.3 73.9 8.8 10.7 18.9 10 10 A L E +D 23 0B 63 -2,-2.1 13,-0.2 13,-0.2 2,-0.2 -0.799 7.4 171.5 -92.4 132.0 12.2 10.6 17.3 11 11 A V E -D 22 0B 19 11,-2.4 11,-1.7 -2,-0.4 2,-0.4 -0.727 35.5 -93.7-128.4 175.6 15.3 11.4 19.5 12 12 A T E -D 21 0B 74 -2,-0.2 55,-1.6 9,-0.2 2,-0.3 -0.812 39.1-175.7 -98.3 137.7 19.1 11.2 19.2 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.0 -2,-0.4 2,-0.5 -0.865 16.2-141.9-119.3 160.4 20.8 8.1 20.3 14 14 A K E +DE 19 65B 72 51,-1.7 51,-1.7 -2,-0.3 2,-0.4 -0.987 23.1 166.6-123.9 127.9 24.5 7.3 20.4 15 15 A I E > S-D 18 0B 3 3,-2.4 3,-1.1 -2,-0.5 49,-0.1 -0.994 77.8 -6.5-138.2 126.7 25.8 3.9 19.6 16 16 A G T 3 S- 0 0 72 47,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.873 128.8 -59.8 52.9 40.8 29.5 3.4 19.1 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.717 114.1 111.1 61.6 21.9 30.1 7.2 19.3 18 18 A Q E < -D 15 0B 93 -3,-1.1 -3,-2.4 2,-0.0 2,-0.3 -0.961 62.7-131.8-122.7 145.2 27.8 8.0 16.4 19 19 A L E +D 14 0B 114 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.739 28.2 171.3 -95.5 144.3 24.5 9.7 16.7 20 20 A K E -D 13 0B 29 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.4 -0.941 32.6-114.2-140.7 162.1 21.3 8.5 15.1 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.833 38.4 174.9 -97.8 150.4 17.8 9.3 15.1 22 22 A A E -D 11 0B 0 -11,-1.7 -11,-2.4 -2,-0.4 2,-0.4 -0.985 29.0-118.1-152.7 149.2 15.4 6.7 16.5 23 23 A L E -Df 10 84B 12 60,-3.1 62,-3.1 -2,-0.3 2,-0.7 -0.751 21.9-131.6 -93.9 137.3 11.8 6.4 17.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.5 -2,-0.4 62,-0.1 -0.808 33.5-174.9 -89.8 118.7 10.7 5.8 20.8 25 25 A D > - 0 0 16 60,-2.8 3,-1.4 -2,-0.7 62,-0.3 -0.874 28.4-179.3-126.4 103.6 8.2 3.0 20.5 26 26 A T T 3 S+ 0 0 0 -2,-0.5 98,-0.1 1,-0.3 -1,-0.1 0.550 87.3 63.8 -73.8 -4.7 6.2 1.5 23.3 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.578 87.0 81.9 -92.9 -11.6 4.7 -0.9 20.9 28 28 A A < - 0 0 17 -3,-1.4 59,-3.1 57,-0.2 60,-0.2 -0.819 56.3-166.0-100.2 131.2 8.0 -2.6 20.1 29 29 A D S S+ 0 0 59 -2,-0.5 59,-0.8 57,-0.2 2,-0.2 0.754 77.5 41.1 -78.1 -25.0 9.2 -5.3 22.5 30 30 A D S S- 0 0 49 57,-0.1 2,-0.5 58,-0.1 57,-0.2 -0.712 83.7-114.3-118.6 165.7 12.6 -5.2 20.9 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.931 31.0-169.9-102.8 124.6 15.1 -2.6 19.7 32 32 A V E -gH 76 84B 7 52,-1.2 52,-3.0 -2,-0.5 2,-0.3 -0.977 3.7-171.9-119.9 123.2 15.7 -2.7 15.9 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.1 -2,-0.5 47,-0.2 -0.852 30.4 -93.9-118.5 151.1 18.4 -0.7 14.3 34 34 A E E -g 78 0B 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.096 63.5 -69.9 -56.5 152.3 19.3 -0.1 10.7 35 35 A E S S+ 0 0 102 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.197 71.3 146.6 -49.7 125.9 21.9 -2.2 9.1 36 36 A M - 0 0 23 -3,-0.2 2,-0.9 2,-0.0 -3,-0.1 -0.969 49.4-111.8-154.0 159.3 25.4 -1.6 10.5 37 37 A S + 0 0 115 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.813 37.7 177.3-106.6 99.0 28.4 -3.6 11.1 38 38 A L - 0 0 32 -2,-0.9 2,-0.2 1,-0.0 -2,-0.0 -0.677 29.8-121.8 -86.0 147.5 29.1 -4.0 14.8 39 39 A P S S+ 0 0 114 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.517 72.3 71.2 -78.8 159.3 31.9 -6.1 16.1 40 40 A G S S- 0 0 39 -2,-0.2 2,-0.3 19,-0.0 19,-0.0 -0.704 84.8 -59.3 115.3 177.4 30.7 -8.6 18.3 41 41 A R - 0 0 223 -2,-0.3 19,-0.5 19,-0.2 2,-0.3 -0.710 47.3-172.4-108.7 147.7 28.8 -11.8 18.2 42 42 A W - 0 0 132 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.961 17.0-148.7-142.2 161.8 25.4 -12.4 16.8 43 43 A K E -I 58 0B 100 15,-1.6 15,-3.0 -2,-0.3 2,-0.2 -0.930 32.1-108.9-121.3 152.8 22.6 -14.8 16.5 44 44 A P E +I 57 0B 104 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.559 44.4 169.2 -72.9 144.4 20.1 -15.1 13.7 45 45 A K E -I 56 0B 70 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.982 27.2-142.3-150.4 158.1 16.6 -14.1 14.5 46 46 A M E -I 55 0B 101 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.997 18.2-171.1-124.1 131.5 13.2 -13.3 12.8 47 47 A I E -I 54 0B 18 7,-1.9 7,-2.0 -2,-0.4 2,-0.5 -0.908 8.9-147.3-123.5 148.6 10.8 -10.5 14.0 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.939 23.4 155.3-125.8 132.1 7.4 -9.8 12.9 49 49 A G E > -I 52 0B 23 3,-3.1 3,-1.7 -2,-0.5 100,-0.1 -0.468 61.5 -43.8-131.7-149.6 5.5 -6.7 12.6 50 50 A I T 3 S+ 0 0 28 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.828 133.5 30.6 -58.3 -42.1 2.6 -5.4 10.6 51 51 A G T 3 S- 0 0 27 99,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.354 122.1 -84.5-101.0 8.1 3.4 -6.7 7.3 52 52 A G E < -I 49 0B 23 -3,-1.7 -3,-3.1 98,-0.5 2,-0.3 -0.929 63.9 -30.0 125.6-156.8 5.2 -9.9 8.3 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.753 39.0-170.9-114.0 149.7 8.7 -11.0 9.3 54 54 A I E -I 47 0B 29 -7,-2.0 -7,-1.9 -2,-0.3 2,-0.4 -0.948 29.0-109.7-132.1 156.8 12.2 -9.9 8.5 55 55 A K E +I 46 0B 158 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.723 40.5 172.9 -89.1 137.2 15.6 -11.4 9.3 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.4 -0.924 31.1-123.4-137.4 157.8 17.8 -9.6 11.8 57 57 A R E -IJ 44 77B 44 20,-2.6 20,-2.9 -2,-0.3 2,-0.6 -0.899 27.0-142.3-102.7 134.9 21.1 -10.2 13.6 58 58 A Q E -IJ 43 76B 28 -15,-3.0 -15,-1.6 -2,-0.4 2,-0.4 -0.906 17.1-174.6-104.4 119.9 20.9 -10.1 17.4 59 59 A Y E - J 0 75B 7 16,-3.0 16,-2.3 -2,-0.6 3,-0.3 -0.903 15.5-141.5-109.4 138.3 23.7 -8.6 19.3 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.2 -0.728 69.2 13.7-101.4 155.3 23.7 -8.7 23.1 61 61 A Q E S+ 0 0 157 -2,-0.3 2,-0.4 1,-0.2 13,-0.2 0.839 71.3 165.5 56.7 47.2 24.8 -6.1 25.6 62 62 A I E - J 0 73B 30 11,-3.2 11,-2.4 -3,-0.3 2,-0.5 -0.755 30.0-138.9 -91.6 134.9 25.0 -3.0 23.4 63 63 A L E + J 0 72B 66 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.850 29.0 169.4 -90.2 127.8 25.2 0.3 25.2 64 64 A I E - J 0 71B 0 7,-2.3 7,-2.1 -2,-0.5 2,-0.5 -0.935 24.3-140.6-124.7 154.1 23.2 3.0 23.7 65 65 A E E -EJ 14 70B 42 -51,-1.7 -51,-1.7 -2,-0.3 2,-0.6 -0.988 10.0-164.5-122.4 133.8 22.4 6.4 25.1 66 66 A I E > S-EJ 13 69B 0 3,-2.4 3,-1.8 -2,-0.5 -53,-0.2 -0.948 76.6 -26.3-114.5 108.4 19.0 8.0 24.6 67 67 A C T 3 S- 0 0 63 -55,-1.6 -1,-0.2 -2,-0.6 -54,-0.1 0.924 130.1 -44.8 45.2 51.1 18.9 11.7 25.4 68 68 A G T 3 S+ 0 0 59 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.395 114.7 115.3 82.9 -1.6 21.8 11.4 27.7 69 69 A H E < - J 0 66B 72 -3,-1.8 -3,-2.4 2,-0.0 2,-0.2 -0.888 59.3-133.0-107.0 129.1 20.7 8.3 29.5 70 70 A K E + J 0 65B 125 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.509 26.5 172.3 -81.0 145.7 22.6 5.0 29.2 71 71 A A E - 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