==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-OCT-09 3K4V . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR F.M.OLAJUYIGBE,N.DEMITRI,J.O.AJELE,E.MAURIZIO,L.RANDACCIO,S. . 398 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19036.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 36.9 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 48 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 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 8 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 . 4 4 6 0 0 4 1 7 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 2 0 0 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 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 0 113 0, 0.0 198,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.2 8.6 -6.7 35.7 2 2 A Q E -A 198 0A 142 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.970 360.0-152.2-117.9 130.9 12.1 -5.8 34.9 3 3 A I E -A 197 0A 34 194,-3.2 194,-2.4 -2,-0.4 2,-0.2 -0.886 4.0-154.9 -99.5 119.3 13.0 -3.7 31.9 4 4 A T - 0 0 82 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.491 18.9-130.1 -87.2 175.3 16.5 -4.0 30.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 -2,-0.2 185,-0.1 0.038 74.9 109.3-118.1 27.1 17.7 -1.0 28.3 6 6 A W S S+ 0 0 180 184,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.807 91.6 28.1 -70.7 -29.3 18.7 -2.4 25.0 7 7 A K S S- 0 0 160 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.825 112.2 -74.2-119.6 165.6 15.7 -0.8 23.5 8 8 A R - 0 0 130 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.406 49.6-117.5 -57.2 134.1 13.8 2.4 24.5 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.478 51.0 169.1 -77.7 74.3 11.8 1.6 27.7 10 10 A L E +D 23 0B 72 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.706 6.1 171.8 -91.4 133.5 8.4 2.3 26.1 11 11 A V E -D 22 0B 20 11,-2.6 11,-2.7 -2,-0.4 2,-0.4 -0.897 35.4-101.2-134.8 164.5 5.2 1.3 27.8 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.737 39.4-174.2 -86.9 138.7 1.5 1.9 27.3 13 13 A I E -DE 20 66B 1 7,-3.3 7,-2.4 -2,-0.4 2,-0.5 -0.856 18.7-141.0-126.6 164.7 -0.1 4.5 29.4 14 14 A K E +DE 19 65B 88 51,-2.6 51,-2.5 -2,-0.3 2,-0.4 -0.989 29.4 159.8-126.1 118.8 -3.7 5.7 29.9 15 15 A I E > S-DE 18 64B 0 3,-2.2 3,-2.2 -2,-0.5 49,-0.1 -0.998 70.4 -0.1-142.0 134.2 -4.4 9.4 30.2 16 16 A G T 3 S- 0 0 51 47,-0.6 3,-0.1 -2,-0.4 48,-0.1 0.693 129.6 -62.2 65.2 12.9 -7.7 11.2 29.7 17 17 A G T 3 S+ 0 0 72 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.484 114.9 113.9 86.1 5.7 -9.2 7.8 28.8 18 18 A Q E < -D 15 0B 99 -3,-2.2 -3,-2.2 0, 0.0 2,-0.3 -0.882 64.5-128.7-114.5 136.2 -6.8 7.4 25.8 19 19 A L E +D 14 0B 119 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.669 36.2 163.9 -81.5 138.5 -4.0 4.9 25.4 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-3.3 -2,-0.3 2,-0.4 -0.897 36.5-114.3-141.3 168.3 -0.6 6.3 24.4 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.859 37.7 178.0-101.6 141.1 3.0 5.0 24.4 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.4 -0.988 28.4-114.3-147.9 157.2 5.5 6.8 26.8 23 23 A L E -Df 10 84B 13 60,-3.2 62,-3.0 -2,-0.3 2,-0.7 -0.782 22.1-131.9 -93.7 128.1 9.1 6.5 27.8 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.2 -0.734 35.8-173.6 -78.6 115.4 10.0 5.5 31.3 25 25 A D > + 0 0 1 60,-3.1 3,-1.7 -2,-0.7 62,-0.3 -0.826 30.1 177.0-128.5 99.1 12.6 8.2 32.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.727 86.0 61.9 -69.9 -17.8 14.7 8.3 35.2 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.413 89.2 84.1 -86.2 2.1 16.5 11.4 33.9 28 28 A A < - 0 0 0 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.895 59.4-161.1-107.5 129.4 13.3 13.5 33.9 29 29 A D S S+ 0 0 48 372,-2.6 59,-1.2 -2,-0.5 2,-0.2 0.833 77.9 34.0 -68.0 -33.1 12.1 15.2 37.0 30 30 A D S S- 0 0 46 371,-0.3 2,-0.5 57,-0.2 57,-0.1 -0.721 81.0-109.5-124.9 169.1 8.6 15.6 35.5 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.2 2,-0.5 -0.889 32.2-173.3-104.2 124.6 6.1 13.9 33.2 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.8 -2,-0.5 2,-0.4 -0.986 1.8-170.1-125.7 124.3 5.5 15.5 29.8 33 33 A I E -g 77 0B 0 43,-3.3 45,-2.4 -2,-0.5 47,-0.2 -0.881 30.9-100.8-115.5 145.0 2.8 14.3 27.4 34 34 A E - 0 0 38 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.130 61.6 -68.3 -54.7 154.5 2.4 15.4 23.7 35 35 A E S S+ 0 0 106 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.259 75.4 144.7 -54.7 132.4 -0.3 18.0 23.0 36 36 A M - 0 0 22 -3,-0.1 2,-0.6 2,-0.1 -3,-0.1 -0.933 57.5 -93.0-160.8 159.3 -3.7 16.6 23.6 37 37 A S + 0 0 118 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.775 51.1 172.5 -81.6 122.1 -7.1 17.6 24.8 38 38 A L - 0 0 15 -2,-0.6 2,-0.1 2,-0.1 -2,-0.1 -0.994 29.3-126.6-135.4 122.5 -7.1 16.8 28.5 39 39 A P + 0 0 102 0, 0.0 2,-0.2 0, 0.0 -23,-0.1 -0.447 64.1 71.8 -69.1 150.3 -9.9 17.8 30.9 40 40 A G S S- 0 0 51 -2,-0.1 2,-0.2 2,-0.0 -2,-0.1 -0.418 83.1 -68.0 128.7 156.7 -8.8 19.7 34.0 41 41 A R + 0 0 187 -2,-0.2 19,-0.6 19,-0.1 2,-0.3 -0.600 54.3 176.1 -71.4 138.2 -7.6 23.0 35.3 42 42 A W E -I 59 0B 112 -2,-0.2 17,-0.2 17,-0.2 34,-0.0 -0.878 19.7-154.9-136.6 171.2 -4.0 23.9 34.2 43 43 A K E -I 58 0B 95 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.984 33.9 -95.6-141.7 154.4 -1.5 26.8 34.4 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.460 45.9 167.2 -72.6 147.9 1.4 27.7 32.2 45 45 A K E -I 56 0B 84 11,-1.8 11,-3.3 -2,-0.1 2,-0.4 -0.961 30.7-131.5-150.7 152.2 4.9 26.6 33.0 46 46 A M E -I 55 0B 96 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.890 24.8-174.6-101.1 140.4 8.3 26.4 31.3 47 47 A I E -I 54 0B 5 7,-2.3 7,-2.6 -2,-0.4 2,-0.3 -0.985 10.0-148.3-132.6 146.8 10.2 23.1 31.6 48 48 A G E +I 53 0B 4 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.791 26.8 144.8-121.8 162.7 13.7 22.5 30.3 49 49 A G E > -I 52 0B 5 3,-2.3 3,-1.4 -2,-0.3 2,-0.2 -0.743 65.9 -31.7-158.3-155.4 15.9 19.8 28.9 50 50 A I T 3 S+ 0 0 16 1,-0.2 101,-2.1 -2,-0.2 102,-0.4 -0.594 129.9 32.5 -71.5 140.1 18.7 19.7 26.3 51 51 A G T 3 S- 0 0 36 128,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.271 123.8 -83.3 97.5 -15.1 18.1 22.4 23.7 52 52 A G E < -I 49 0B 29 -3,-1.4 -3,-2.3 100,-0.1 99,-0.3 -0.845 66.3 -36.1 119.6-157.5 16.4 24.8 26.2 53 53 A F E -I 48 0B 116 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.777 40.2-158.1-112.3 151.5 12.9 25.2 27.6 54 54 A I E -I 47 0B 23 -7,-2.6 -7,-2.3 -2,-0.3 2,-0.4 -0.911 24.5-114.8-122.6 156.4 9.4 24.7 26.2 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.752 42.9 171.5 -89.5 132.0 6.1 26.1 27.4 56 56 A V E -I 45 0B 5 -11,-3.3 -11,-1.8 -2,-0.4 2,-0.6 -0.819 37.3-107.4-132.1 170.9 3.6 23.6 28.7 57 57 A R E -IJ 44 77B 49 20,-2.8 20,-2.7 -2,-0.3 2,-0.7 -0.921 31.4-145.4 -99.6 120.1 0.3 23.3 30.4 58 58 A Q E -IJ 43 76B 27 -15,-3.2 -15,-1.4 -2,-0.6 2,-0.5 -0.831 17.1-175.0 -90.1 113.5 0.7 22.1 34.0 59 59 A Y E -IJ 42 75B 6 16,-2.9 16,-2.7 -2,-0.7 3,-0.4 -0.933 10.1-154.9-105.2 118.3 -2.2 19.9 35.2 60 60 A D E + 0 0 77 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.617 68.8 16.9 -91.2 156.8 -2.2 18.9 38.8 61 61 A Q E S+ 0 0 160 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.859 78.3 166.5 55.3 47.5 -3.8 15.7 40.2 62 62 A I E - J 0 73B 18 11,-2.8 11,-2.4 -3,-0.4 2,-0.5 -0.765 34.4-130.9 -92.4 135.5 -4.3 13.9 37.0 63 63 A I E + J 0 72B 113 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.753 36.2 169.0 -87.4 126.6 -5.1 10.2 37.1 64 64 A I E -EJ 15 71B 1 7,-2.5 7,-2.8 -2,-0.5 2,-0.5 -0.973 28.3-143.5-136.3 145.8 -2.8 8.2 34.8 65 65 A E E -EJ 14 70B 62 -51,-2.5 -51,-2.6 -2,-0.3 2,-0.5 -0.988 15.4-167.5-113.8 130.9 -2.2 4.5 34.3 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.5 -53,-0.2 -0.977 71.8 -30.8-121.4 110.4 1.4 3.5 33.6 67 67 A A T 3 S- 0 0 37 -55,-2.5 -1,-0.1 -2,-0.5 -54,-0.1 0.891 129.4 -43.0 47.6 44.4 1.9 -0.1 32.4 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.409 116.7 114.3 88.8 -5.6 -1.1 -1.2 34.5 69 69 A H E < - J 0 66B 66 -3,-2.2 -3,-2.9 2,-0.0 2,-0.3 -0.879 61.0-135.0-106.0 130.3 -0.3 0.8 37.6 70 70 A K E + J 0 65B 121 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.589 29.9 171.6 -80.8 141.3 -2.5 3.7 38.6 71 71 A A E - J 0 64B 2 -7,-2.8 -7,-2.5 -2,-0.3 2,-0.4 -0.943 20.1-155.1-139.0 159.1 -0.9 6.9 39.6 72 72 A I E + J 0 63B 77 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.985 42.8 95.2-136.5 125.9 -2.1 10.4 40.4 73 73 A G E - 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