==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-AUG-04 1W5V . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS; . AUTHOR J.LINDBERG,D.PYRING,S.LOEWGREN,A.ROSENQUIST,G.ZUCCARELLO, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9915.0 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 . 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 . 13 6.6 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 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 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 92 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 178.4 29.8 39.1 4.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.982 360.0-159.4-119.3 120.1 29.6 36.5 2.1 3 3 A I E -A 197 0A 34 194,-3.5 194,-2.5 -2,-0.5 2,-0.1 -0.888 4.3-150.0-106.9 122.7 28.6 33.0 3.2 4 4 A T - 0 0 63 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.410 12.7-135.0 -81.3 165.0 29.4 30.1 1.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.121 73.0 109.1-111.5 22.2 27.2 27.0 1.0 6 6 A W S S+ 0 0 163 184,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.846 94.0 23.7 -63.3 -32.7 29.8 24.2 1.1 7 7 A Q S S- 0 0 135 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.807 112.8 -71.9-124.6 167.6 28.6 23.7 4.7 8 8 A R - 0 0 120 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.362 51.3-115.7 -60.2 136.2 25.4 24.6 6.4 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.516 49.9 170.1 -78.6 79.4 25.2 28.3 6.9 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.745 4.8 173.7 -93.5 136.9 25.2 28.4 10.7 11 11 A V E -D 22 0B 16 11,-2.8 11,-2.9 -2,-0.4 2,-0.4 -0.919 34.1-103.5-137.8 163.4 25.6 31.6 12.6 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.745 37.1-171.4 -91.3 133.8 25.5 32.8 16.1 13 13 A I E -DE 20 66B 1 7,-3.3 7,-2.8 -2,-0.4 2,-0.5 -0.891 15.8-144.0-123.0 155.4 22.4 34.6 17.3 14 14 A K E +DE 19 65B 78 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.983 29.9 157.9-121.3 120.2 21.6 36.5 20.5 15 15 A I E > -DE 18 64B 2 3,-2.7 3,-2.2 -2,-0.5 49,-0.1 -0.987 66.7 -3.1-145.5 133.2 18.0 36.3 21.8 16 16 A G T 3 S- 0 0 59 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.819 129.2 -58.4 57.3 31.0 16.7 36.8 25.3 17 17 A G T 3 S+ 0 0 60 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.535 115.7 116.8 77.2 6.0 20.2 37.3 26.5 18 18 A Q E < -D 15 0B 86 -3,-2.2 -3,-2.7 2,-0.0 2,-0.5 -0.857 60.2-137.5-111.4 143.5 21.2 33.9 25.2 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.856 33.4 166.9 -98.6 127.4 23.7 33.0 22.5 20 20 A K E -D 13 0B 38 -7,-2.8 -7,-3.3 -2,-0.5 2,-0.5 -0.908 36.0-116.7-137.1 164.1 22.6 30.2 20.1 21 21 A E E +D 12 0B 119 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.882 38.9 175.7-102.8 130.6 23.6 28.7 16.8 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.8 -2,-0.5 2,-0.4 -0.943 28.9-117.9-136.4 159.0 21.0 29.0 14.0 23 23 A L E -Df 10 84B 6 60,-2.8 62,-3.3 -2,-0.3 2,-1.0 -0.812 20.2-132.5 -98.6 130.1 20.7 28.2 10.4 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.731 36.5-174.2 -79.9 107.9 20.2 31.0 7.8 25 25 A D > + 0 0 15 60,-2.7 3,-1.4 -2,-1.0 62,-0.4 -0.857 27.0 179.6-117.1 102.2 17.4 29.3 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.684 86.5 61.0 -70.7 -16.5 16.1 30.9 2.7 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.509 88.2 87.3 -86.4 -5.1 13.6 28.0 2.4 28 28 A A < - 0 0 17 -3,-1.4 59,-3.0 57,-0.2 60,-0.2 -0.847 58.8-163.9 -99.0 123.9 11.9 28.9 5.7 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.902 77.6 26.9 -69.4 -40.2 9.2 31.5 5.7 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.612 85.1-106.0-117.0 176.3 9.4 32.0 9.4 31 31 A T - 0 0 0 43,-0.4 45,-3.1 -2,-0.2 2,-0.4 -0.901 35.2-178.0-106.7 128.3 11.9 31.7 12.2 32 32 A V E -gH 76 84B 4 52,-1.3 52,-3.1 -2,-0.5 2,-0.3 -0.994 4.0-170.6-133.0 130.2 11.6 28.8 14.6 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.3 -0.832 32.6 -95.8-117.0 155.5 13.8 28.1 17.6 34 34 A E S S- 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.199 71.6 -55.3 -63.0 160.4 14.1 25.0 19.8 35 35 A E S S+ 0 0 114 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.034 79.7 138.0 -41.4 129.6 12.1 25.1 23.0 36 36 A M - 0 0 19 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.972 53.2 -92.5-167.5 164.6 12.9 28.1 25.2 37 37 A S + 0 0 102 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.764 41.0 173.6 -93.5 129.8 11.3 30.7 27.4 38 38 A L - 0 0 12 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.944 29.4-109.6-131.0 152.8 10.3 34.1 25.8 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.351 72.6 32.2 -80.0 162.0 8.4 37.1 27.3 40 40 A G S S- 0 0 68 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.220 95.8 -48.7 88.1 179.8 4.9 38.2 26.3 41 41 A R - 0 0 213 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.533 53.9-156.3 -88.1 158.5 1.8 36.3 25.2 42 42 A W - 0 0 112 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.913 7.9-143.1-134.2 161.0 2.0 33.7 22.4 43 43 A K E -I 58 0B 103 15,-1.6 15,-3.4 -2,-0.3 2,-0.2 -0.944 27.4-112.6-123.2 144.1 -0.4 32.1 19.9 44 44 A P E +I 57 0B 88 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.501 40.2 174.6 -76.6 148.0 -0.4 28.5 18.8 45 45 A K E -I 56 0B 69 11,-2.1 11,-2.9 -2,-0.2 2,-0.5 -0.989 26.1-138.9-150.5 153.5 0.5 27.9 15.2 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.968 20.7-171.8-116.3 128.3 1.2 24.9 13.0 47 47 A I E -I 54 0B 21 7,-2.3 7,-2.1 -2,-0.5 2,-0.4 -0.968 8.4-149.9-122.7 139.9 4.0 25.0 10.5 48 48 A G E +I 53 0B 47 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.883 26.1 147.3-113.6 140.2 4.8 22.5 7.8 49 49 A G E > -I 52 0B 18 3,-2.6 3,-1.2 -2,-0.4 2,-0.3 -0.553 63.1 -34.3-139.4-155.7 8.0 21.4 6.3 50 50 A I T 3 S+ 0 0 34 1,-0.2 101,-1.7 -2,-0.2 102,-0.6 -0.590 132.3 24.5 -71.1 129.6 9.5 18.2 4.9 51 51 A G T 3 S- 0 0 35 -2,-0.3 2,-0.3 128,-0.3 -1,-0.2 0.085 123.6 -77.6 104.4 -25.7 8.0 15.4 7.0 52 52 A G E < -I 49 0B 26 -3,-1.2 -3,-2.6 100,-0.2 2,-0.3 -0.918 65.8 -34.0 134.5-159.6 4.9 17.2 8.1 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.705 38.0-165.9-107.2 154.8 3.7 19.8 10.6 54 54 A I E -I 47 0B 21 -7,-2.1 -7,-2.3 -2,-0.3 2,-0.4 -0.963 25.2-117.9-134.3 151.2 4.7 20.7 14.1 55 55 A K E +I 46 0B 141 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.776 39.3 174.4 -91.7 131.6 3.0 22.8 16.7 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.844 32.7-114.6-131.7 167.9 4.9 25.9 17.8 57 57 A R E -IJ 44 77B 58 20,-3.0 20,-2.3 -2,-0.3 2,-0.6 -0.921 29.1-141.9-106.0 128.2 4.3 28.9 20.0 58 58 A Q E -IJ 43 76B 31 -15,-3.4 -15,-1.6 -2,-0.5 2,-0.4 -0.817 18.5-176.9 -97.2 119.9 4.2 32.2 18.1 59 59 A Y E - J 0 75B 6 16,-2.7 16,-2.9 -2,-0.6 3,-0.3 -0.933 11.5-153.5-112.8 135.4 5.8 35.3 19.8 60 60 A D E + 0 0 70 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.646 66.9 23.9-106.8 165.1 5.7 38.7 18.1 61 61 A Q E S+ 0 0 157 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.868 78.3 163.3 53.0 43.0 7.9 41.7 18.3 62 62 A I E - J 0 73B 14 11,-2.3 11,-2.0 -3,-0.3 2,-0.5 -0.770 32.8-136.3 -95.0 136.4 10.9 39.7 19.4 63 63 A L E + J 0 72B 88 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.780 27.6 173.8 -93.6 130.9 14.4 41.2 19.2 64 64 A I E -EJ 15 71B 0 7,-3.0 7,-2.6 -2,-0.5 2,-0.6 -0.996 24.0-145.2-137.3 142.5 17.2 39.1 17.8 65 65 A E E -EJ 14 70B 53 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.941 14.8-169.6-109.9 118.1 20.8 39.9 16.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.6 -2,-0.6 -53,-0.2 -0.938 74.7 -27.7-110.7 113.0 22.1 37.9 13.9 67 67 A C T 3 S- 0 0 54 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.873 128.9 -46.0 49.3 42.6 25.8 38.2 13.4 68 68 A G T 3 S+ 0 0 59 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.295 114.9 119.3 87.2 -11.3 25.7 41.6 15.1 69 69 A H E < - 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