==== 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 22-OCT-09 3KDB . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR E.E.CHUFAN,V.LAFONT,E.FREIRE,L.M.AMZEL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.1 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 . 73 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 . 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 . 19 9.6 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 . 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 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 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 2 3 0 0 2 1 3 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 77 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.3 -0.2 38.5 18.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.988 360.0-161.1-108.2 123.7 -0.0 36.3 21.1 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.9 -2,-0.5 2,-0.1 -0.928 3.2-149.5-113.7 117.6 0.9 32.8 20.0 4 4 A T - 0 0 61 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.331 12.5-133.8 -77.6 168.1 0.3 29.9 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.104 73.3 108.4-118.3 22.3 2.4 26.8 22.4 6 6 A W S S+ 0 0 191 184,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.844 93.9 21.9 -62.6 -34.5 -0.1 24.0 22.4 7 7 A K S S- 0 0 138 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.702 112.1 -68.4-120.3 174.5 1.0 23.4 18.8 8 8 A R - 0 0 125 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.495 51.7-119.5 -64.0 130.0 4.2 24.2 16.8 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.514 47.2 172.9 -77.0 79.1 4.3 28.0 16.4 10 10 A L E +D 23 0B 59 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.715 4.9 175.0 -90.8 134.2 4.3 28.0 12.6 11 11 A V E -D 22 0B 14 11,-2.9 11,-2.8 -2,-0.4 2,-0.5 -0.902 33.1-108.0-130.7 164.6 4.0 31.3 10.6 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.0 9,-0.2 2,-0.3 -0.819 36.8-170.5 -92.9 128.6 4.2 32.3 6.9 13 13 A I E -DE 20 66B 0 7,-3.4 7,-2.3 -2,-0.5 2,-0.5 -0.862 17.9-142.4-116.7 150.2 7.3 34.2 5.9 14 14 A K E +DE 19 65B 107 51,-2.1 51,-1.7 -2,-0.3 2,-0.3 -0.983 33.7 157.4-110.7 125.1 8.2 36.0 2.7 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.1 -2,-0.5 49,-0.1 -0.976 63.5 -5.3-150.6 129.3 11.8 35.6 1.6 16 16 A G T 3 S- 0 0 45 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.805 128.2 -56.7 56.5 33.8 13.5 36.0 -1.7 17 17 A G T 3 S+ 0 0 70 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.536 118.4 108.9 76.3 10.5 10.1 36.5 -3.4 18 18 A Q E < -D 15 0B 78 -3,-2.1 -3,-2.5 2,-0.0 2,-0.5 -0.828 64.7-132.4-119.0 153.5 8.9 33.2 -2.0 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.922 32.8 169.8-104.8 130.7 6.3 32.2 0.6 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.4 -2,-0.5 2,-0.4 -0.966 33.4-123.1-137.3 151.6 7.4 29.6 3.1 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.824 38.8 178.6 -88.8 137.2 6.1 28.2 6.4 22 22 A A E -D 11 0B 1 -11,-2.8 -11,-2.9 -2,-0.4 2,-0.5 -0.969 28.8-116.2-144.1 158.2 8.6 28.5 9.3 23 23 A L E -Df 10 84B 11 60,-2.9 62,-3.1 -2,-0.3 2,-0.9 -0.788 22.5-131.7 -95.0 124.1 8.9 27.7 13.0 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.676 37.6-174.2 -74.0 108.2 9.3 30.5 15.5 25 25 A D > - 0 0 15 60,-2.7 3,-1.6 -2,-0.9 62,-0.3 -0.849 29.1-179.2-124.1 99.7 12.2 29.0 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.669 86.0 63.8 -70.6 -15.9 13.7 30.6 20.5 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.541 87.1 85.1 -81.2 -8.1 16.2 27.8 20.7 28 28 A A < - 0 0 17 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.854 60.1-160.8-101.3 127.4 17.9 28.8 17.4 29 29 A D S S+ 0 0 58 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.869 80.1 22.6 -67.8 -37.4 20.6 31.5 17.4 30 30 A D S S- 0 0 50 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.647 85.9 -99.2-127.0 178.7 20.1 32.0 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.856 33.8-172.3-106.8 130.6 17.5 31.5 11.0 32 32 A V E -gH 76 84B 5 52,-1.9 52,-2.9 -2,-0.4 2,-0.3 -0.994 1.8-173.5-132.5 130.9 17.8 28.5 8.6 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 3,-0.2 -0.889 30.6-102.8-122.3 143.9 15.8 27.8 5.5 34 34 A E S S- 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.147 71.0 -50.0 -55.2 162.6 15.6 24.8 3.2 35 35 A E S S+ 0 0 114 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.061 81.5 136.0 -46.0 123.8 17.4 25.0 -0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.956 54.4 -94.3-162.2 163.4 16.5 28.1 -2.1 37 37 A S + 0 0 98 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.728 39.1 177.5 -88.7 133.6 18.2 30.8 -4.1 38 38 A L - 0 0 11 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.987 27.5-112.0-133.8 144.4 19.3 34.1 -2.4 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.352 70.6 22.2 -70.3 152.1 21.1 37.2 -3.9 40 40 A G S S- 0 0 64 19,-0.1 -2,-0.1 -2,-0.1 2,-0.1 -0.239 95.6 -31.5 95.4-173.9 24.6 38.3 -3.0 41 41 A R - 0 0 193 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.358 52.9-169.2 -79.8 161.6 27.7 36.6 -1.5 42 42 A W E -I 59 0B 80 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.946 11.7-151.2-143.5 164.2 27.7 33.8 1.0 43 43 A K E -I 58 0B 147 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.987 29.8-108.8-134.5 142.3 30.2 31.9 3.2 44 44 A P E +I 57 0B 75 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.417 41.5 175.2 -73.6 153.9 30.0 28.3 4.4 45 45 A K E -I 56 0B 70 11,-2.2 11,-3.0 -2,-0.1 2,-0.4 -0.985 26.1-134.2-153.9 150.9 29.1 27.6 8.0 46 46 A M E -I 55 0B 112 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.934 20.4-169.2-110.0 133.3 28.4 24.7 10.3 47 47 A I E -I 54 0B 28 7,-2.4 7,-2.3 -2,-0.4 2,-0.3 -0.976 6.3-158.5-124.1 140.0 25.5 24.7 12.7 48 48 A G E +I 53 0B 42 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.857 25.7 128.7-123.3 151.3 24.9 22.2 15.5 49 49 A G E > -I 52 0B 21 3,-1.8 3,-2.3 -2,-0.3 100,-0.1 -0.792 66.2 -10.6-165.0-156.5 22.0 21.0 17.6 50 50 A I T 3 S+ 0 0 24 1,-0.3 101,-1.9 -2,-0.2 102,-0.5 -0.379 133.3 18.7 -58.4 131.0 20.4 17.7 18.6 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.374 122.3 -89.8 84.4 -4.9 21.9 15.0 16.5 52 52 A G E < -I 49 0B 25 -3,-2.3 -3,-1.8 100,-0.1 2,-0.3 -0.728 64.5 -19.2 113.7-150.3 25.0 17.0 15.5 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.698 36.0-168.8-110.8 149.6 26.0 19.5 12.7 54 54 A I E -I 47 0B 22 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.948 26.2-120.4-124.5 154.3 24.9 20.4 9.2 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 37.9 172.6 -95.4 133.4 26.7 22.6 6.6 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.2 -2,-0.4 2,-0.5 -0.855 33.9-114.5-133.1 166.8 24.8 25.7 5.4 57 57 A R E -IJ 44 77B 52 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.924 29.1-141.5-104.8 129.3 25.5 28.8 3.3 58 58 A Q E -IJ 43 76B 41 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.4 -0.850 17.8-174.5 -98.3 118.2 25.4 32.1 5.2 59 59 A Y E -IJ 42 75B 11 16,-2.6 16,-3.0 -2,-0.6 3,-0.3 -0.940 12.6-150.9-109.3 129.5 23.8 35.0 3.4 60 60 A D E + 0 0 85 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.635 66.7 19.6-101.5 156.1 24.0 38.4 5.1 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.916 76.2 162.9 55.3 52.5 21.6 41.4 5.0 62 62 A I E - J 0 73B 15 11,-2.9 11,-1.8 -3,-0.3 2,-0.4 -0.887 33.8-132.8-102.5 129.6 18.6 39.5 3.7 63 63 A I E + J 0 72B 113 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.688 30.1 173.9 -85.2 132.8 15.1 41.1 4.0 64 64 A I E -EJ 15 71B 4 7,-2.3 7,-2.5 -2,-0.4 2,-0.4 -0.914 21.1-147.2-131.6 157.9 12.3 39.0 5.4 65 65 A E E -EJ 14 70B 68 -51,-1.7 -51,-2.1 -2,-0.3 2,-0.4 -0.998 12.4-176.8-128.1 128.2 8.6 39.7 6.3 66 66 A I E > S-EJ 13 69B 1 3,-2.4 3,-2.2 -2,-0.4 -53,-0.2 -0.983 73.7 -28.7-125.5 116.0 6.9 37.8 9.2 67 67 A C T 3 S- 0 0 66 -55,-1.0 -1,-0.1 -2,-0.4 3,-0.1 0.884 129.0 -42.2 43.4 52.5 3.2 38.5 9.8 68 68 A G T 3 S+ 0 0 59 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.421 115.4 116.4 81.3 -1.3 3.5 42.1 8.5 69 69 A H E < - J 0 66B 66 -3,-2.2 -3,-2.4 2,-0.0 2,-0.2 -0.884 51.6-154.9-106.3 111.9 6.8 42.8 10.2 70 70 A K E + J 0 65B 155 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.543 21.5 165.2 -79.8 145.2 9.7 43.5 7.9 71 71 A A E - J 0 64B 13 -7,-2.5 -7,-2.3 -2,-0.2 2,-0.4 -0.943 25.2-141.1-148.7 169.2 13.2 42.8 9.2 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 40.2 111.0-135.1 141.3 16.8 42.4 7.9 73 73 A G E - 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