==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUL-11 3ST5 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR Y.-F.WANG,J.AGNISWAMY,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10151.0 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 . 72 36.4 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 . 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 . 21 10.6 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 2 3 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 86 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.4 -0.6 39.1 18.2 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.967 360.0-160.2-112.0 121.2 -0.4 36.7 21.1 3 3 A I E -A 197 0A 36 194,-3.6 194,-2.4 -2,-0.5 2,-0.1 -0.879 4.6-146.8-109.5 120.7 0.5 33.2 20.0 4 4 A T - 0 0 69 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.308 10.9-136.0 -79.3 170.6 -0.2 30.3 22.2 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.170 72.5 108.7-116.6 18.4 2.0 27.3 22.2 6 6 A W S S+ 0 0 199 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.816 94.5 21.5 -60.0 -32.1 -0.4 24.5 22.2 7 7 A K S S- 0 0 164 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.797 111.1 -67.1-128.3 172.7 0.7 23.9 18.6 8 8 A R - 0 0 130 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.399 49.2-121.4 -59.7 135.8 3.8 24.9 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.559 47.7 170.7 -83.9 77.9 4.0 28.7 16.2 10 10 A L E +D 23 0B 90 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.731 6.9 174.7 -92.8 137.9 4.1 28.7 12.4 11 11 A V E -D 22 0B 16 11,-3.0 11,-2.6 -2,-0.3 2,-0.4 -0.907 33.5-103.1-137.5 166.2 3.8 31.8 10.4 12 12 A T E -D 21 0B 66 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.754 38.9-174.3 -89.1 134.3 3.9 32.8 6.8 13 13 A I E -DE 20 66B 2 7,-3.4 7,-2.3 -2,-0.4 2,-0.5 -0.881 19.5-145.0-122.3 155.7 7.1 34.5 5.6 14 14 A K E +DE 19 65B 95 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.986 31.6 156.6-118.5 120.5 8.1 36.2 2.4 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.3 -2,-0.5 49,-0.1 -0.995 65.0 -1.0-144.1 134.8 11.8 35.8 1.5 16 16 A G T 3 S- 0 0 44 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.822 129.5 -58.2 59.5 29.3 13.6 36.0 -1.8 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.531 116.3 112.5 78.3 3.9 10.2 36.7 -3.5 18 18 A Q E < -D 15 0B 82 -3,-2.3 -3,-2.3 2,-0.0 2,-0.5 -0.878 63.8-131.9-112.4 142.7 8.8 33.4 -2.2 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.831 36.2 166.1 -89.3 131.4 6.1 32.6 0.4 20 20 A K E -D 13 0B 27 -7,-2.3 -7,-3.4 -2,-0.5 2,-0.4 -0.919 36.0-121.3-136.3 160.9 7.1 30.0 3.0 21 21 A E E +D 12 0B 102 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.877 38.7 177.2 -96.2 136.0 5.9 28.7 6.3 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-3.0 -2,-0.4 2,-0.4 -0.979 28.7-114.2-145.3 155.8 8.4 29.0 9.2 23 23 A L E -Df 10 84B 11 60,-2.6 62,-3.1 -2,-0.3 2,-0.8 -0.749 21.5-131.8 -90.0 129.0 8.6 28.4 12.9 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.2 -0.780 37.9-173.3 -78.2 109.8 9.0 31.2 15.4 25 25 A D > + 0 0 14 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.857 29.7 178.8-125.5 97.7 11.9 29.7 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.642 86.5 61.6 -68.1 -15.4 13.3 31.3 20.5 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.443 88.3 86.1 -87.8 -0.8 15.8 28.4 20.8 28 28 A A < - 0 0 15 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.893 58.3-164.7-102.5 123.2 17.4 29.3 17.5 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.857 78.0 31.8 -67.8 -35.5 20.2 31.9 17.5 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.700 86.4-105.1-122.0 166.4 20.0 32.3 13.8 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.852 35.1-170.4 -95.1 128.8 17.4 32.1 11.0 32 32 A V E -gH 76 84B 6 52,-1.9 52,-3.0 -2,-0.5 2,-0.4 -0.988 2.8-174.0-131.4 119.2 17.7 28.9 8.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 3,-0.2 -0.892 30.1-103.6-116.2 142.6 15.8 28.4 5.6 34 34 A E - 0 0 74 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.138 67.4 -57.7 -54.7 158.0 15.5 25.3 3.4 35 35 A E S S+ 0 0 105 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.125 79.7 133.8 -49.8 125.7 17.5 25.3 0.2 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.931 55.4 -94.7-157.8 166.9 16.6 28.3 -2.1 37 37 A S + 0 0 97 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.709 38.0 178.9 -88.3 139.4 18.5 30.9 -4.1 38 38 A L - 0 0 9 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.968 30.0-107.0-133.4 151.0 19.2 34.3 -2.6 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.421 71.7 24.4 -78.9 156.9 21.1 37.2 -4.2 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.203 93.8 -29.6 90.2-173.7 24.6 38.3 -3.3 41 41 A R - 0 0 245 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.319 54.9-177.5 -76.2 157.6 27.7 36.9 -1.7 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.968 13.6-151.3-149.4 162.8 27.7 34.2 0.8 43 43 A K E -I 58 0B 110 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.975 28.1-103.1-138.2 152.8 30.0 32.2 2.9 44 44 A P E +I 57 0B 88 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.395 39.2 173.0 -75.6 150.9 29.9 28.7 4.3 45 45 A K E -I 56 0B 73 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.985 25.7-136.3-149.0 154.4 29.1 28.0 7.9 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.964 21.8-174.7-111.6 133.5 28.5 25.0 10.1 47 47 A I E -I 54 0B 25 7,-2.3 7,-2.3 -2,-0.4 2,-0.4 -0.969 8.2-153.6-131.0 142.6 25.6 25.0 12.6 48 48 A G E +I 53 0B 40 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.906 25.1 140.2-126.0 144.5 24.8 22.3 15.2 49 49 A G E > -I 52 0B 22 3,-2.5 3,-1.7 -2,-0.4 2,-0.2 -0.652 65.1 -25.7-151.6-157.6 21.7 21.1 17.0 50 50 A I T 3 S+ 0 0 20 1,-0.2 101,-2.2 -2,-0.2 102,-0.5 -0.496 133.3 27.8 -63.8 136.4 20.2 17.8 18.0 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.2 0.080 122.9 -90.9 98.9 -25.9 21.5 15.2 15.6 52 52 A G E < -I 49 0B 25 -3,-1.7 -3,-2.5 100,-0.1 2,-0.3 -0.889 65.5 -24.1 117.1-155.5 24.7 17.2 15.0 53 53 A F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.716 38.1-164.5-108.1 155.5 25.8 19.7 12.4 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.5 -0.944 25.2-120.4-129.0 149.2 24.8 20.8 8.9 55 55 A K E +I 46 0B 148 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.790 38.1 176.8 -87.3 132.7 26.6 23.0 6.4 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.1 -2,-0.5 2,-0.5 -0.856 32.0-116.2-128.6 165.0 24.8 26.2 5.4 57 57 A R E -IJ 44 77B 49 20,-2.8 20,-2.5 -2,-0.3 2,-0.6 -0.913 28.3-142.9 -99.0 128.0 25.3 29.2 3.2 58 58 A Q E -IJ 43 76B 31 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.4 -0.848 19.0-176.7 -97.5 117.2 25.3 32.5 5.2 59 59 A Y E - J 0 75B 10 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.951 11.9-151.5-109.1 132.7 23.7 35.5 3.4 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.653 66.8 21.7-104.1 162.9 23.8 38.9 5.1 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.886 77.2 160.0 56.8 46.1 21.4 41.8 4.8 62 62 A I E - J 0 73B 17 11,-2.9 11,-1.9 -3,-0.3 2,-0.4 -0.834 34.3-136.1-100.0 133.3 18.4 39.8 3.6 63 63 A I E - J 0 72B 107 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.727 24.1-178.9 -87.9 131.7 15.0 41.3 4.0 64 64 A I E -EJ 15 71B 0 7,-2.1 7,-2.9 -2,-0.4 2,-0.5 -0.969 22.7-142.9-123.2 147.1 12.2 39.0 5.3 65 65 A E E -EJ 14 70B 84 -51,-2.3 -51,-2.3 -2,-0.4 2,-0.6 -0.981 21.7-167.9-103.1 119.2 8.6 39.7 5.9 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.5 -53,-0.2 -0.963 68.4 -32.6-118.9 110.5 7.5 37.9 9.0 67 67 A A T 3 S- 0 0 42 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.850 128.6 -42.9 45.4 42.9 3.7 37.7 9.6 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.501 118.9 110.5 88.5 1.3 3.4 41.2 8.0 69 69 A H E < - J 0 66B 72 -3,-2.0 -3,-3.2 2,-0.0 2,-0.3 -0.930 61.3-137.4-114.8 128.6 6.4 42.6 9.7 70 70 A K E + J 0 65B 171 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.603 29.1 165.4 -82.7 135.9 9.6 43.5 7.8 71 71 A A E - 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