==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-AUG-05 2AOG . COMPND 2 MOLECULE: HIV-1 PROTEASE (RETROPEPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR Y.TIE,P.I.BOROSS,Y.F.WANG,L.GADDIS,F.LIU,X.CHEN,J.TOZSER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9829.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 12 6.0 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 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 82 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.4 -0.2 39.1 18.1 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.985 360.0-160.9-109.7 120.3 -0.1 36.8 21.1 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.924 3.2-152.1-108.7 117.0 0.8 33.3 20.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.367 14.2-131.6 -79.4 170.2 0.0 30.5 22.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.123 73.2 109.6-118.8 21.8 2.1 27.3 22.5 6 6 A W S S+ 0 0 167 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.782 93.1 22.4 -64.6 -29.7 -0.5 24.6 22.4 7 7 A K S S- 0 0 151 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.845 110.9 -70.4-127.6 168.2 0.7 23.9 18.8 8 8 A R - 0 0 141 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.363 52.1-117.0 -59.7 134.2 3.9 24.6 17.0 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.561 48.2 169.9 -81.7 82.4 4.2 28.4 16.4 10 10 A L E +D 23 0B 78 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.798 6.8 174.9 -96.9 140.7 4.2 28.5 12.6 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.5 -2,-0.4 2,-0.4 -0.916 33.2-104.9-135.6 161.7 3.9 31.7 10.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.765 37.9-172.0 -88.0 137.2 4.0 32.7 7.0 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.4 -0.860 18.6-145.1-121.8 158.1 7.1 34.4 5.8 14 14 A K E +DE 19 65B 97 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.997 30.4 160.1-123.0 124.3 8.1 36.1 2.6 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.4 -2,-0.4 49,-0.1 -0.993 65.0 -5.7-146.2 130.1 11.7 35.7 1.6 16 16 A G T 3 S- 0 0 48 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.837 129.2 -54.6 56.5 34.1 13.4 36.1 -1.8 17 17 A G T 3 S+ 0 0 78 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.524 117.8 108.7 81.3 2.3 10.0 36.7 -3.5 18 18 A Q E < -D 15 0B 77 -3,-2.4 -3,-2.5 2,-0.0 2,-0.4 -0.862 63.4-134.0-117.8 144.0 8.7 33.4 -2.1 19 19 A L E +D 14 0B 133 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.782 34.4 163.9 -92.0 137.5 6.1 32.5 0.6 20 20 A K E -D 13 0B 31 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.4 -0.948 36.3-118.5-143.4 161.9 7.1 29.8 3.1 21 21 A E E -D 12 0B 118 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.889 37.3-178.9-100.5 140.8 5.9 28.6 6.5 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.4 -0.982 26.5-118.2-145.7 153.6 8.4 28.8 9.3 23 23 A L E -Df 10 84B 22 60,-2.6 62,-3.1 -2,-0.3 2,-0.8 -0.756 21.5-132.6 -90.6 127.4 8.7 27.9 13.0 24 24 A L E - f 0 85B 1 -15,-2.8 2,-0.6 -2,-0.4 62,-0.2 -0.736 34.0-175.5 -79.9 110.3 9.3 30.7 15.6 25 25 A D > - 0 0 2 60,-2.8 3,-1.9 -2,-0.8 62,-0.3 -0.863 25.6-179.0-121.5 98.8 12.2 29.1 17.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.698 87.3 63.5 -66.4 -17.7 13.4 30.9 20.7 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.327 87.8 85.9 -86.1 6.1 15.9 28.1 21.0 28 28 A A < - 0 0 0 -3,-1.9 59,-3.0 57,-0.2 60,-0.2 -0.929 57.3-164.2-111.2 125.3 17.6 28.9 17.7 29 29 A D S S+ 0 0 40 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.845 78.0 34.9 -66.4 -37.3 20.4 31.5 17.5 30 30 A D S S- 0 0 27 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.718 82.7-110.1-122.5 162.4 20.0 31.8 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.4 -0.864 34.1-169.9 -96.6 128.9 17.4 31.6 11.0 32 32 A V E -gH 76 84B 0 52,-2.0 52,-3.0 -2,-0.4 2,-0.3 -0.992 4.4-176.4-133.7 124.7 17.6 28.5 8.8 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.909 29.7-105.4-123.9 145.3 15.6 28.0 5.6 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.109 68.3 -52.4 -60.3 165.6 15.3 25.1 3.2 35 35 A E S S+ 0 0 106 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.093 80.3 131.4 -53.8 129.2 17.1 25.2 -0.1 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.946 56.1 -92.0-164.2 164.2 16.3 28.3 -2.2 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.718 39.6 177.3 -86.4 140.3 18.2 31.0 -4.1 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.968 28.5-107.7-136.4 154.1 19.3 34.3 -2.4 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.416 70.3 27.0 -78.3 158.4 21.3 37.2 -3.7 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.210 93.1 -37.5 93.3-177.9 24.8 38.1 -2.7 41 41 A R - 0 0 233 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.438 55.2-166.5 -75.4 157.7 27.9 36.5 -1.5 42 42 A W E -I 59 0B 129 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.933 11.9-157.7-139.4 165.8 27.8 33.6 0.9 43 43 A K E -I 58 0B 119 15,-1.3 15,-3.0 -2,-0.3 2,-0.1 -0.980 30.8-103.4-138.6 151.8 30.1 31.6 3.2 44 44 A P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.402 36.6 179.5 -77.3 154.5 29.7 28.2 4.6 45 45 A K E -I 56 0B 73 11,-2.1 11,-2.9 -2,-0.1 2,-0.5 -0.988 22.8-138.9-146.4 150.0 28.7 27.4 8.2 46 46 A M E -I 55 0B 109 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.972 23.2-172.8-109.4 132.5 28.1 24.4 10.3 47 47 A I E -I 54 0B 2 7,-2.4 7,-2.4 -2,-0.5 2,-0.3 -0.960 4.3-162.0-126.6 141.9 25.1 24.5 12.7 48 48 A G E +I 53 0B 0 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.811 24.6 128.8-127.7 160.7 24.2 22.0 15.3 49 49 A G E > -I 52 0B 5 3,-1.8 3,-2.4 -2,-0.3 2,-0.1 -0.858 68.7 -6.9-172.5-150.3 21.3 20.8 17.4 50 50 A I T 3 S+ 0 0 11 1,-0.3 101,-2.3 -2,-0.3 102,-0.8 -0.414 133.4 22.0 -65.2 134.0 19.6 17.6 18.2 51 51 A G T 3 S- 0 0 30 128,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.368 120.9 -91.8 89.9 -8.0 21.0 15.0 15.9 52 52 A G E < -I 49 0B 26 -3,-2.4 -3,-1.8 100,-0.1 2,-0.3 -0.750 65.3 -23.8 106.9-148.8 24.3 16.8 15.2 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.730 36.9-167.0-113.3 154.0 25.3 19.3 12.5 54 54 A I E -I 47 0B 24 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.953 26.0-119.1-131.3 155.1 24.4 20.3 9.0 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 37.9 173.0 -94.9 134.6 26.3 22.5 6.5 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.848 33.4-113.2-134.0 167.0 24.6 25.6 5.3 57 57 A R E -IJ 44 77B 55 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.915 28.7-142.4-102.7 128.8 25.2 28.7 3.3 58 58 A Q E -IJ 43 76B 35 -15,-3.0 -15,-1.3 -2,-0.5 2,-0.4 -0.855 18.8-177.7 -96.6 119.3 25.2 32.0 5.2 59 59 A Y E -IJ 42 75B 15 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.929 12.8-150.2-112.8 135.0 23.7 35.1 3.4 60 60 A D E + 0 0 84 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.636 67.0 22.8-104.7 160.3 23.8 38.5 5.1 61 61 A Q E S+ 0 0 144 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.882 76.0 162.4 58.3 43.5 21.5 41.5 4.9 62 62 A I E - J 0 73B 8 11,-2.6 11,-2.0 -3,-0.3 2,-0.4 -0.803 33.2-136.6 -94.7 131.5 18.4 39.5 3.7 63 63 A I E + J 0 72B 115 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.722 27.5 176.6 -89.4 135.0 15.0 41.1 4.0 64 64 A I E -EJ 15 71B 1 7,-2.9 7,-2.9 -2,-0.4 2,-0.5 -0.967 25.0-145.2-133.3 147.4 12.3 38.9 5.3 65 65 A E E -EJ 14 70B 40 -51,-2.3 -51,-2.1 -2,-0.3 2,-0.6 -0.984 18.6-167.3-112.6 124.0 8.7 39.6 6.2 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.1 -2,-0.5 -53,-0.2 -0.957 71.5 -29.6-118.8 109.7 7.5 37.5 9.2 67 67 A A T 3 S- 0 0 42 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.873 129.8 -44.6 49.4 39.6 3.8 37.4 9.8 68 68 A G T 3 S+ 0 0 46 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.426 117.8 111.1 91.0 -3.6 3.6 40.8 8.3 69 69 A H E < - J 0 66B 68 -3,-2.1 -3,-3.1 2,-0.0 -1,-0.2 -0.924 63.2-134.1-110.8 120.5 6.6 42.3 10.1 70 70 A K E + J 0 65B 136 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.451 28.3 173.7 -77.0 141.4 9.7 43.2 8.0 71 71 A A E - J 0 64B 6 -7,-2.9 -7,-2.9 -2,-0.2 2,-0.4 -0.979 16.5-154.8-143.8 134.3 13.1 42.1 9.4 72 72 A I E + J 0 63B 71 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.926 41.2 97.6-111.7 141.0 16.6 42.3 7.9 73 73 A G E - 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