==== 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 12-AUG-05 2AOC . COMPND 2 MOLECULE: HIV-1 PROTEASE; . 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) . 9943.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.3 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 . 19 9.5 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 80 0, 0.0 198,-2.0 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 166.9 -0.0 38.9 17.9 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.972 360.0-160.2-105.3 117.1 -0.0 36.8 21.1 3 3 A I E -A 197 0A 30 194,-3.5 194,-2.4 -2,-0.6 2,-0.1 -0.896 1.6-153.6-105.4 118.1 0.9 33.3 20.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.405 14.9-132.0 -80.2 167.3 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 0.122 74.4 107.8-115.5 23.1 2.1 27.4 22.5 6 6 A W S S+ 0 0 177 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.769 92.7 25.7 -65.5 -28.9 -0.5 24.6 22.4 7 7 A K S S- 0 0 161 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.819 109.6 -73.5-125.6 166.6 0.6 24.0 18.8 8 8 A R - 0 0 143 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.440 50.2-116.6 -61.7 135.1 3.8 24.7 16.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.525 49.7 168.1 -81.6 81.5 4.2 28.4 16.3 10 10 A L E +D 23 0B 72 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.801 6.0 172.1 -96.5 136.4 4.2 28.4 12.5 11 11 A V E -D 22 0B 21 11,-2.5 11,-2.5 -2,-0.4 2,-0.4 -0.905 34.5-103.0-135.6 163.9 3.8 31.6 10.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.762 38.1-174.8 -85.9 135.8 4.0 32.6 6.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.4 2,-0.4 -0.863 18.4-144.0-123.7 160.7 7.2 34.4 5.8 14 14 A K E +DE 19 65B 81 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.995 29.7 159.0-125.9 123.9 8.2 36.0 2.5 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.4 -2,-0.4 49,-0.1 -0.992 67.0 -1.1-145.1 133.4 11.8 35.6 1.5 16 16 A G T 3 S- 0 0 48 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.811 129.3 -58.4 58.1 29.8 13.3 36.0 -2.0 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.489 116.1 115.1 78.9 2.3 9.9 36.7 -3.4 18 18 A Q E < -D 15 0B 78 -3,-2.4 -3,-2.4 2,-0.0 2,-0.4 -0.881 62.4-136.2-112.2 137.3 8.7 33.3 -2.1 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.741 35.1 165.9 -85.3 133.9 6.1 32.5 0.5 20 20 A K E -D 13 0B 32 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.953 35.6-117.5-139.4 160.9 7.1 29.8 3.0 21 21 A E E -D 12 0B 125 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.850 37.4-179.5 -95.6 141.1 6.0 28.4 6.3 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.4 -0.986 26.9-121.8-146.6 152.9 8.4 28.7 9.2 23 23 A L E -Df 10 84B 15 60,-3.0 62,-2.8 -2,-0.3 2,-0.7 -0.773 22.3-132.6 -91.9 125.6 8.7 27.9 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.734 32.8-174.2 -78.8 112.6 9.4 30.7 15.4 25 25 A D > - 0 0 4 60,-2.8 3,-2.1 -2,-0.7 62,-0.3 -0.855 26.1-178.8-123.5 96.9 12.2 29.1 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.707 87.8 63.5 -64.7 -15.7 13.4 31.0 20.5 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.322 87.4 86.6 -88.7 7.2 15.9 28.1 20.9 28 28 A A < - 0 0 0 -3,-2.1 59,-3.1 57,-0.2 60,-0.2 -0.928 57.3-164.3-112.3 127.1 17.6 29.0 17.6 29 29 A D S S+ 0 0 26 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.856 78.4 32.1 -68.7 -35.7 20.4 31.5 17.4 30 30 A D S S- 0 0 28 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.725 83.2-108.3-124.2 163.9 20.1 31.8 13.6 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.857 33.5-170.0 -98.7 130.4 17.5 31.6 10.9 32 32 A V E -gH 76 84B 0 52,-1.9 52,-3.0 -2,-0.4 2,-0.3 -0.989 4.1-176.2-132.7 123.2 17.6 28.5 8.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.903 30.3-103.5-121.3 145.4 15.7 28.0 5.5 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.085 68.5 -53.4 -56.7 163.3 15.4 25.1 3.1 35 35 A E S S+ 0 0 107 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.107 79.6 133.9 -52.8 130.8 17.3 25.2 -0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.942 55.4 -91.8-165.2 161.8 16.5 28.3 -2.2 37 37 A S + 0 0 103 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.719 40.5 177.8 -82.5 136.6 18.3 30.9 -4.2 38 38 A L - 0 0 20 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.971 28.3-108.3-134.8 152.2 19.4 34.2 -2.5 39 39 A P S S+ 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.399 70.9 21.0 -77.5 155.6 21.3 37.2 -3.8 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.200 94.5 -31.3 91.0-174.1 24.8 38.1 -2.9 41 41 A R - 0 0 240 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.433 54.6-169.7 -79.4 154.9 27.9 36.5 -1.6 42 42 A W E -I 59 0B 132 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.929 11.2-157.1-140.1 164.5 27.8 33.6 0.9 43 43 A K E -I 58 0B 111 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.983 30.5-101.5-138.2 151.8 30.1 31.6 3.1 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.360 37.7 176.2 -76.6 154.8 29.8 28.1 4.5 45 45 A K E -I 56 0B 72 11,-2.1 11,-2.8 -2,-0.1 2,-0.5 -0.979 23.4-140.8-146.8 150.1 28.7 27.4 8.1 46 46 A M E -I 55 0B 130 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.969 23.2-173.4-112.0 134.4 28.1 24.2 10.1 47 47 A I E -I 54 0B 2 7,-2.5 7,-2.4 -2,-0.5 2,-0.3 -0.974 3.9-164.0-129.1 144.8 25.1 24.5 12.5 48 48 A G E +I 53 0B 0 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.773 23.1 131.2-130.7 167.9 24.1 21.9 15.1 49 49 A G E > -I 52 0B 3 3,-1.7 3,-2.3 -2,-0.3 2,-0.1 -0.883 68.2 -4.0-178.8-154.0 21.3 20.8 17.4 50 50 A I T 3 S+ 0 0 15 -2,-0.3 101,-2.1 1,-0.3 102,-0.7 -0.415 133.2 21.2 -59.0 130.6 19.5 17.6 18.2 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.328 120.9 -90.2 90.6 -10.0 20.9 14.9 15.9 52 52 A G E < -I 49 0B 26 -3,-2.3 -3,-1.7 100,-0.1 2,-0.3 -0.807 64.9 -25.7 111.2-148.1 24.1 16.7 15.1 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.752 36.1-165.7-116.9 152.2 25.2 19.2 12.4 54 54 A I E -I 47 0B 23 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.4 -0.949 26.1-118.8-128.2 156.1 24.3 20.2 8.9 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.801 38.4 173.4 -93.4 132.6 26.2 22.4 6.4 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.850 32.9-115.9-132.4 166.6 24.6 25.6 5.2 57 57 A R E -IJ 44 77B 54 20,-2.6 20,-2.5 -2,-0.3 2,-0.6 -0.930 28.4-141.9-103.8 129.5 25.3 28.7 3.2 58 58 A Q E -IJ 43 76B 32 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.842 18.5-176.5 -97.3 120.0 25.3 32.0 5.1 59 59 A Y E -IJ 42 75B 14 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.936 12.2-150.2-114.8 133.1 23.8 35.0 3.3 60 60 A D E + 0 0 74 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.651 67.5 23.2-104.2 163.1 23.9 38.5 5.0 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.891 76.1 162.9 52.5 48.0 21.6 41.5 4.7 62 62 A I E - J 0 73B 9 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.844 32.3-137.6 -96.3 128.8 18.6 39.5 3.6 63 63 A I E + J 0 72B 109 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.667 27.7 175.7 -88.8 138.3 15.2 41.1 3.9 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.982 26.3-143.0-136.4 150.2 12.4 39.0 5.1 65 65 A E E -EJ 14 70B 78 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.6 -0.983 18.3-168.0-112.9 123.3 8.8 39.5 6.0 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.3 -2,-0.5 -53,-0.2 -0.956 72.0 -32.3-118.0 111.3 7.6 37.5 9.1 67 67 A A T 3 S- 0 0 44 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.882 128.8 -43.9 44.7 41.1 3.9 37.4 9.6 68 68 A G T 3 S+ 0 0 70 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.390 116.6 112.2 94.7 -6.0 3.7 40.9 8.2 69 69 A H E < - J 0 66B 72 -3,-2.3 -3,-3.0 2,-0.0 2,-0.2 -0.909 60.1-137.6-108.2 119.7 6.7 42.3 10.0 70 70 A K E + J 0 65B 165 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.529 30.1 163.9 -78.8 140.1 9.8 43.3 7.9 71 71 A A E - J 0 64B 9 -7,-2.5 -7,-2.9 -2,-0.2 2,-0.4 -0.961 22.8-147.7-145.2 161.0 13.2 42.5 9.2 72 72 A I E + J 0 63B 83 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.994 39.6 102.0-132.2 143.3 16.7 42.3 7.8 73 73 A G E - 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