==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-11 3QAA . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 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) . 10019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 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 . 5 2.5 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 . 22 11.1 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 3 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 3 1 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 88 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.1 -0.5 38.9 18.2 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.985 360.0-158.8-111.2 119.2 -0.3 36.7 21.2 3 3 A I E -A 197 0A 33 194,-3.8 194,-2.5 -2,-0.5 2,-0.1 -0.896 2.7-150.9-107.4 118.8 0.6 33.1 20.2 4 4 A T - 0 0 72 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.372 13.6-134.7 -79.3 167.8 -0.2 30.2 22.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.151 71.9 110.3-120.4 20.7 2.0 27.2 22.4 6 6 A W S S+ 0 0 195 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.768 93.1 22.0 -61.0 -28.6 -0.5 24.4 22.3 7 7 A K S S- 0 0 160 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.828 111.1 -67.0-133.6 171.4 0.6 23.8 18.8 8 8 A R - 0 0 110 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.454 47.9-122.5 -60.4 132.3 3.7 24.7 16.7 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.520 47.5 169.7 -78.9 77.8 4.0 28.5 16.3 10 10 A L E +D 23 0B 70 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.758 6.9 174.9 -91.9 137.9 4.0 28.4 12.5 11 11 A V E -D 22 0B 20 11,-3.0 11,-2.7 -2,-0.4 2,-0.4 -0.898 33.8-103.2-135.9 164.9 3.7 31.6 10.4 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.745 38.5-174.4 -86.2 133.6 3.9 32.6 6.8 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.4 -2,-0.4 2,-0.5 -0.876 18.2-145.5-121.6 156.5 7.1 34.3 5.7 14 14 A K E +DE 19 65B 96 51,-2.2 51,-2.4 -2,-0.3 2,-0.4 -0.984 29.1 162.2-122.5 123.7 8.1 36.0 2.4 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.1 -2,-0.5 49,-0.1 -0.996 66.1 -4.9-145.1 134.5 11.7 35.6 1.4 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.783 130.6 -56.0 49.5 34.6 13.4 36.0 -1.9 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.510 116.4 109.7 81.9 6.3 10.0 36.6 -3.5 18 18 A Q E < -D 15 0B 83 -3,-2.1 -3,-2.4 2,-0.0 2,-0.4 -0.914 64.4-130.4-117.6 143.1 8.6 33.3 -2.2 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.745 34.9 168.6 -85.7 136.2 6.0 32.4 0.4 20 20 A K E -D 13 0B 30 -7,-2.4 -7,-3.2 -2,-0.4 2,-0.4 -0.944 34.5-119.4-137.2 161.5 7.1 29.8 3.0 21 21 A E E +D 12 0B 127 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.838 38.9 178.9 -94.3 137.4 5.9 28.4 6.3 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-3.0 -2,-0.4 2,-0.4 -0.993 28.3-119.0-145.9 152.8 8.3 28.8 9.2 23 23 A L E -Df 10 84B 7 60,-2.7 62,-3.2 -2,-0.3 2,-0.7 -0.747 21.6-133.3 -88.9 126.1 8.6 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.748 36.4-172.9 -77.4 113.4 9.1 31.0 15.3 25 25 A D > - 0 0 16 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.833 29.2-179.5-129.8 99.6 11.9 29.5 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.695 86.5 61.1 -70.1 -15.4 13.3 31.0 20.5 27 27 A G T 3 S+ 0 0 17 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.446 88.5 86.8 -89.0 1.2 15.8 28.2 20.9 28 28 A A < - 0 0 16 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.898 57.3-165.9-102.5 122.8 17.5 29.0 17.6 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.877 77.6 36.1 -65.7 -38.3 20.2 31.7 17.6 30 30 A D S S- 0 0 50 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.763 85.3-109.9-118.5 157.8 20.0 32.0 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.764 34.8-171.0 -86.8 128.6 17.4 31.8 11.0 32 32 A V E -gH 76 84B 5 52,-2.0 52,-3.1 -2,-0.4 2,-0.3 -0.989 2.9-174.0-132.9 121.3 17.7 28.7 8.9 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.2 -0.896 30.2-103.0-117.5 146.7 15.7 28.2 5.7 34 34 A E - 0 0 75 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.119 68.0 -55.6 -59.0 162.8 15.5 25.1 3.4 35 35 A E S S+ 0 0 109 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.117 80.3 132.7 -52.2 128.8 17.5 25.1 0.1 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.940 54.8 -98.0-163.7 166.0 16.7 28.1 -2.0 37 37 A S - 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.789 35.8-178.6 -95.5 141.4 18.5 30.7 -4.0 38 38 A L - 0 0 11 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.954 30.0-103.1-133.3 154.6 19.2 34.2 -2.6 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.407 73.9 15.8 -78.5 155.6 20.9 37.2 -4.2 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.226 95.4 -21.0 85.5-168.3 24.4 38.3 -3.4 41 41 A R + 0 0 230 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.301 54.1 177.6 -78.3 155.2 27.5 36.9 -1.7 42 42 A W E -I 59 0B 130 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.963 13.6-152.8-148.0 166.3 27.5 34.1 0.8 43 43 A K E -I 58 0B 110 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.976 29.9 -97.1-141.5 156.0 30.0 32.1 2.8 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.397 42.0 172.2 -75.2 147.8 30.0 28.6 4.2 45 45 A K E -I 56 0B 71 11,-2.0 11,-3.1 -2,-0.1 2,-0.5 -0.982 26.4-138.2-149.6 149.9 29.1 27.8 7.8 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.966 22.8-177.7-108.3 129.1 28.4 24.8 10.0 47 47 A I E -I 54 0B 18 7,-2.5 7,-2.4 -2,-0.5 2,-0.1 -0.971 8.8-154.4-125.4 148.2 25.5 24.9 12.5 48 48 A G + 0 0 32 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.433 23.7 146.4-110.9-172.7 24.5 22.2 14.9 49 49 A G > - 0 0 28 3,-0.3 3,-1.9 -2,-0.1 2,-0.1 -0.824 64.4 -27.8 168.6-171.9 21.4 21.0 16.8 50 50 A I T 3 S+ 0 0 26 1,-0.3 101,-1.8 -2,-0.2 102,-0.9 -0.437 131.3 26.4 -62.4 135.6 20.1 17.7 17.9 51 51 A G T 3 S- 0 0 32 128,-0.3 -1,-0.3 100,-0.2 2,-0.2 0.434 123.7 -77.8 86.9 1.5 21.4 15.0 15.7 52 52 A G < - 0 0 31 -3,-1.9 -3,-0.3 100,-0.1 99,-0.3 -0.672 65.0 -37.7 114.9-172.1 24.6 16.9 14.7 53 53 A F - 0 0 138 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.687 37.7-159.9 -99.9 154.5 25.7 19.6 12.3 54 54 A I E -I 47 0B 19 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.4 -0.950 22.6-120.0-127.2 151.1 24.7 20.7 8.8 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.775 39.5 174.7 -86.5 132.8 26.6 22.8 6.3 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.0 -2,-0.4 2,-0.5 -0.856 33.4-114.5-130.2 168.6 24.8 25.9 5.2 57 57 A R E -IJ 44 77B 50 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.923 28.3-144.4-102.1 128.3 25.3 29.0 3.1 58 58 A Q E -IJ 43 76B 30 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.4 -0.851 18.2-177.3 -95.2 115.6 25.3 32.3 5.1 59 59 A Y E -IJ 42 75B 8 16,-2.5 16,-2.5 -2,-0.6 3,-0.3 -0.943 12.6-151.2-108.1 132.4 23.8 35.3 3.3 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.661 67.4 23.6-101.1 162.0 23.9 38.7 5.1 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.922 76.2 159.1 57.5 50.8 21.5 41.6 4.8 62 62 A I E - J 0 73B 13 11,-2.8 11,-2.2 -3,-0.3 2,-0.4 -0.884 34.1-137.7-105.3 134.9 18.5 39.7 3.6 63 63 A I E + J 0 72B 108 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.753 24.4 178.5 -92.8 135.6 15.0 41.1 4.0 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.7 -2,-0.4 2,-0.6 -0.990 24.5-140.5-132.3 144.6 12.2 38.8 5.2 65 65 A E E -EJ 14 70B 71 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.937 21.0-166.2-102.1 120.8 8.6 39.5 5.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.963 70.1 -32.7-116.3 112.5 7.5 37.6 9.0 67 67 A A T 3 S- 0 0 42 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.868 129.7 -42.6 42.3 44.0 3.7 37.4 9.5 68 68 A G T 3 S+ 0 0 63 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.371 118.3 110.5 89.3 -2.6 3.5 40.9 8.0 69 69 A H E < - J 0 66B 72 -3,-2.4 -3,-3.1 2,-0.0 2,-0.3 -0.914 61.1-137.1-108.6 124.3 6.5 42.4 9.7 70 70 A K E + J 0 65B 157 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.538 28.6 167.9 -82.4 141.1 9.6 43.3 7.7 71 71 A A E - J 0 64B 8 -7,-2.7 -7,-2.9 -2,-0.3 2,-0.4 -0.969 20.2-148.8-142.3 155.3 13.0 42.4 9.2 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.983 40.2 97.3-126.4 144.1 16.5 42.4 7.8 73 73 A G E - 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