==== 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 27-MAR-98 1A8K . COMPND 2 MOLECULE: HIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR I.T.WEBER,J.WU,J.ADOMAT,R.W.HARRISON,A.R.KIMMEL,E.M.WONDRAK, . 398 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 280 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 34.2 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 67 16.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 RESIDUES PER ALPHA HELIX . 0 3 5 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 . 4 3 6 1 1 4 2 4 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 . 1 0 2 0 1 0 3 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 85 0, 0.0 198,-1.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 146.5 66.3 10.7 11.7 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.985 360.0-156.4-111.9 112.2 66.2 14.5 12.0 3 3 A I E -A 197 0A 36 194,-3.2 194,-2.5 -2,-0.6 2,-0.3 -0.754 2.4-152.9 -98.3 131.4 63.1 15.2 13.9 4 4 A T E -A 196 0A 66 -2,-0.4 3,-0.4 192,-0.2 192,-0.2 -0.727 13.7-133.1 -96.8 160.8 61.4 18.6 13.6 5 5 A L S S+ 0 0 0 190,-0.6 186,-0.2 -2,-0.3 185,-0.1 0.222 75.8 103.5-106.0 21.5 59.3 20.1 16.4 6 6 A W S S+ 0 0 178 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.693 94.4 33.3 -73.9 -16.9 56.1 21.4 14.6 7 7 A K S S- 0 0 160 -3,-0.4 180,-0.0 3,-0.0 0, 0.0 -0.944 110.2 -81.1-132.2 158.5 54.5 18.3 16.1 8 8 A R - 0 0 81 -2,-0.3 2,-2.7 1,-0.1 119,-0.1 -0.434 49.5-115.1 -61.9 122.2 55.1 16.5 19.4 9 9 A P + 0 0 5 0, 0.0 15,-1.4 0, 0.0 2,-0.2 -0.250 48.6 171.2 -57.8 66.9 58.2 14.2 18.9 10 10 A L E +D 23 0B 72 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.531 3.4 173.2 -85.2 145.4 56.5 10.9 19.4 11 11 A V E -D 22 0B 12 11,-1.7 11,-2.4 -2,-0.2 2,-0.4 -0.891 32.6-108.6-145.3 156.3 58.5 7.8 18.6 12 12 A T E -D 21 0B 69 -2,-0.3 55,-2.7 9,-0.2 2,-0.4 -0.850 33.4-173.4 -97.9 134.5 57.8 4.0 19.0 13 13 A I E -DE 20 66B 0 7,-3.2 7,-1.5 -2,-0.4 2,-0.7 -0.957 20.5-144.2-126.0 141.7 59.7 2.1 21.7 14 14 A K E +DE 19 65B 98 51,-1.8 51,-1.5 -2,-0.4 2,-0.4 -0.958 29.3 173.8-105.5 110.8 59.7 -1.7 22.4 15 15 A I E > -DE 18 64B 0 3,-3.5 3,-0.8 -2,-0.7 49,-0.1 -0.975 68.1 -8.0-121.4 122.4 59.9 -2.0 26.3 16 16 A G T 3 S- 0 0 53 47,-0.7 -1,-0.1 -2,-0.4 3,-0.1 0.654 132.8 -53.8 68.8 18.8 59.7 -5.4 28.0 17 17 A G T 3 S+ 0 0 57 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.542 118.9 112.3 89.4 10.6 58.7 -6.9 24.6 18 18 A Q E < -D 15 0B 102 -3,-0.8 -3,-3.5 2,-0.0 -1,-0.3 -0.944 62.3-135.6-119.7 138.9 55.9 -4.4 24.2 19 19 A L E +D 14 0B 112 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.574 35.3 157.0 -91.5 149.2 55.6 -1.5 21.7 20 20 A K E -D 13 0B 28 -7,-1.5 -7,-3.2 -2,-0.2 2,-0.2 -0.928 42.0-105.7-167.7 150.1 54.5 1.9 23.0 21 21 A E E -D 12 0B 104 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.620 37.1-178.4 -79.8 154.7 54.7 5.5 22.0 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-1.7 -2,-0.2 2,-0.3 -0.995 24.1-125.5-153.0 144.0 57.1 7.7 24.0 23 23 A L E -Df 10 84B 1 60,-1.7 62,-3.1 -2,-0.3 2,-0.7 -0.720 23.0-125.5 -95.3 145.1 57.9 11.4 23.6 24 24 A L E - f 0 85B 0 -15,-1.4 2,-0.6 -2,-0.3 62,-0.1 -0.824 34.1-169.2 -93.8 114.8 61.6 12.4 23.2 25 25 A D > + 0 0 0 60,-2.8 3,-1.1 -2,-0.7 62,-0.4 -0.870 29.8 179.5-123.7 106.0 62.2 14.9 25.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 99,-0.1 0.695 86.8 60.9 -71.0 -14.9 65.3 17.1 26.2 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.4 96,-0.1 -1,-0.2 0.209 89.8 81.4 -98.0 16.2 63.8 18.6 29.4 28 28 A A < - 0 0 18 -3,-1.1 59,-2.3 57,-0.2 60,-0.1 -0.985 60.4-159.0-121.5 132.4 63.7 15.4 31.4 29 29 A D S S+ 0 0 56 -2,-0.4 59,-1.3 57,-0.2 2,-0.3 0.771 78.4 27.2 -77.5 -27.1 66.7 13.9 33.2 30 30 A D S S- 0 0 73 57,-0.2 2,-0.6 58,-0.1 57,-0.2 -0.835 82.2-101.8-130.1 178.7 65.1 10.5 33.2 31 31 A T E -g 75 0B 0 43,-0.5 45,-3.2 -2,-0.3 2,-0.5 -0.828 29.8-171.3-110.4 117.7 62.7 8.2 31.5 32 32 A V E -g 76 0B 6 -2,-0.6 52,-2.3 52,-0.3 2,-0.3 -0.913 2.1-168.5-113.4 126.6 59.2 7.6 33.0 33 33 A I E -g 77 0B 0 43,-2.5 45,-1.9 -2,-0.5 3,-0.2 -0.866 29.4-106.0-110.8 145.4 56.9 5.0 31.6 34 34 A E - 0 0 48 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.207 67.0 -54.9 -62.1 164.6 53.2 4.7 32.5 35 35 A E S S+ 0 0 113 43,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.186 79.6 144.0 -48.9 122.0 52.2 1.8 34.8 36 36 A M - 0 0 22 -3,-0.2 2,-1.0 41,-0.1 -3,-0.1 -0.990 53.3 -99.7-160.0 163.6 53.4 -1.6 33.6 37 37 A S + 0 0 111 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.727 42.5 170.7 -92.7 99.1 54.8 -5.0 34.5 38 38 A L - 0 0 13 -2,-1.0 2,-0.1 2,-0.1 -2,-0.0 -0.834 33.0-121.7-109.0 134.8 58.4 -5.0 34.1 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.474 70.5 61.5 -70.9 162.8 60.4 -7.9 35.4 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.5 19,-0.1 -2,-0.1 -0.579 90.5 -54.3 116.2 178.6 63.1 -7.1 37.8 41 41 A R - 0 0 229 -2,-0.2 2,-0.4 19,-0.1 19,-0.4 -0.869 49.1-152.2-102.6 119.5 63.5 -5.6 41.2 42 42 A W - 0 0 128 -2,-0.5 17,-0.2 17,-0.1 15,-0.1 -0.791 9.1-163.3-101.5 146.1 62.0 -2.1 41.9 43 43 A K - 0 0 111 15,-1.0 15,-0.2 -2,-0.4 13,-0.1 -0.955 31.9-116.5-123.9 107.1 63.2 0.5 44.3 44 44 A P + 0 0 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 0.094 41.1 172.4 -45.4 150.7 60.5 3.3 45.0 45 45 A K E -I 56 0C 61 11,-0.9 11,-2.8 2,-0.0 2,-0.4 -0.947 27.8-136.5-153.8 172.4 61.4 6.9 44.0 46 46 A M E +I 55 0C 93 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.998 22.4 173.8-138.5 131.9 59.9 10.3 43.8 47 47 A I E -I 54 0C 26 7,-1.3 7,-2.7 -2,-0.4 2,-0.3 -0.868 14.7-152.4-132.4 160.8 60.6 12.6 40.8 48 48 A G E +I 53 0C 37 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.910 15.5 171.0-133.4 165.8 58.9 15.9 40.2 49 49 A G - 0 0 32 3,-2.2 100,-0.1 101,-0.5 -21,-0.0 -0.614 60.6 -46.9-151.6-154.1 58.0 17.9 37.2 50 50 A I S S+ 0 0 12 -2,-0.2 101,-0.2 1,-0.2 3,-0.1 0.549 136.0 42.6 -68.3 -9.6 56.1 21.0 36.2 51 51 A G S S- 0 0 24 99,-2.8 100,-0.3 1,-0.4 2,-0.3 0.804 118.5 -92.7 -99.0 -42.9 53.2 19.8 38.3 52 52 A G - 0 0 27 98,-1.5 -3,-2.2 100,-0.1 -1,-0.4 -0.957 63.3 -27.9 159.7-148.5 54.8 18.5 41.5 53 53 A F E -I 48 0C 151 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.603 44.9-173.9-101.8 153.8 56.1 15.0 42.6 54 54 A I E -I 47 0C 18 -7,-2.7 -7,-1.3 -2,-0.2 2,-0.5 -0.898 27.1-114.8-135.9 164.6 55.0 11.5 41.7 55 55 A K E -I 46 0C 158 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.3 -0.911 36.1-175.9-104.2 131.6 56.0 8.1 43.1 56 56 A V E -I 45 0C 3 -11,-2.8 -11,-0.9 -2,-0.5 2,-0.3 -0.980 26.9-128.2-137.2 137.5 57.8 5.8 40.7 57 57 A R E - H 0 77B 45 20,-1.9 20,-2.3 -2,-0.4 2,-0.5 -0.559 32.9-136.6 -72.5 132.3 59.1 2.3 40.8 58 58 A Q E - H 0 76B 39 -2,-0.3 -15,-1.0 18,-0.2 2,-0.4 -0.826 20.1-172.8-103.0 124.9 62.7 2.2 39.8 59 59 A Y E - H 0 75B 8 16,-1.6 16,-1.8 -2,-0.5 2,-0.4 -0.947 14.9-145.2-110.0 135.4 64.1 -0.4 37.3 60 60 A D E - 0 0 93 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.829 68.5 -4.0-103.8 140.3 67.8 -0.5 36.7 61 61 A Q E S+ 0 0 154 -2,-0.4 2,-0.3 1,-0.2 13,-0.2 0.836 75.9 174.1 44.3 64.0 69.4 -1.4 33.5 62 62 A I E - H 0 73B 24 11,-3.2 11,-1.5 -3,-0.3 2,-0.6 -0.706 31.2-124.8 -94.2 139.7 66.4 -2.3 31.3 63 63 A I E + H 0 72B 102 -2,-0.3 -47,-0.7 9,-0.2 2,-0.3 -0.758 41.2 162.6 -89.8 122.1 66.8 -3.0 27.6 64 64 A I E -EH 15 71B 1 7,-3.1 7,-2.9 -2,-0.6 2,-0.5 -0.966 28.9-143.5-137.9 147.6 64.7 -0.8 25.5 65 65 A E E -EH 14 70B 65 -51,-1.5 -51,-1.8 -2,-0.3 2,-0.7 -0.971 8.1-160.6-115.6 121.5 64.8 0.1 21.8 66 66 A I E > S-EH 13 69B 0 3,-1.7 3,-2.1 -2,-0.5 -53,-0.2 -0.898 79.6 -26.8-104.5 109.8 63.8 3.6 20.7 67 67 A C T 3 S- 0 0 67 -55,-2.7 2,-0.3 -2,-0.7 -1,-0.2 0.946 129.0 -47.9 52.7 52.1 62.9 3.7 17.0 68 68 A G T 3 S+ 0 0 58 -3,-0.3 -1,-0.3 -56,-0.2 2,-0.2 0.145 117.0 112.1 77.5 -27.6 65.2 0.6 16.4 69 69 A H E < - H 0 66B 74 -3,-2.1 -3,-1.7 -2,-0.3 2,-0.3 -0.527 63.5-130.5 -72.9 154.8 68.2 2.0 18.4 70 70 A K E + H 0 65B 121 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.789 26.6 175.2-113.1 151.5 68.9 0.2 21.6 71 71 A A E - 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