==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACID PROTEINASE) 29-APR-94 1HTG . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.JHOTI,A.WONACOTT,P.MURRAY-RUST . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9920.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 . 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 . 42 21.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 2 1 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 PARALLEL BRIDGES PER LADDER . 2 3 2 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,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.9 29.9 39.2 4.9 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.958 360.0-160.9-113.2 125.2 29.9 36.8 2.0 3 3 A I E -A 197 0A 31 194,-3.6 194,-2.6 -2,-0.5 2,-0.1 -0.912 4.7-151.1-114.9 125.4 29.0 33.3 2.8 4 4 A T - 0 0 64 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.422 12.9-138.6 -82.1 158.3 29.7 30.1 0.8 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.132 74.2 104.3-112.4 24.9 27.5 27.1 0.9 6 6 A W S S+ 0 0 174 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.901 95.1 28.3 -67.2 -34.1 30.1 24.4 1.0 7 7 A Q S S- 0 0 135 -3,-0.3 -1,-0.0 1,-0.0 0, 0.0 -0.802 112.0 -77.1-112.7 167.0 29.2 24.1 4.6 8 8 A R - 0 0 129 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.445 47.8-115.7 -61.2 136.3 25.9 24.9 6.3 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.454 52.3 165.2 -78.8 72.5 25.4 28.6 6.7 10 10 A L E +D 23 0B 84 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.713 8.2 174.5 -90.5 139.5 25.4 28.7 10.5 11 11 A V E -D 22 0B 15 11,-3.0 11,-3.4 -2,-0.3 2,-0.5 -0.899 33.1-101.6-137.0 163.9 25.9 31.9 12.5 12 12 A T E -D 21 0B 64 -2,-0.3 55,-1.5 9,-0.2 2,-0.4 -0.766 36.7-171.7 -90.7 128.0 25.8 33.2 16.1 13 13 A I E -DE 20 66B 0 7,-3.4 7,-2.7 -2,-0.5 2,-0.6 -0.866 18.2-140.1-109.7 149.2 22.8 35.0 17.2 14 14 A K E +DE 19 65B 98 51,-2.6 51,-2.2 -2,-0.4 2,-0.6 -0.906 22.8 178.5-107.7 125.5 22.1 36.9 20.3 15 15 A I E > -DE 18 64B 2 3,-3.6 3,-2.0 -2,-0.6 49,-0.1 -0.896 66.1 -38.1-130.7 103.1 18.7 36.3 21.6 16 16 A G T 3 S- 0 0 61 -2,-0.6 2,-1.0 47,-0.6 -1,-0.2 0.961 124.2 -37.9 41.8 73.3 17.8 38.1 24.8 17 17 A G T 3 S+ 0 0 61 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.090 119.7 105.1 74.3 -38.4 21.0 37.7 26.5 18 18 A Q E < -D 15 0B 90 -3,-2.0 -3,-3.6 -2,-1.0 2,-0.5 -0.637 62.0-141.5 -85.8 138.5 21.7 34.2 25.2 19 19 A L E +D 14 0B 115 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.805 31.2 171.2 -84.3 126.7 24.1 33.4 22.4 20 20 A K E -D 13 0B 49 -7,-2.7 -7,-3.4 -2,-0.5 2,-0.5 -0.908 32.9-117.4-129.9 163.3 22.9 30.7 20.0 21 21 A E E +D 12 0B 101 -2,-0.3 62,-0.4 -9,-0.2 2,-0.4 -0.823 37.5 179.5 -92.2 135.5 23.8 29.0 16.8 22 22 A A E -D 11 0B 0 -11,-3.4 -11,-3.0 -2,-0.5 2,-0.5 -0.985 27.5-121.3-140.8 153.9 21.5 29.4 14.0 23 23 A L E -Df 10 84B 13 60,-2.9 62,-3.2 -2,-0.4 2,-0.9 -0.694 20.0-138.0 -81.0 118.8 20.9 28.4 10.4 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.7 -2,-0.5 62,-0.1 -0.615 33.5-177.2 -75.2 110.8 20.5 31.0 7.7 25 25 A D > - 0 0 17 60,-2.9 3,-1.8 -2,-0.9 62,-0.3 -0.769 30.8-177.9-124.3 104.2 17.7 29.6 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 99,-0.1 0.738 87.2 63.1 -69.9 -14.2 16.3 31.1 2.5 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.379 87.9 84.5 -88.6 1.7 13.7 28.2 2.3 28 28 A A < - 0 0 17 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.912 58.7-164.1-104.0 122.1 12.1 29.3 5.6 29 29 A D S S+ 0 0 58 -2,-0.6 59,-1.3 57,-0.2 2,-0.3 0.885 77.3 33.7 -64.9 -32.7 9.4 32.0 5.5 30 30 A D S S- 0 0 44 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.805 83.7-108.2-123.9 159.2 9.7 32.4 9.3 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.734 34.5-174.9 -86.4 129.2 12.2 32.3 12.1 32 32 A V E -gH 76 84B 6 52,-1.6 52,-2.3 -2,-0.4 2,-0.3 -0.972 3.6-166.2-130.7 117.1 11.8 29.3 14.4 33 33 A L E -g 77 0B 0 43,-3.5 45,-2.7 -2,-0.4 47,-0.4 -0.707 30.0-100.8 -97.2 149.6 13.8 28.7 17.5 34 34 A E E -g 78 0B 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.348 69.9 -56.4 -60.8 153.6 14.2 25.6 19.6 35 35 A E S S+ 0 0 112 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 0.032 82.8 136.1 -40.9 115.6 12.1 25.5 22.8 36 36 A M - 0 0 19 -3,-0.2 2,-0.7 2,-0.0 -3,-0.1 -0.969 52.9 -89.3-156.2 169.4 12.9 28.4 25.0 37 37 A S + 0 0 109 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.763 39.4 176.6 -96.7 118.2 11.4 31.0 27.2 38 38 A L - 0 0 23 -2,-0.7 2,-0.2 2,-0.1 39,-0.0 -0.945 30.6-111.9-118.2 139.3 10.5 34.4 25.8 39 39 A P S S+ 0 0 116 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.385 72.5 37.8 -49.2 123.5 8.9 37.4 27.3 40 40 A G S S- 0 0 57 -2,-0.2 2,-0.2 19,-0.1 -2,-0.1 -0.555 86.4 -55.0 132.2 176.3 5.5 38.2 26.1 41 41 A R - 0 0 246 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.534 54.7-161.1 -80.8 160.5 2.1 37.0 25.1 42 42 A W - 0 0 122 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.973 19.5-139.8-144.3 164.0 1.8 34.5 22.3 43 43 A K E -I 58 0B 145 15,-1.9 15,-3.7 -2,-0.3 2,-0.2 -0.896 27.7-121.1-112.0 139.7 -0.3 32.9 19.7 44 44 A P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.533 37.5 174.8 -74.0 149.6 -0.3 29.1 18.7 45 45 A K E -I 56 0B 63 11,-2.1 11,-3.0 -2,-0.2 2,-0.5 -0.984 26.4-134.7-144.3 152.9 0.5 28.5 15.1 46 46 A M E -I 55 0B 100 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.973 21.9-176.7-111.7 133.5 1.1 25.4 12.9 47 47 A I E -I 54 0B 25 7,-2.6 7,-2.9 -2,-0.5 2,-0.3 -0.952 6.9-161.8-126.2 144.4 4.0 25.3 10.5 48 48 A G E +I 53 0B 38 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.861 21.6 137.0-127.2 157.8 4.7 22.6 8.1 49 49 A G E > -I 52 0B 21 3,-2.3 3,-1.7 -2,-0.3 2,-0.2 -0.714 62.3 -9.4-158.8-143.8 7.6 21.3 6.1 50 50 A I T 3 S+ 0 0 23 1,-0.3 101,-2.3 -2,-0.2 102,-0.6 -0.466 133.0 18.7 -67.2 131.5 9.2 18.1 5.1 51 51 A G T 3 S- 0 0 32 128,-0.4 -1,-0.3 -2,-0.2 2,-0.3 0.553 123.7 -82.1 87.3 -3.3 7.7 15.5 7.2 52 52 A G E < -I 49 0B 27 -3,-1.7 -3,-2.3 100,-0.1 2,-0.3 -0.664 64.8 -28.3 111.2-164.3 4.7 17.4 8.1 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.3 -0.713 37.6-169.4-107.9 152.3 3.5 20.0 10.6 54 54 A I E -I 47 0B 24 -7,-2.9 -7,-2.6 -2,-0.3 2,-0.4 -0.974 25.4-118.0-130.8 152.9 4.4 21.1 14.1 55 55 A K E +I 46 0B 136 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.681 36.8 177.4 -87.6 133.3 2.8 23.4 16.6 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.6 -0.929 31.6-116.1-130.5 157.4 4.7 26.5 17.6 57 57 A R E -IJ 44 77B 53 20,-2.7 20,-1.9 -2,-0.3 2,-0.7 -0.813 31.0-140.6 -88.8 126.9 4.3 29.5 19.8 58 58 A Q E -IJ 43 76B 36 -15,-3.7 -15,-1.9 -2,-0.6 2,-0.5 -0.758 18.8-173.5 -87.6 117.5 4.3 32.7 17.9 59 59 A Y E - J 0 75B 11 16,-3.1 16,-2.7 -2,-0.7 3,-0.3 -0.879 10.3-147.3-108.7 136.6 6.0 35.7 19.4 60 60 A D E + 0 0 97 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.599 65.5 10.6 -99.0 158.8 5.9 39.2 18.0 61 61 A Q E S+ 0 0 157 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.866 73.1 164.8 44.2 52.3 8.4 42.0 17.9 62 62 A I E - J 0 73B 22 11,-2.5 11,-2.1 -3,-0.3 2,-0.6 -0.766 33.6-131.8 -94.4 133.5 11.4 40.2 19.2 63 63 A L E + J 0 72B 85 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.719 30.0 179.0 -84.1 123.4 14.8 41.7 18.8 64 64 A I E -EJ 15 71B 0 7,-3.3 7,-2.9 -2,-0.6 2,-0.6 -0.955 21.1-143.0-121.5 144.5 17.4 39.4 17.5 65 65 A E E -EJ 14 70B 69 -51,-2.2 -51,-2.6 -2,-0.4 2,-0.6 -0.901 13.6-173.4-110.9 122.7 20.9 40.0 16.7 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-1.4 -2,-0.6 -53,-0.2 -0.892 74.1 -32.7-114.7 108.5 22.4 38.3 13.7 67 67 A C T 3 S- 0 0 52 -55,-1.5 2,-0.7 -2,-0.6 -1,-0.2 0.943 126.3 -41.4 42.7 59.5 26.1 38.7 13.4 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 -0.106 119.1 110.7 88.5 -44.7 26.2 42.2 14.9 69 69 A H E < - 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