==== 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 1HTE . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.JHOTI,A.WONACOTT,P.MURRAY-RUST . 202 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9715.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 32.2 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 . 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 . 28 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 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 RESIDUES PER ALPHA HELIX . 1 2 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 0 PARALLEL BRIDGES PER LADDER . 4 1 5 1 1 2 1 0 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 0 2 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 0 121 0, 0.0 2,-0.4 0, 0.0 198,-0.4 0.000 360.0 360.0 360.0 96.6 30.3 40.0 3.0 2 2 A Q - 0 0 136 196,-0.2 2,-0.4 194,-0.0 196,-0.2 -0.596 360.0-160.4 -81.4 126.8 29.8 37.0 0.7 3 3 A I B -A 197 0A 48 194,-2.8 194,-1.8 -2,-0.4 2,-0.2 -0.898 12.4-142.8-104.1 135.1 28.9 33.7 2.5 4 4 A T - 0 0 69 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.633 9.8-138.6-101.1 158.7 29.5 30.5 0.5 5 5 A L S S+ 0 0 3 190,-0.4 186,-0.3 -2,-0.2 185,-0.1 0.037 75.9 107.2-109.0 28.6 27.3 27.5 0.6 6 6 A W S S+ 0 0 176 1,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.875 92.3 26.5 -65.2 -38.5 30.1 25.0 0.7 7 7 A Q S S- 0 0 135 -3,-0.4 -1,-0.1 1,-0.0 0, 0.0 -0.820 110.1 -79.8-123.1 151.6 29.1 24.5 4.3 8 8 A R - 0 0 97 -2,-0.3 2,-1.4 1,-0.1 119,-0.1 -0.429 54.2-114.4 -51.1 131.7 25.7 25.0 6.0 9 9 A P + 0 0 5 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.503 48.0 169.0 -79.3 79.5 25.4 28.8 6.6 10 10 A L E -D 23 0B 80 -2,-1.4 2,-0.3 13,-0.2 13,-0.3 -0.761 7.4-179.7-102.0 126.8 25.4 29.2 10.4 11 11 A V E -D 22 0B 13 11,-3.0 11,-2.0 -2,-0.4 2,-0.1 -0.834 32.7-105.1-121.6 162.0 25.8 32.5 12.2 12 12 A T E -D 21 0B 67 -2,-0.3 55,-0.8 9,-0.2 2,-0.4 -0.409 34.9-170.0 -78.2 146.7 25.9 33.7 15.8 13 13 A I E -DE 20 66B 0 7,-2.9 7,-2.3 53,-0.2 2,-0.6 -0.940 13.6-144.9-132.4 138.2 22.7 35.3 17.0 14 14 A K E +DE 19 65B 86 51,-1.7 51,-1.7 -2,-0.4 2,-0.4 -0.984 28.9 165.4-110.3 123.1 22.5 37.2 20.3 15 15 A I - 0 0 8 3,-2.5 49,-0.1 -2,-0.6 -2,-0.1 -0.983 62.4 -14.8-136.7 138.8 19.1 36.7 21.9 16 16 A G S S- 0 0 72 -2,-0.4 2,-1.0 47,-0.3 3,-0.1 0.646 128.6 -46.9 29.8 55.7 18.2 37.5 25.6 17 17 A G S S+ 0 0 66 1,-0.3 -1,-0.2 0, 0.0 0, 0.0 -0.782 118.9 109.8 100.8 -75.4 21.8 37.7 26.9 18 18 A Q - 0 0 89 -2,-1.0 -3,-2.5 -4,-0.2 2,-0.5 0.403 62.8-142.9 -33.4 144.3 22.8 34.6 25.1 19 19 A L E +D 14 0B 121 -5,-0.3 2,-0.3 -3,-0.1 -5,-0.2 -0.991 37.5 157.6-112.2 110.3 24.9 33.8 22.1 20 20 A K E -D 13 0B 46 -7,-2.3 -7,-2.9 -2,-0.5 2,-0.4 -0.771 33.7-122.8-120.6 171.6 23.3 31.0 20.2 21 21 A E E -D 12 0B 115 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.973 25.4-177.9-132.9 148.1 23.7 30.1 16.6 22 22 A A E -D 11 0B 0 -11,-2.0 -11,-3.0 -2,-0.4 2,-0.4 -0.829 28.6-105.8-133.8 161.9 21.2 29.8 13.8 23 23 A L E -Df 10 84B 1 60,-1.5 62,-3.2 -2,-0.3 2,-0.7 -0.817 24.9-131.5-101.1 124.7 21.0 28.9 10.2 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.5 -2,-0.4 62,-0.1 -0.764 38.2-176.3 -78.4 112.4 20.5 31.6 7.6 25 25 A D E > - f 0 86B 1 60,-2.5 3,-1.0 -2,-0.7 62,-0.5 -0.844 34.2-175.2-138.5 110.5 17.7 30.1 5.5 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.543 88.4 64.7 -73.4 -6.7 16.2 31.4 2.4 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.751 87.7 80.7 -92.3 -26.1 13.6 28.5 2.5 28 28 A A < - 0 0 18 -3,-1.0 59,-4.3 57,-0.2 60,-0.1 -0.742 56.3-167.5 -89.4 128.0 12.0 29.7 5.8 29 29 A D S S+ 0 0 50 -2,-0.5 59,-0.7 57,-0.3 2,-0.2 0.809 78.8 29.0 -68.5 -49.8 9.5 32.6 5.7 30 30 A D S S- 0 0 48 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.630 88.6-104.0-114.3 175.3 9.6 33.0 9.4 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.907 31.7-167.0-104.2 126.4 12.2 32.5 12.1 32 32 A V E -gH 76 84B 4 52,-1.3 52,-3.5 -2,-0.4 2,-0.2 -0.964 7.2-166.2-114.3 142.1 11.8 29.4 14.4 33 33 A L E -g 77 0B 0 43,-1.9 45,-2.1 -2,-0.4 47,-0.6 -0.722 32.6 -86.8-126.5 157.8 13.8 29.1 17.6 34 34 A E S S- 0 0 60 -2,-0.2 -1,-0.1 1,-0.2 49,-0.0 -0.478 71.9 -74.2 -58.3 147.9 14.6 26.3 20.1 35 35 A E S S+ 0 0 120 45,-0.2 2,-0.3 43,-0.1 -1,-0.2 -0.138 81.0 137.8 -46.2 120.6 11.8 26.0 22.7 36 36 A M - 0 0 38 -3,-0.1 2,-0.6 2,-0.0 -3,-0.1 -0.892 54.1 -97.9-153.8-177.7 12.4 29.0 25.0 37 37 A S - 0 0 102 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.903 33.6-171.9-126.9 109.1 10.2 31.6 26.8 38 38 A L - 0 0 24 -2,-0.6 2,-0.4 1,-0.1 4,-0.1 -0.485 31.4 -99.8 -87.5 157.6 9.8 35.1 25.3 39 39 A P S S+ 0 0 110 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.637 82.2 22.0 -86.5 134.2 8.1 38.0 27.0 40 40 A G S S- 0 0 64 -2,-0.4 2,-0.3 19,-0.1 -2,-0.1 -0.655 98.0 -41.8 111.4-165.3 4.5 38.8 26.1 41 41 A R - 0 0 237 -2,-0.2 19,-0.5 19,-0.0 2,-0.2 -0.766 49.6-153.3-103.9 151.7 1.7 36.9 24.6 42 42 A W - 0 0 119 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.673 11.7-140.2-117.6 157.3 1.9 34.5 21.7 43 43 A K E -I 58 0B 140 15,-1.1 15,-3.9 -2,-0.2 2,-0.2 -0.976 30.9-123.8-116.5 125.4 -0.5 33.2 19.1 44 44 A P E +I 57 0B 69 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.548 36.4 175.4 -67.9 142.9 -0.1 29.5 18.4 45 45 A K E -I 56 0B 72 11,-1.3 11,-1.6 -2,-0.2 2,-0.5 -0.911 28.9-131.3-147.5 158.5 0.6 28.6 14.8 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.996 23.3-175.1-119.6 117.6 1.4 25.4 12.8 47 47 A I E -I 54 0B 22 7,-2.4 7,-3.1 -2,-0.5 2,-0.4 -0.928 9.0-169.0-111.3 135.7 4.4 25.6 10.4 48 48 A G E +I 53 0B 33 -2,-0.5 5,-0.3 5,-0.3 2,-0.1 -0.971 21.3 140.8-131.6 148.0 5.1 22.6 8.2 49 49 A G E > -I 52 0B 25 3,-2.1 3,-1.3 -2,-0.4 2,-0.4 -0.118 65.4 -6.9-134.1-128.0 7.9 21.5 6.0 50 50 A I T 3 S+ 0 0 6 151,-0.4 101,-1.8 1,-0.3 102,-1.1 -0.556 134.6 20.7 -79.5 120.7 9.5 18.1 5.3 51 51 A G T 3 S- 0 0 32 128,-0.4 -1,-0.3 -2,-0.4 102,-0.1 0.623 124.6 -94.8 92.2 5.7 8.2 15.4 7.6 52 52 A G E < -I 49 0B 25 -3,-1.3 -3,-2.1 100,-0.1 2,-0.2 -0.386 63.1 -14.1 94.1-161.8 5.2 17.6 8.2 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 98,-0.1 -5,-0.3 -0.578 41.9-169.8 -87.8 142.7 3.8 20.3 10.6 54 54 A I E -I 47 0B 25 -7,-3.1 -7,-2.4 -2,-0.2 2,-0.7 -0.914 26.8-114.4-127.2 164.2 4.9 21.4 14.1 55 55 A K E +I 46 0B 114 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.1 -0.801 38.1 173.8-104.5 109.4 3.3 23.7 16.7 56 56 A V E -I 45 0B 1 -11,-1.6 -11,-1.3 -2,-0.7 2,-0.5 -0.354 31.3-122.9-106.6 164.7 5.2 27.0 17.5 57 57 A R E -IJ 44 77B 36 20,-1.2 20,-2.1 -13,-0.2 2,-0.2 -0.990 27.2-140.7-114.9 118.6 4.3 30.0 19.6 58 58 A Q E -IJ 43 76B 28 -15,-3.9 -15,-1.1 -2,-0.5 2,-0.4 -0.580 19.0-176.0 -82.1 136.1 4.3 33.3 17.6 59 59 A Y E - 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