==== 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 02-DEC-06 2O40 . COMPND 2 MOLECULE: COVALENT DIMER HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 204 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10031.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 61.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 34.8 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 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 18 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 . 3 2 3 0 1 2 2 1 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 1 1 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 77 0, 0.0 202,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.9 -2.7 6.6 34.6 2 2 A Q E -A 202 0A 106 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.978 360.0-164.7-111.3 127.4 1.1 6.2 34.5 3 3 A I E -A 201 0A 35 198,-3.1 198,-2.5 -2,-0.5 2,-0.1 -0.963 4.7-153.4-121.2 122.4 2.0 3.0 32.6 4 4 A T - 0 0 72 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.371 17.5-128.2 -87.2 172.4 5.5 1.4 32.7 5 5 A L S S+ 0 0 1 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.188 74.6 108.4-119.0 23.1 6.9 -0.7 29.9 6 6 A W S S+ 0 0 175 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.801 94.0 26.3 -67.7 -31.9 8.0 -3.9 31.7 7 7 A K S S- 0 0 174 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.846 111.6 -74.1-119.4 167.6 5.1 -5.6 30.0 8 8 A R - 0 0 117 -2,-0.3 2,-2.3 1,-0.1 123,-0.1 -0.344 47.7-117.9 -57.2 135.0 3.2 -4.7 26.8 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.463 51.0 168.5 -79.0 69.9 1.0 -1.6 27.3 10 10 A L E +D 23 0B 77 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.702 5.9 173.1 -87.0 134.7 -2.3 -3.4 26.6 11 11 A V E -D 22 0B 18 11,-2.8 11,-2.5 -2,-0.4 2,-0.4 -0.926 33.6-107.7-135.8 159.5 -5.6 -1.7 27.5 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.738 36.6-173.2 -85.9 138.2 -9.3 -2.4 26.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.858 18.2-141.4-125.0 155.3 -11.0 -0.2 24.4 14 14 A R E +DE 19 65B 114 51,-1.9 51,-2.3 -2,-0.3 2,-0.3 -0.995 30.8 160.5-117.0 129.1 -14.7 0.2 23.4 15 15 A I E > -DE 18 64B 4 3,-2.6 3,-1.9 -2,-0.4 49,-0.1 -0.971 65.9 -0.6-153.3 126.4 -15.4 0.6 19.7 16 16 A G T 3 S- 0 0 54 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.778 129.6 -59.0 63.1 24.9 -18.7 0.1 17.7 17 17 A G T 3 S+ 0 0 70 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.375 118.3 103.7 87.2 -3.2 -20.3 -1.0 21.0 18 18 A Q E < -D 15 0B 108 -3,-1.9 -3,-2.6 0, 0.0 2,-0.3 -0.842 68.0-122.5-118.8 147.4 -17.8 -3.9 21.5 19 19 A L E +D 14 0B 112 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.678 33.7 169.1 -89.5 136.3 -14.8 -4.4 23.8 20 20 A K E -D 13 0B 33 -7,-2.4 -7,-3.0 -2,-0.3 2,-0.4 -0.950 32.3-119.8-138.5 163.9 -11.3 -5.2 22.4 21 21 A E E +D 12 0B 118 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.860 37.4 173.9-101.4 139.8 -7.8 -5.3 23.7 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.986 30.0-118.6-148.7 154.6 -5.2 -3.0 22.1 23 23 A L E -Df 10 84B 5 60,-3.0 62,-2.9 -2,-0.3 2,-0.6 -0.832 24.4-127.4 -95.4 129.2 -1.6 -1.9 22.5 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.647 37.8-171.1 -74.1 112.6 -0.7 1.8 23.2 25 25 A D > + 0 0 0 60,-2.9 3,-1.8 -2,-0.6 62,-0.3 -0.824 28.8 177.5-122.9 94.4 1.7 2.3 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.692 85.7 62.8 -67.5 -17.8 3.9 5.5 20.1 27 27 A G T 3 S+ 0 0 19 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.378 89.5 86.2 -85.5 4.3 5.6 4.0 17.0 28 28 A A < - 0 0 9 -3,-1.8 59,-3.2 57,-0.2 60,-0.2 -0.917 58.3-163.9-109.2 128.4 2.3 4.0 15.1 29 29 A D S S+ 0 0 79 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.860 79.4 29.9 -67.1 -39.4 1.0 7.1 13.2 30 30 A D S S- 0 0 47 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.764 84.0-105.2-124.4 166.0 -2.5 5.6 13.1 31 31 A T - 0 0 1 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.802 36.2-173.7 -96.1 127.4 -4.8 3.3 14.9 32 32 A V E -gH 76 84B 3 52,-1.8 52,-2.8 -2,-0.5 2,-0.3 -0.989 2.0-174.9-130.1 123.9 -5.2 -0.2 13.3 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.894 32.2 -98.2-122.4 145.3 -7.7 -2.8 14.5 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.103 65.9 -63.5 -53.7 158.9 -8.2 -6.5 13.4 35 35 A E S S+ 0 0 132 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.182 77.7 136.2 -53.6 133.5 -10.9 -7.2 10.9 36 36 A X - 0 0 23 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.934 56.2 -91.3-163.0 165.9 -14.4 -6.4 12.3 37 37 A N - 0 0 155 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.741 39.5-173.7 -84.7 134.2 -17.6 -4.7 11.1 38 38 A L - 0 0 15 -2,-0.4 2,-0.6 2,-0.1 -2,-0.0 -0.996 30.8-115.4-124.2 136.6 -17.9 -0.9 11.8 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.2 0, 0.0 -23,-0.1 -0.584 78.5 65.8 -62.7 111.5 -20.9 1.2 11.2 40 40 A G S S- 0 0 50 -2,-0.6 2,-0.3 22,-0.0 -2,-0.1 -0.849 86.0 -78.3 160.0 169.5 -19.7 3.6 8.6 41 41 A X - 0 0 221 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.690 51.1-170.5 -83.2 147.6 -18.6 4.3 5.0 42 42 A W - 0 0 131 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.868 13.4-148.5-133.4 169.3 -14.9 3.3 4.6 43 43 A K E -I 58 0B 110 15,-1.5 15,-3.2 -2,-0.3 2,-0.2 -0.991 27.9-101.9-137.1 146.8 -12.3 3.8 2.0 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.444 44.6 164.1 -69.4 138.4 -9.3 1.6 1.0 45 45 A K E -I 56 0B 83 11,-2.3 11,-2.6 -2,-0.2 2,-0.4 -0.893 28.5-134.6-144.1 161.4 -5.8 2.6 2.1 46 46 A X E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 22.8-179.2-120.1 139.1 -2.4 1.0 2.4 47 47 A I E -I 54 0B 18 7,-2.1 7,-2.4 -2,-0.4 2,-0.3 -0.922 12.7-140.4-133.5 159.0 -0.1 1.3 5.4 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.827 20.1 165.3-124.4 159.4 3.3 -0.1 6.2 49 49 A G E > -I 52 0B 28 3,-2.3 3,-0.9 105,-0.3 104,-0.1 -0.728 60.8 -55.4-147.1-158.4 5.2 -1.6 9.1 50 50 A I T 3 S+ 0 0 13 1,-0.2 105,-0.1 -2,-0.2 3,-0.1 0.790 132.7 40.2 -61.0 -32.8 8.4 -3.5 9.7 51 51 A G T 3 S- 0 0 24 103,-2.0 2,-0.3 1,-0.3 104,-0.3 0.492 120.2 -88.4-101.1 -2.6 7.5 -6.2 7.3 52 52 A G E < -I 49 0B 25 -3,-0.9 -3,-2.3 102,-0.7 2,-0.3 -0.954 62.4 -30.4 133.3-152.5 6.0 -4.3 4.4 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.775 41.8-173.5-111.1 146.6 2.6 -3.0 3.4 54 54 A I E -I 47 0B 23 -7,-2.4 -7,-2.1 -2,-0.3 2,-0.4 -0.930 26.9-114.2-130.2 159.0 -0.9 -4.2 4.0 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.770 39.2 175.5 -93.1 133.5 -4.4 -3.1 2.7 56 56 A V E -I 45 0B 7 -11,-2.6 -11,-2.3 -2,-0.4 2,-0.5 -0.877 32.7-115.7-131.8 164.7 -6.8 -1.7 5.2 57 57 A R E -IJ 44 77B 53 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.937 29.6-144.7 -98.8 123.2 -10.3 -0.0 5.4 58 58 A Q E -IJ 43 76B 25 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.848 16.4-175.1 -96.1 120.6 -10.2 3.6 6.7 59 59 A Y E - J 0 75B 7 16,-2.7 16,-2.7 -2,-0.6 3,-0.4 -0.960 12.8-150.7-109.4 128.5 -13.1 4.7 8.8 60 60 A D E + 0 0 78 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.658 66.9 12.0 -99.3 156.4 -13.3 8.3 9.8 61 61 A Q E S+ 0 0 162 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.845 77.2 163.6 54.9 42.2 -14.7 10.0 12.9 62 62 A I E - J 0 73B 13 11,-2.8 11,-2.2 -3,-0.4 2,-0.2 -0.789 37.8-126.8 -91.0 122.9 -15.2 6.7 14.9 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.551 32.8 179.5 -68.5 135.8 -15.8 7.1 18.7 64 64 A V E -EJ 15 71B 4 7,-2.9 7,-2.1 -2,-0.2 2,-0.5 -0.994 20.2-151.0-139.1 128.3 -13.3 5.0 20.7 65 65 A E E -EJ 14 70B 43 -51,-2.3 -51,-1.9 -2,-0.4 2,-0.6 -0.908 15.1-165.9-100.6 122.9 -13.1 4.8 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.4 -2,-0.5 -53,-0.2 -0.945 70.7 -32.6-117.4 112.8 -9.6 4.0 25.6 67 67 A X T 3 S- 0 0 52 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.864 128.1 -45.7 36.1 46.9 -9.2 2.9 29.2 68 68 A G T 3 S+ 0 0 51 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.386 115.7 114.7 89.0 -5.3 -12.1 5.2 30.0 69 69 A H E < - 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