==== 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 16-OCT-95 1CPI . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR J.L.MARTIN . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 35.5 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 . 25 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.4 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 . 1 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 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 88 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.5 -2.5 6.8 34.8 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.998 360.0-163.2-122.6 122.7 1.3 6.2 34.5 3 3 A I E -A 197 0A 33 194,-2.9 194,-2.4 -2,-0.5 2,-0.2 -0.943 5.1-150.9-115.1 123.3 2.2 3.0 32.7 4 4 A T - 0 0 73 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.469 18.7-126.1 -82.6 168.6 5.6 1.4 33.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.114 75.8 108.5-111.7 28.2 7.0 -0.7 30.1 6 6 A W S S+ 0 0 176 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.743 92.5 27.8 -71.4 -24.5 7.9 -4.1 31.7 7 7 A Q S S- 0 0 154 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.913 110.4 -77.2-131.0 162.4 5.0 -5.5 29.9 8 8 A R - 0 0 91 -2,-0.3 2,-2.4 1,-0.2 119,-0.1 -0.324 50.0-116.3 -59.4 132.6 3.3 -4.5 26.7 9 9 A P + 0 0 5 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.436 52.9 165.8 -74.7 71.6 1.1 -1.5 27.5 10 10 A L E +D 23 0B 72 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.747 7.5 173.6 -90.9 130.7 -2.2 -3.2 26.7 11 11 A V E -D 22 0B 16 11,-2.7 11,-2.8 -2,-0.4 2,-0.3 -0.888 34.6-102.2-132.6 162.3 -5.4 -1.5 27.8 12 12 A T E -D 21 0B 62 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.689 38.6-175.2 -85.4 139.7 -9.1 -2.2 27.3 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.5 -2,-0.3 2,-0.4 -0.858 18.0-138.7-128.7 161.3 -10.9 0.0 24.8 14 14 A R E +DE 19 65B 107 51,-1.7 51,-2.1 -2,-0.3 2,-0.3 -0.997 29.8 161.3-123.7 129.8 -14.6 0.3 23.8 15 15 A I E > +DE 18 64B 2 3,-2.7 3,-2.6 -2,-0.4 49,-0.1 -0.980 66.4 0.2-152.2 134.9 -15.5 0.6 20.2 16 16 A G T 3 S- 0 0 58 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.712 129.8 -60.6 60.7 20.4 -18.8 0.0 18.3 17 17 A G T 3 S+ 0 0 62 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.276 117.0 115.1 89.6 -11.3 -20.2 -1.0 21.7 18 18 A Q E < -D 15 0B 107 -3,-2.6 -3,-2.7 1,-0.0 2,-0.4 -0.532 63.5-130.1 -90.6 159.9 -17.6 -3.8 21.9 19 19 A L E +D 14 0B 115 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.921 34.1 169.2-109.4 132.5 -14.7 -4.2 24.4 20 20 A K E -D 13 0B 54 -7,-2.5 -7,-3.0 -2,-0.4 2,-0.5 -0.910 33.9-120.5-140.1 165.1 -11.3 -4.9 23.0 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.929 37.8 176.0-108.2 128.1 -7.6 -5.1 24.2 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.4 -0.985 29.8-117.5-138.4 152.8 -5.2 -2.7 22.4 23 23 A L E -Df 10 84B 3 60,-3.1 62,-3.4 -2,-0.3 2,-0.9 -0.693 22.4-131.3 -90.4 128.0 -1.6 -1.7 22.5 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.6 -2,-0.4 62,-0.1 -0.742 37.3-170.5 -78.1 111.1 -0.7 2.0 23.3 25 25 A D > + 0 0 0 60,-2.7 3,-1.6 -2,-0.9 62,-0.4 -0.805 29.2 177.8-120.9 99.7 1.8 2.5 20.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.652 85.6 59.9 -70.9 -14.6 3.9 5.6 20.2 27 27 A G T 3 S+ 0 0 1 175,-0.3 175,-1.7 81,-0.1 2,-0.5 0.280 90.0 83.2 -96.1 9.1 5.6 4.2 17.1 28 28 A A < - 0 0 0 -3,-1.6 59,-2.6 173,-0.3 60,-0.2 -0.959 57.4-164.1-112.7 129.3 2.4 3.9 15.1 29 29 A D S S+ 0 0 35 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.834 78.7 41.8 -76.5 -31.9 1.1 7.0 13.3 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 58,-0.1 57,-0.2 -0.700 82.1-115.4-114.8 167.1 -2.3 5.3 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.866 35.2-176.7-100.9 122.4 -4.8 3.2 14.9 32 32 A V E -gH 76 84B 0 52,-1.4 52,-2.8 -2,-0.5 2,-0.3 -0.988 3.2-170.6-130.2 124.6 -5.1 -0.3 13.3 33 33 A L E -g 77 0B 1 43,-3.0 45,-2.4 -2,-0.4 3,-0.2 -0.834 31.7-100.0-113.5 150.0 -7.5 -3.0 14.6 34 34 A E - 0 0 86 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.248 69.5 -61.8 -61.3 156.3 -7.9 -6.6 13.7 35 35 A E S S+ 0 0 112 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.152 77.6 139.3 -50.1 125.0 -10.7 -7.3 11.3 36 36 A M - 0 0 23 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.940 53.7 -99.8-158.2 163.7 -14.1 -6.4 12.6 37 37 A N - 0 0 135 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.856 37.4-176.8 -97.3 126.5 -17.3 -4.7 11.3 38 38 A L - 0 0 11 -2,-0.5 39,-0.0 2,-0.2 -2,-0.0 -0.908 32.8-101.7-118.6 147.6 -17.7 -1.1 12.2 39 39 A P S S+ 0 0 94 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.360 81.5 34.8 -67.6 150.8 -20.7 1.0 11.2 40 40 A G S S- 0 0 59 19,-0.1 -2,-0.2 2,-0.0 0, 0.0 -0.050 94.6 -51.2 95.9 164.4 -20.4 3.3 8.3 41 41 A K - 0 0 93 1,-0.0 19,-0.4 -2,-0.0 2,-0.3 -0.211 49.9-158.5 -70.3 163.2 -18.7 3.4 4.9 42 42 A W - 0 0 121 17,-0.1 17,-0.2 34,-0.0 34,-0.0 -0.951 7.8-139.7-140.6 159.3 -15.0 2.7 4.6 43 43 A K E -I 58 0B 46 15,-1.4 15,-2.3 -2,-0.3 2,-0.1 -0.962 28.0-109.8-124.3 138.3 -12.3 3.5 2.0 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.468 47.7 166.5 -65.7 137.1 -9.5 1.1 0.8 45 45 A K E -I 56 0B 23 11,-2.2 11,-3.1 -2,-0.1 2,-0.4 -0.936 27.9-138.6-144.9 163.7 -6.1 2.3 2.0 46 46 A M E -I 55 0B 125 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.994 20.6-179.7-128.0 135.7 -2.6 0.8 2.3 47 47 A I E -I 54 0B 14 7,-1.8 7,-2.5 -2,-0.4 2,-0.3 -0.965 18.5-129.6-133.0 154.5 -0.2 1.3 5.3 48 48 A G E +I 53 0B 10 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.756 24.8 168.0-108.7 148.2 3.3 0.1 6.1 49 49 A G E > -I 52 0B 7 3,-2.5 3,-0.5 -2,-0.3 153,-0.2 -0.533 57.7 -66.5-131.4-158.6 4.7 -1.7 9.1 50 50 A I T 3 S+ 0 0 6 151,-0.5 101,-0.2 153,-0.4 3,-0.1 0.820 131.5 40.8 -69.6 -31.1 8.0 -3.4 9.8 51 51 A G T 3 S- 0 0 25 99,-2.6 2,-0.3 1,-0.3 100,-0.2 0.434 122.5 -86.1 -98.4 -0.8 7.4 -6.3 7.4 52 52 A G E < -I 49 0B 28 98,-0.6 -3,-2.5 -3,-0.5 -1,-0.3 -0.895 64.0 -27.3 134.4-162.3 5.9 -4.3 4.5 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.682 44.8-174.7 -98.0 145.7 2.6 -3.0 3.3 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-1.8 -2,-0.3 2,-0.4 -0.877 27.1-115.9-130.5 161.4 -1.0 -4.3 4.0 55 55 A K E +I 46 0B 156 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.842 38.7 179.4 -97.5 138.2 -4.4 -3.2 2.7 56 56 A V E -I 45 0B 6 -11,-3.1 -11,-2.2 -2,-0.4 2,-0.5 -0.848 30.3-119.3-133.7 167.3 -6.8 -1.9 5.3 57 57 A R E -IJ 44 77B 37 20,-2.3 20,-2.5 -2,-0.3 2,-0.6 -0.953 30.7-143.3-107.9 129.2 -10.3 -0.5 5.4 58 58 A Q E -IJ 43 76B 60 -15,-2.3 -15,-1.4 -2,-0.5 2,-0.5 -0.873 16.2-173.8-102.1 121.7 -10.5 3.1 6.7 59 59 A Y E - J 0 75B 6 16,-2.9 16,-3.0 -2,-0.6 3,-0.4 -0.955 14.9-149.7-111.8 126.3 -13.3 4.3 9.0 60 60 A D E + 0 0 97 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.568 66.3 10.1 -97.3 157.1 -13.4 8.0 9.8 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.812 76.5 164.5 48.0 45.0 -14.7 9.8 12.9 62 62 A I E - J 0 73B 16 11,-3.1 11,-2.1 -3,-0.4 2,-0.3 -0.780 35.4-129.8 -93.1 125.2 -15.2 6.6 15.0 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.597 30.8 178.7 -73.9 136.7 -15.6 7.2 18.8 64 64 A V E -EJ 15 71B 7 7,-3.1 7,-1.6 -2,-0.3 2,-0.6 -0.997 21.6-147.2-141.0 133.3 -13.3 5.0 20.9 65 65 A E E -EJ 14 70B 75 -51,-2.1 -51,-1.7 -2,-0.4 2,-0.7 -0.919 14.0-166.4-105.3 114.9 -13.0 5.0 24.7 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.920 73.8 -30.1-105.6 107.4 -9.4 4.3 25.8 67 67 A X T 3 S- 0 0 57 -55,-1.8 -1,-0.2 -2,-0.7 -54,-0.1 0.887 127.3 -46.7 51.9 43.9 -9.2 3.4 29.5 68 68 A G T 3 S+ 0 0 52 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.166 116.6 114.9 87.5 -20.9 -12.2 5.7 30.1 69 69 A H E < - 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