==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-AUG-10 3O9I . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 21 10.6 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 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 . 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 71 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.6 27.8 22.2 34.7 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.947 360.0-162.7-102.3 130.1 24.0 22.6 34.5 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.5 -2,-0.5 2,-0.1 -0.972 3.4-153.1-121.4 119.1 23.1 25.8 32.6 4 4 A T - 0 0 69 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.333 15.2-130.8 -83.5 171.8 19.6 27.3 32.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.155 76.3 103.6-121.5 18.9 18.2 29.4 30.1 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.776 95.1 34.6 -70.0 -23.6 16.9 32.6 31.7 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.832 109.9 -80.8-119.0 163.3 20.1 34.2 30.2 8 8 A R - 0 0 139 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.436 44.9-120.2 -59.4 131.5 21.9 33.5 26.9 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.418 51.2 164.9 -77.0 72.3 24.2 30.4 27.5 10 10 A L E +D 23 0B 82 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.696 8.7 175.3 -89.5 137.9 27.4 32.2 26.7 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.8 -2,-0.3 2,-0.4 -0.942 33.1-103.9-139.9 159.3 30.7 30.6 27.7 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.744 37.6-172.2 -84.3 136.1 34.4 31.2 27.2 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.855 17.0-142.6-121.9 162.7 36.2 29.2 24.7 14 14 A R E +DE 19 65B 149 51,-1.6 51,-2.1 -2,-0.3 2,-0.3 -0.993 31.4 156.8-128.5 118.6 39.9 28.8 23.8 15 15 A I E > +DE 18 64B 2 3,-2.6 3,-2.8 -2,-0.4 49,-0.1 -0.997 65.6 1.5-148.7 136.9 40.8 28.4 20.1 16 16 A G T 3 S- 0 0 53 47,-0.6 3,-0.1 -2,-0.3 -1,-0.1 0.776 131.4 -60.7 58.2 23.2 44.0 29.1 18.0 17 17 A G T 3 S+ 0 0 58 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.430 115.7 110.6 80.8 3.0 45.4 30.1 21.4 18 18 A Q E < -D 15 0B 127 -3,-2.8 -3,-2.6 0, 0.0 2,-0.4 -0.822 63.6-126.1-113.5 149.7 42.9 32.9 21.9 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.759 35.7 162.7 -91.9 138.4 39.9 33.4 24.4 20 20 A K E -D 13 0B 51 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.950 36.9-115.4-145.0 164.0 36.5 34.2 23.0 21 21 A E E +D 12 0B 101 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.863 37.6 177.6-102.1 136.9 32.8 34.2 24.1 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.5 -0.977 27.3-119.1-142.0 154.4 30.5 31.8 22.3 23 23 A L E -Df 10 84B 11 60,-2.7 62,-2.9 -2,-0.3 2,-0.7 -0.800 21.4-129.9 -97.1 125.7 26.9 30.8 22.5 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.679 35.0-173.8 -74.2 115.4 25.9 27.2 23.2 25 25 A D > + 0 0 18 60,-2.8 3,-2.0 -2,-0.7 62,-0.3 -0.826 25.1 178.0-127.8 92.5 23.4 26.7 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.708 84.9 62.6 -70.0 -17.2 21.5 23.4 20.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.396 89.0 86.0 -82.6 -1.3 19.6 24.7 17.1 28 28 A A < - 0 0 12 -3,-2.0 59,-2.9 57,-0.2 60,-0.2 -0.911 57.2-166.3-103.2 124.6 22.9 24.9 15.1 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.845 78.5 42.4 -65.0 -38.9 24.2 21.8 13.4 30 30 A D S S- 0 0 66 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.792 82.6-116.2-117.5 155.8 27.5 23.5 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.4 -2,-0.3 2,-0.4 -0.787 35.8-176.7 -89.0 125.4 30.0 25.6 14.9 32 32 A V E -gH 76 84B 2 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.992 4.4-170.3-132.1 121.6 30.4 29.1 13.3 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 47,-0.2 -0.857 29.0-103.6-111.7 148.9 32.7 31.7 14.5 34 34 A E - 0 0 92 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.147 67.8 -55.2 -59.4 161.6 33.0 35.4 13.5 35 35 A E S S+ 0 0 116 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.131 80.6 136.9 -47.5 129.1 35.8 36.4 11.2 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 53.4 -98.3-163.5 163.6 39.2 35.4 12.6 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.800 37.1 176.2 -92.8 134.6 42.5 33.8 11.5 38 38 A L - 0 0 16 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.988 30.7-109.0-130.6 146.8 43.1 30.1 12.0 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.359 70.7 21.8 -71.4 152.7 46.1 28.1 10.9 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.286 95.0 -23.9 96.1-173.9 46.1 25.5 8.1 41 41 A K - 0 0 95 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.361 54.3-175.3 -75.0 150.7 44.1 24.7 5.1 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.958 15.5-139.3-141.9 161.8 40.4 25.6 4.7 43 43 A K E -I 58 0B 43 15,-2.1 15,-3.1 -2,-0.3 2,-0.2 -0.970 24.9-114.4-121.1 135.9 37.7 24.9 2.2 44 44 A P E +I 57 0B 112 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.513 46.9 164.2 -65.4 136.4 35.0 27.4 0.9 45 45 A K E -I 56 0B 26 11,-2.3 11,-2.9 -2,-0.2 2,-0.4 -0.934 28.4-138.1-143.6 165.4 31.5 26.4 2.0 46 46 A M E -I 55 0B 124 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.985 18.0-176.9-126.5 143.3 28.1 27.9 2.3 47 47 A I E -I 54 0B 23 7,-2.0 7,-2.6 -2,-0.4 2,-0.3 -0.982 14.9-137.3-136.0 156.6 25.6 27.5 5.1 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.851 21.8 168.9-115.9 145.6 22.0 28.7 5.6 49 49 A G E > -I 52 0B 25 3,-2.9 3,-1.1 101,-0.4 102,-0.1 -0.493 58.1 -61.4-133.7-159.7 20.3 30.2 8.6 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.812 132.7 39.5 -64.8 -27.8 17.1 31.9 9.4 51 51 A G T 3 S- 0 0 24 99,-2.1 2,-0.3 1,-0.3 -1,-0.2 0.318 121.5 -83.5-108.3 10.0 17.8 34.8 7.1 52 52 A G E < -I 49 0B 27 -3,-1.1 -3,-2.9 98,-0.5 -1,-0.3 -0.872 64.3 -32.5 121.9-160.2 19.4 33.1 4.1 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.729 42.7-172.8-109.0 147.7 22.9 31.8 3.1 54 54 A I E -I 47 0B 20 -7,-2.6 -7,-2.0 -2,-0.3 2,-0.4 -0.921 26.5-114.9-128.9 159.6 26.4 33.0 3.9 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.790 38.9 177.2 -89.6 134.8 29.9 32.0 2.7 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.902 32.0-120.5-131.2 164.0 32.2 30.5 5.3 57 57 A R E -IJ 44 77B 44 20,-2.4 20,-2.3 -2,-0.3 2,-0.6 -0.938 29.3-145.0-101.5 124.5 35.7 29.1 5.5 58 58 A Q E -IJ 43 76B 62 -15,-3.1 -15,-2.1 -2,-0.5 2,-0.5 -0.850 15.9-173.8 -96.2 118.4 35.6 25.5 6.7 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.8 -2,-0.6 3,-0.4 -0.960 14.1-148.7-108.8 127.1 38.5 24.4 8.9 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.625 66.1 8.8 -97.9 151.5 38.6 20.7 9.8 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.883 78.9 164.4 56.2 48.1 39.9 19.0 12.9 62 62 A I E - J 0 73B 21 11,-2.7 11,-2.3 -3,-0.4 2,-0.2 -0.869 35.3-127.0 -99.3 125.1 40.5 22.2 15.0 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.499 32.5 172.1 -69.9 134.4 40.9 21.9 18.7 64 64 A I E -EJ 15 71B 4 7,-2.6 7,-2.2 -2,-0.2 2,-0.6 -0.979 24.4-147.6-139.5 134.0 38.6 24.1 20.9 65 65 A E E -EJ 14 70B 56 -51,-2.1 -51,-1.6 -2,-0.3 2,-0.6 -0.910 18.5-165.9-102.6 117.8 38.3 24.1 24.7 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.1 -2,-0.6 -53,-0.2 -0.896 68.8 -29.2-112.5 109.7 34.7 25.0 25.6 67 67 A C T 3 S- 0 0 53 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.899 128.7 -45.4 49.9 44.7 34.0 25.9 29.2 68 68 A G T 3 S+ 0 0 51 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.398 117.6 110.9 84.5 -3.6 36.9 23.6 30.3 69 69 A H E < - J 0 66B 68 -3,-2.1 -3,-3.0 0, 0.0 2,-0.3 -0.897 64.0-126.0-110.4 135.2 36.0 20.7 28.0 70 70 A K E + J 0 65B 156 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.571 30.6 168.1 -86.3 135.8 38.1 19.6 25.0 71 71 A A E - 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