==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-JUN-11 3SA9 . 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) . 9662.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 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 . 25 12.6 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 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 68 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.2 28.0 22.3 34.4 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.959 360.0-164.0-103.0 126.0 24.2 22.7 34.4 3 3 A I E -A 197 0A 30 194,-3.4 194,-2.5 -2,-0.5 2,-0.1 -0.958 4.2-153.5-118.4 123.5 23.3 25.8 32.5 4 4 A T - 0 0 69 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.398 14.8-131.1 -90.0 174.3 19.9 27.4 32.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.144 74.5 105.2-124.1 17.8 18.4 29.5 29.9 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.750 95.4 33.1 -69.9 -22.8 17.1 32.7 31.4 7 7 A K S S- 0 0 67 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.848 111.2 -79.6-119.5 166.1 20.2 34.3 29.9 8 8 A R - 0 0 117 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.413 45.7-117.9 -61.7 136.3 22.0 33.5 26.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.460 51.7 164.6 -80.4 73.5 24.3 30.4 27.2 10 10 A L E +D 23 0B 69 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.745 8.7 175.4 -91.8 133.6 27.5 32.2 26.5 11 11 A V E -D 22 0B 15 11,-2.7 11,-2.5 -2,-0.4 2,-0.3 -0.932 33.8-102.4-135.5 159.0 30.8 30.6 27.6 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.672 37.9-170.5 -82.3 134.5 34.5 31.3 27.2 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.3 2,-0.5 -0.885 15.2-145.4-120.0 157.0 36.3 29.2 24.6 14 14 A R E +DE 19 65B 128 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.992 28.4 161.2-123.5 121.0 40.0 28.9 23.8 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.8 -2,-0.5 49,-0.1 -0.998 67.1 -4.7-145.3 136.0 41.0 28.4 20.2 16 16 A G T 3 S- 0 0 58 47,-0.6 3,-0.1 -2,-0.3 -1,-0.1 0.768 130.9 -57.7 50.3 29.0 44.3 28.9 18.4 17 17 A G T 3 S+ 0 0 57 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.412 115.5 112.0 83.9 1.3 45.6 30.2 21.8 18 18 A Q E < -D 15 0B 124 -3,-2.8 -3,-2.4 0, 0.0 2,-0.4 -0.827 62.3-129.3-110.7 146.2 42.9 33.0 22.0 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.777 34.3 165.5 -91.3 135.7 40.0 33.5 24.4 20 20 A K E -D 13 0B 55 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.934 35.7-117.7-140.6 161.6 36.5 34.2 22.9 21 21 A E E +D 12 0B 119 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.861 37.8 179.1 -99.1 139.4 32.9 34.2 24.0 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.989 27.0-119.0-146.9 151.6 30.6 31.8 22.2 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.2 -2,-0.3 2,-0.8 -0.783 19.6-133.9 -95.5 122.9 27.0 30.8 22.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.686 34.3-175.0 -74.9 111.1 26.0 27.2 23.0 25 25 A D > + 0 0 16 60,-2.7 3,-2.0 -2,-0.8 62,-0.3 -0.831 25.6 178.7-125.6 93.1 23.5 26.7 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.718 85.6 62.0 -67.8 -20.2 21.6 23.4 20.0 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.363 88.8 87.5 -83.5 4.0 19.7 24.8 17.0 28 28 A A < - 0 0 16 -3,-2.0 59,-3.0 57,-0.2 60,-0.2 -0.922 58.8-163.4-107.0 124.6 23.0 25.0 15.0 29 29 A D S S+ 0 0 47 -2,-0.5 59,-1.1 57,-0.2 2,-0.3 0.871 77.7 32.6 -65.1 -39.2 24.3 21.9 13.1 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.751 84.1-106.9-121.5 164.2 27.7 23.4 12.8 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.805 36.7-177.9 -93.8 126.4 30.2 25.6 14.7 32 32 A V E -gH 76 84B 7 52,-1.5 52,-3.0 -2,-0.5 2,-0.3 -0.981 3.4-170.2-133.1 119.5 30.6 29.1 13.2 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 47,-0.2 -0.799 29.8 -99.9-110.5 151.9 32.9 31.8 14.5 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.159 68.6 -56.6 -59.5 159.6 33.2 35.4 13.6 35 35 A E S S+ 0 0 115 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.100 80.8 137.4 -45.2 127.4 36.0 36.5 11.2 36 36 A M - 0 0 24 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.965 53.4 -98.2-163.1 163.7 39.4 35.4 12.6 37 37 A N + 0 0 154 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.783 37.4 176.3 -90.7 132.4 42.7 33.8 11.4 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.989 29.5-112.0-129.6 146.6 43.2 30.1 11.9 39 39 A P + 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.348 69.9 27.8 -74.5 155.9 46.2 28.1 10.7 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.255 95.5 -29.6 96.5-177.4 46.1 25.5 8.0 41 41 A K - 0 0 95 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.354 54.8-177.6 -72.0 149.8 44.2 24.7 4.9 42 42 A W - 0 0 129 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.954 13.5-145.7-139.2 163.4 40.5 25.7 4.5 43 43 A K E -I 58 0B 116 15,-1.7 15,-3.2 -2,-0.3 2,-0.1 -0.968 28.1-104.2-127.0 148.7 37.8 25.2 1.9 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.474 46.8 168.9 -66.7 140.2 35.0 27.5 0.9 45 45 A K E -I 56 0B 66 11,-2.3 11,-3.0 -2,-0.1 2,-0.4 -0.954 25.8-138.6-144.1 158.0 31.6 26.3 2.1 46 46 A M E -I 55 0B 118 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.977 19.1-176.9-120.0 141.0 28.1 27.8 2.3 47 47 A I E -I 54 0B 16 7,-1.9 7,-2.6 -2,-0.4 2,-0.3 -0.959 8.8-150.6-132.6 154.1 25.7 27.5 5.3 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.856 20.9 150.1-128.6 157.8 22.2 28.7 5.8 49 49 A G E > -I 52 0B 30 3,-2.2 3,-1.2 101,-0.4 100,-0.1 -0.697 64.0 -36.3-156.7-148.7 19.8 29.8 8.6 50 50 A I T 3 S+ 0 0 30 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.764 132.4 36.9 -62.9 -31.3 16.9 32.0 9.2 51 51 A G T 3 S- 0 0 25 99,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.408 119.8 -90.5-103.5 1.6 17.8 34.8 6.9 52 52 A G E < -I 49 0B 27 -3,-1.2 -3,-2.2 98,-0.5 -1,-0.3 -0.901 63.6 -31.4 122.5-154.0 19.4 32.8 4.0 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.693 42.6-169.2-110.6 154.7 22.9 31.6 3.2 54 54 A I E -I 47 0B 21 -7,-2.6 -7,-1.9 -2,-0.3 2,-0.4 -0.945 26.0-113.7-132.8 158.9 26.4 32.9 3.8 55 55 A K E +I 46 0B 161 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.804 40.0 173.4 -89.9 134.2 29.9 32.0 2.6 56 56 A V E -I 45 0B 7 -11,-3.0 -11,-2.3 -2,-0.4 2,-0.5 -0.830 33.1-116.4-131.7 168.4 32.2 30.6 5.2 57 57 A R E -IJ 44 77B 39 20,-2.2 20,-2.1 -2,-0.3 2,-0.7 -0.951 28.6-143.5-104.4 128.3 35.7 29.1 5.4 58 58 A Q E -IJ 43 76B 30 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.5 -0.852 16.7-175.6-100.1 117.3 35.8 25.5 6.6 59 59 A Y E - J 0 75B 8 16,-2.7 16,-2.9 -2,-0.7 3,-0.3 -0.948 15.5-150.0-106.3 125.0 38.7 24.5 8.8 60 60 A D E + 0 0 81 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.605 66.2 10.7 -95.0 153.4 38.8 20.8 9.7 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.878 78.4 163.3 55.2 49.8 40.1 19.1 12.8 62 62 A I E - J 0 73B 20 11,-2.7 11,-2.2 -3,-0.3 2,-0.2 -0.884 35.8-127.2-101.7 125.3 40.6 22.2 14.9 63 63 A P E + J 0 72B 79 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.525 32.7 172.3 -70.6 140.1 41.1 22.0 18.7 64 64 A I E -EJ 15 71B 5 7,-2.8 7,-2.0 -2,-0.2 2,-0.6 -0.974 25.1-146.7-151.8 125.7 38.8 24.1 20.8 65 65 A E E -EJ 14 70B 80 -51,-2.3 -51,-2.1 -2,-0.3 2,-0.6 -0.888 18.5-165.6 -98.0 117.9 38.4 24.1 24.6 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-1.9 -2,-0.6 -53,-0.2 -0.915 69.9 -30.1-111.4 109.6 34.8 25.0 25.4 67 67 A C T 3 S- 0 0 51 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.901 128.7 -45.4 48.7 43.2 34.1 25.9 29.0 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.416 117.0 111.6 86.5 -1.7 37.0 23.6 30.1 69 69 A H E < - 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0 0 11 -2,-2.6 -45,-0.2 -47,-0.2 3,-0.1 -0.631 52.3-125.6 -83.4 146.4 27.9 35.1 11.8 81 81 A P S S+ 0 0 76 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.771 91.4 0.4 -61.1 -27.4 26.1 37.4 14.1 82 82 A V S S- 0 0 46 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.969 92.0 -82.8-154.3 156.9 27.8 35.8 17.1 83 83 A N - 0 0 10 -62,-0.3 -60,-3.1 -2,-0.3 2,-0.4 -0.536 53.7-160.8 -63.5 127.9 30.3 33.0 17.8 84 84 A I E -fH 23 32B 12 -52,-3.0 -52,-1.5 -2,-0.3 2,-0.7 -0.961 20.5-158.2-124.1 125.8 28.3 29.8 17.7 85 85 A I E -f 24 0B 0 -62,-3.2 -60,-2.7 -2,-0.4 -57,-0.2 -0.927 29.3-168.9 -97.0 114.7 29.2 26.4 19.2 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.4 -62,-0.2 3,-1.5 -0.339 38.0 -81.7-101.2-177.0 27.0 23.9 17.3 87 87 A R H 3> S+ 0 0 26 -59,-3.0 4,-2.2 -62,-0.3 5,-0.3 0.742 116.7 70.7 -61.6 -28.7 26.1 20.3 17.7 88 88 A N H 34 S+ 0 0 40 -59,-1.1 4,-0.4 1,-0.2 -1,-0.3 0.877 117.0 24.4 -56.8 -35.7 29.2 19.0 16.0 89 89 A L H <> S+ 0 0 0 -3,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.737 114.3 64.8 -99.5 -30.1 31.2 20.1 19.0 90 90 A L H <>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 4,-0.3 0.904 103.9 51.0 -57.7 -39.4 28.4 20.1 21.7 91 91 A T T ><5S+ 0 0 33 -4,-2.2 3,-1.2 14,-0.2 -1,-0.2 0.897 105.0 56.7 -62.4 -38.9 28.3 16.4 21.2 92 92 A Q T 345S+ 0 0 95 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.849 108.0 46.8 -62.5 -35.3 32.1 16.1 21.7 93 93 A I T 3<5S- 0 0 12 -4,-1.6 -1,-0.3 -3,-0.1 -2,-0.2 0.392 119.0-109.7 -90.9 3.9 31.9 17.7 25.1 94 94 A G T < 5 + 0 0 48 -3,-1.2 2,-0.3 -4,-0.3 -3,-0.2 0.742 56.6 168.2 81.2 26.2 28.9 15.5 26.2 95 95 A C < + 0 0 3 -5,-2.6 10,-0.4 -6,-0.2 2,-0.3 -0.556 5.1 172.6 -78.8 131.8 26.3 18.3 26.1 96 96 A T E -B 198 0A 16 102,-2.1 102,-2.2 -2,-0.3 2,-0.4 -0.919 32.2-119.1-130.7 160.3 22.7 17.3 26.4 97 97 A L E -BC 197 103A 0 6,-2.9 6,-3.2 -2,-0.3 2,-0.4 -0.842 35.0-173.0 -96.6 138.5 19.3 19.0 26.8 98 98 A N E BC 196 102A 31 98,-2.5 98,-2.7 -2,-0.4 4,-0.2 -0.999 360.0 360.0-139.1 133.6 17.4 18.1 29.9 99 99 A F 0 0 50 2,-2.0 95,-0.2 -2,-0.4 96,-0.1 -0.899 360.0 360.0-154.6 360.0 13.9 18.9 31.3 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 1 B P 0 0 82 0, 0.0 -2,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 167.1 13.8 13.6 29.3 102 2 B Q E -C 98 0A 125 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.980 360.0-162.9-114.9 133.5 17.4 13.9 28.2 103 3 B I E -C 97 0A 34 -6,-3.2 -6,-2.9 -2,-0.4 2,-0.1 -0.971 5.5-151.6-121.6 117.9 18.0 14.8 24.6 104 4 B T - 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