==== 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 3SA8 . 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) . 9743.0 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 . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 27 13.6 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 4 1 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,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.9 27.8 22.3 34.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.960 360.0-162.5-101.9 126.2 24.1 22.6 34.5 3 3 A I E -A 197 0A 31 194,-3.2 194,-2.5 -2,-0.5 2,-0.1 -0.952 2.8-154.7-117.9 117.6 23.1 25.7 32.6 4 4 A T - 0 0 59 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.381 15.0-131.6 -83.6 172.9 19.6 27.2 32.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.197 76.3 103.0-123.2 16.3 18.1 29.4 30.1 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.765 95.6 35.0 -66.3 -26.1 16.8 32.5 31.7 7 7 A K S S- 0 0 154 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.848 110.1 -81.1-118.6 162.7 19.9 34.1 30.3 8 8 A R - 0 0 134 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.422 45.2-119.5 -60.3 135.0 21.8 33.4 27.0 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.431 51.1 165.1 -80.7 72.8 24.1 30.4 27.5 10 10 A L E +D 23 0B 61 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.719 8.9 176.5 -89.9 137.0 27.3 32.2 26.8 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.926 33.2-103.6-137.5 157.4 30.6 30.6 27.8 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.733 37.0-169.0 -81.6 133.4 34.2 31.3 27.5 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.872 14.8-143.9-118.1 152.0 36.1 29.3 24.8 14 14 A R E +DE 19 65B 143 51,-2.1 51,-2.2 -2,-0.3 2,-0.4 -0.986 27.6 162.5-117.1 120.8 39.8 29.0 24.2 15 15 A I E > S-D 18 0B 2 3,-2.4 3,-1.6 -2,-0.5 49,-0.1 -0.962 72.1 -13.7-143.0 114.2 40.8 28.8 20.6 16 16 A G T 3 S- 0 0 65 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.858 126.2 -54.9 61.9 37.7 44.4 29.4 19.6 17 17 A G T 3 S+ 0 0 57 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.456 115.4 118.4 76.6 -1.2 45.4 30.9 22.9 18 18 A Q E < -D 15 0B 117 -3,-1.6 -3,-2.4 2,-0.0 2,-0.5 -0.814 58.1-142.4-100.6 138.1 42.6 33.4 22.5 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.871 29.4 167.9 -97.0 129.0 39.7 33.7 24.9 20 20 A K E -D 13 0B 54 -7,-2.2 -7,-3.1 -2,-0.5 2,-0.4 -0.923 34.5-119.3-133.5 160.7 36.3 34.4 23.3 21 21 A E E +D 12 0B 116 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.864 36.7 178.1-100.4 135.4 32.7 34.4 24.3 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.985 27.1-120.5-142.0 152.4 30.4 32.0 22.4 23 23 A L E -Df 10 84B 11 60,-2.8 62,-3.0 -2,-0.3 2,-0.7 -0.781 21.0-130.2 -95.5 124.1 26.8 30.9 22.6 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.678 35.4-173.4 -74.9 116.7 25.9 27.3 23.2 25 25 A D > + 0 0 18 60,-2.6 3,-1.8 -2,-0.7 62,-0.3 -0.843 25.2 178.7-128.6 90.0 23.4 26.8 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.707 85.4 61.4 -65.5 -21.3 21.5 23.6 20.1 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.426 89.1 87.5 -83.8 1.8 19.7 24.9 17.0 28 28 A A < - 0 0 12 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.887 57.4-165.4-104.6 126.1 23.0 25.2 15.1 29 29 A D S S+ 0 0 77 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.840 78.0 39.4 -68.8 -34.9 24.3 22.2 13.2 30 30 A D S S- 0 0 52 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.760 83.4-112.9-119.3 160.6 27.7 23.8 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.5 -0.841 37.2-174.6 -94.7 122.6 30.1 25.9 15.0 32 32 A V E -gH 76 84B 2 52,-1.6 52,-2.8 -2,-0.5 2,-0.3 -0.985 3.8-170.2-128.8 118.1 30.4 29.4 13.5 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.5 47,-0.2 -0.826 28.1-106.3-108.1 146.8 32.8 32.1 14.7 34 34 A E - 0 0 88 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.200 67.5 -54.5 -60.6 161.3 33.0 35.7 13.8 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.075 80.5 137.7 -46.7 128.6 35.8 36.8 11.6 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.959 53.2 -96.4-163.7 163.7 39.2 35.8 13.0 37 37 A N + 0 0 147 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.800 37.9 174.9 -94.0 132.3 42.5 34.3 11.8 38 38 A L - 0 0 20 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.989 28.5-115.7-130.3 145.5 43.1 30.6 12.1 39 39 A P + 0 0 109 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.406 66.6 25.5 -79.1 156.6 46.1 28.7 10.8 40 40 A G S S- 0 0 61 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.249 94.8 -24.0 94.3-176.9 46.2 26.1 8.1 41 41 A K - 0 0 94 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.286 55.9-177.8 -69.9 148.5 44.2 25.1 5.1 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.952 16.3-139.8-141.7 165.0 40.5 26.0 4.7 43 43 A K E -I 58 0B 41 15,-1.8 15,-3.0 -2,-0.3 2,-0.1 -0.979 25.1-113.1-125.1 136.3 37.8 25.4 2.2 44 44 A P E +I 57 0B 110 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.471 45.6 168.2 -61.9 141.9 35.1 27.8 1.0 45 45 A K E -I 56 0B 79 11,-2.2 11,-2.8 -2,-0.1 2,-0.4 -0.962 26.9-138.8-148.8 159.1 31.6 26.7 2.2 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 18.9-176.7-122.7 141.2 28.1 28.1 2.3 47 47 A I E -I 54 0B 14 7,-2.1 7,-2.6 -2,-0.4 2,-0.4 -0.956 15.0-137.4-132.6 153.9 25.6 27.8 5.2 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.906 23.7 165.3-117.3 141.0 22.0 28.9 5.7 49 49 A G E > -I 52 0B 24 3,-2.9 3,-0.7 -2,-0.4 102,-0.1 -0.449 58.9 -61.3-128.9-156.7 20.3 30.4 8.7 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.807 132.3 40.4 -65.4 -28.8 17.1 32.2 9.4 51 51 A G T 3 S- 0 0 24 99,-2.3 2,-0.3 1,-0.3 100,-0.3 0.423 121.4 -86.1-104.6 -0.4 17.9 35.1 7.1 52 52 A G E < -I 49 0B 27 -3,-0.7 -3,-2.9 98,-0.7 -1,-0.3 -0.922 64.7 -29.7 126.8-157.3 19.4 33.3 4.2 53 53 A F E -I 48 0B 152 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.744 44.9-172.8-108.5 147.2 22.9 32.0 3.1 54 54 A I E -I 47 0B 19 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.4 -0.926 25.8-116.4-131.1 156.8 26.4 33.2 3.9 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.802 38.5 174.7 -90.1 135.8 29.8 32.3 2.8 56 56 A V E -I 45 0B 8 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.874 32.8-118.2-132.8 165.6 32.2 30.9 5.4 57 57 A R E -IJ 44 77B 43 20,-2.4 20,-2.4 -2,-0.3 2,-0.6 -0.947 29.4-144.0-104.6 127.8 35.7 29.5 5.6 58 58 A Q E -IJ 43 76B 45 -15,-3.0 -15,-1.8 -2,-0.5 2,-0.5 -0.852 16.2-174.1 -99.9 118.0 35.7 25.9 6.8 59 59 A Y E - J 0 75B 9 16,-2.9 16,-2.9 -2,-0.6 3,-0.3 -0.950 13.8-149.4-109.2 127.2 38.6 24.8 9.1 60 60 A D E + 0 0 93 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.604 66.6 11.4 -98.2 152.5 38.8 21.1 10.0 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.868 78.0 162.6 55.3 47.2 40.2 19.5 13.1 62 62 A I E - J 0 73B 22 11,-2.7 11,-2.1 -3,-0.3 2,-0.3 -0.853 35.5-127.6 -98.2 127.0 40.5 22.6 15.2 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.565 31.1 172.8 -74.3 132.3 40.9 22.4 19.0 64 64 A I E - J 0 71B 4 7,-2.3 7,-2.0 -2,-0.3 2,-0.7 -0.992 24.4-148.2-136.5 132.0 38.5 24.4 21.2 65 65 A E E -EJ 14 70B 86 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.7 -0.907 19.1-163.7 -99.9 117.0 38.2 24.2 24.9 66 66 A I E > -EJ 13 69B 0 3,-3.3 3,-1.9 -2,-0.7 -53,-0.2 -0.890 69.3 -30.8-111.0 107.1 34.6 25.0 25.7 67 67 A C T 3 S- 0 0 52 -55,-2.2 -1,-0.2 -2,-0.7 -54,-0.1 0.903 129.2 -43.8 49.2 44.4 33.9 25.9 29.3 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.420 117.4 113.0 85.4 -0.3 36.8 23.7 30.3 69 69 A H E < - 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0 0 7 -2,-2.6 -45,-0.1 -47,-0.2 3,-0.1 -0.621 54.3-124.5 -74.4 145.5 27.6 35.1 12.0 81 81 A P S S+ 0 0 79 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.788 90.9 1.5 -63.0 -27.2 25.8 37.6 14.3 82 82 A V S S- 0 0 54 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.979 92.1 -84.3-153.0 156.5 27.6 36.0 17.3 83 83 A N - 0 0 11 -62,-0.3 -60,-2.8 -2,-0.3 2,-0.4 -0.510 53.1-167.1 -63.0 128.3 30.1 33.2 18.0 84 84 A I E -fH 23 32B 8 -52,-2.8 -52,-1.6 -2,-0.3 2,-0.7 -0.974 22.1-149.9-127.0 134.3 28.0 30.0 18.2 85 85 A I E -f 24 0B 0 -62,-3.0 -60,-2.6 -2,-0.4 -57,-0.2 -0.910 30.4-165.1 -96.9 112.6 29.0 26.5 19.4 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-1.5 -0.295 36.3 -83.2 -95.3-177.7 26.9 24.1 17.3 87 87 A R H 3> S+ 0 0 28 -59,-3.0 4,-2.3 -62,-0.3 5,-0.3 0.769 117.1 70.6 -61.4 -29.9 26.0 20.4 17.7 88 88 A N H 34 S+ 0 0 44 -59,-1.2 4,-0.4 1,-0.2 -1,-0.3 0.858 116.1 24.7 -57.3 -35.4 29.2 19.2 16.0 89 89 A L H <> S+ 0 0 1 -3,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.715 114.2 65.2 -98.8 -26.8 31.1 20.3 19.1 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.3 0.912 103.1 51.4 -61.6 -37.9 28.3 20.2 21.7 91 91 A T T ><5S+ 0 0 34 -4,-2.3 3,-1.3 14,-0.2 -1,-0.2 0.907 105.2 55.8 -63.3 -39.1 28.2 16.4 21.1 92 92 A Q T 345S+ 0 0 93 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.865 108.2 47.0 -64.1 -36.9 32.0 16.2 21.7 93 93 A I T 3<5S- 0 0 11 -4,-1.7 -1,-0.3 -24,-0.1 -2,-0.2 0.402 118.5-110.7 -88.0 4.9 31.7 17.8 25.1 94 94 A G T < 5 + 0 0 47 -3,-1.3 2,-0.3 -4,-0.3 -3,-0.2 0.762 55.8 168.7 76.8 27.4 28.8 15.6 26.1 95 95 A C < + 0 0 3 -5,-2.5 10,-0.4 -6,-0.2 2,-0.3 -0.566 4.8 172.7 -77.4 128.4 26.2 18.3 26.1 96 96 A T E -B 198 0A 16 102,-2.2 102,-2.2 -2,-0.3 2,-0.4 -0.914 32.0-120.4-127.1 159.6 22.5 17.2 26.4 97 97 A L E -BC 197 103A 0 6,-2.6 6,-3.2 -2,-0.3 2,-0.4 -0.851 34.2-172.1 -95.9 140.8 19.2 19.0 26.8 98 98 A N E BC 196 102A 31 98,-2.4 98,-2.7 -2,-0.4 4,-0.2 -0.999 360.0 360.0-138.9 134.9 17.3 18.0 29.9 99 99 A F 0 0 52 2,-2.1 95,-0.2 -2,-0.4 96,-0.1 -0.849 360.0 360.0-153.8 360.0 13.8 18.8 31.2 100 !* 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 91 0, 0.0 -2,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.1 13.8 13.5 29.4 102 2 B Q E -C 98 0A 123 -4,-0.2 2,-0.6 -6,-0.0 -4,-0.2 -0.982 360.0-162.3-117.5 128.5 17.3 13.8 28.1 103 3 B I E -C 97 0A 33 -6,-3.2 -6,-2.6 -2,-0.5 2,-0.1 -0.937 6.3-153.4-114.2 115.1 17.9 14.8 24.5 104 4 B T - 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