==== 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 05-MAR-09 3GI6 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.N.L.NALAM,C.A.SCHIFFER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 75 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.2 27.7 22.1 34.6 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.928 360.0-161.6-100.8 130.4 23.9 22.5 34.4 3 3 A I E -A 197 0A 31 194,-3.2 194,-2.6 -2,-0.5 2,-0.1 -0.960 2.5-153.9-120.7 119.1 22.9 25.6 32.5 4 4 A T - 0 0 68 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.354 15.2-131.7 -83.6 170.3 19.5 27.2 32.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.120 77.3 101.7-122.0 22.7 18.0 29.2 30.0 6 6 A W S S+ 0 0 189 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.745 95.8 35.1 -72.7 -22.3 16.6 32.4 31.6 7 7 A K S S- 0 0 65 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.873 110.1 -82.2-121.4 160.7 19.8 34.0 30.2 8 8 A R - 0 0 124 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.411 44.3-119.1 -58.3 132.8 21.7 33.3 27.0 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.416 51.9 164.2 -75.4 68.7 23.9 30.3 27.4 10 10 A L E +D 23 0B 82 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.707 9.2 175.9 -88.4 137.4 27.2 32.2 26.7 11 11 A V E -D 22 0B 13 11,-2.5 11,-2.7 -2,-0.3 2,-0.4 -0.945 33.5-103.8-137.3 160.0 30.4 30.6 27.7 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.688 36.8-169.1 -83.2 133.4 34.1 31.3 27.4 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.0 -2,-0.4 2,-0.5 -0.890 14.6-142.9-117.5 156.2 36.0 29.3 24.8 14 14 A R E +DE 19 65B 113 51,-2.1 51,-2.2 -2,-0.3 2,-0.4 -0.984 27.7 163.1-120.2 119.2 39.7 29.0 24.2 15 15 A I E > S-D 18 0B 1 3,-2.5 3,-1.7 -2,-0.5 49,-0.1 -0.978 72.0 -10.9-140.8 121.6 40.8 28.8 20.5 16 16 A G T 3 S- 0 0 66 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.838 127.3 -58.5 58.5 34.1 44.4 29.4 19.4 17 17 A G T 3 S+ 0 0 57 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.548 114.8 118.3 73.5 7.5 45.2 30.8 22.8 18 18 A Q E < -D 15 0B 119 -3,-1.7 -3,-2.5 2,-0.0 2,-0.5 -0.843 58.7-137.7-106.1 143.8 42.5 33.4 22.5 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.896 30.4 163.5-102.4 129.7 39.5 33.7 24.8 20 20 A K E -D 13 0B 51 -7,-2.0 -7,-3.1 -2,-0.5 2,-0.4 -0.906 36.0-117.5-134.6 160.7 36.1 34.5 23.2 21 21 A E E -D 12 0B 97 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.861 35.6-177.7 -98.0 138.5 32.5 34.2 24.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.5 -0.976 25.3-120.1-138.9 151.6 30.3 31.9 22.4 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.2 -2,-0.3 2,-0.7 -0.790 21.2-131.1 -93.4 123.8 26.6 30.9 22.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.680 34.8-173.1 -73.7 114.2 25.7 27.2 23.1 25 25 A D > + 0 0 17 60,-2.5 3,-1.8 -2,-0.7 62,-0.3 -0.828 25.2 178.1-127.1 90.9 23.3 26.8 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.744 85.0 61.0 -68.0 -21.9 21.3 23.5 20.0 27 27 A G T 3 S+ 0 0 22 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.372 89.5 86.8 -82.1 2.4 19.5 24.8 16.9 28 28 A A < - 0 0 12 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.930 57.8-165.5-107.4 120.4 22.8 25.2 15.0 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.882 77.7 41.6 -60.4 -41.1 24.1 22.1 13.1 30 30 A D S S- 0 0 73 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.834 82.5-116.3-120.1 146.4 27.5 23.8 12.8 31 31 A T - 0 0 1 43,-0.4 45,-2.4 -2,-0.3 2,-0.4 -0.685 36.4-176.5 -78.1 125.2 29.9 25.9 14.9 32 32 A V E -gH 76 84B 3 52,-1.6 52,-3.0 -2,-0.5 2,-0.3 -0.991 4.4-169.3-131.7 123.1 30.3 29.3 13.3 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 47,-0.2 -0.844 27.4-105.1-112.4 149.2 32.7 32.0 14.7 34 34 A E - 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.181 67.6 -53.2 -61.6 163.2 32.9 35.7 13.8 35 35 A E S S+ 0 0 117 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.053 79.5 138.7 -44.5 129.0 35.8 36.9 11.6 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.956 52.5-100.5-163.2 163.9 39.2 35.8 13.0 37 37 A N + 0 0 145 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.819 37.9 174.1 -93.9 131.9 42.5 34.4 11.8 38 38 A L - 0 0 20 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.982 28.7-115.6-131.9 148.7 43.1 30.7 12.1 39 39 A P + 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.374 68.0 33.5 -82.8 162.6 46.1 28.8 10.8 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.208 95.8 -32.7 93.5 179.7 46.2 26.1 8.1 41 41 A K - 0 0 94 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.430 54.8-172.5 -74.7 145.4 44.2 25.4 5.0 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.919 14.7-138.3-131.4 161.7 40.5 26.3 4.7 43 43 A K E -I 58 0B 44 15,-1.7 15,-3.0 -2,-0.3 2,-0.1 -0.975 25.0-114.7-119.5 134.7 37.8 25.6 2.1 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.469 45.3 170.2 -61.9 138.1 35.3 28.2 0.9 45 45 A K E -I 56 0B 25 11,-2.4 11,-3.0 -2,-0.1 2,-0.4 -0.966 27.2-139.9-144.9 158.3 31.7 27.1 1.9 46 46 A M E -I 55 0B 129 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 20.1-176.1-120.6 139.2 28.2 28.6 2.0 47 47 A I E -I 54 0B 23 7,-2.1 7,-2.7 -2,-0.4 2,-0.2 -0.962 15.9-132.7-132.1 153.7 25.7 28.1 4.8 48 48 A G E +I 53 0B 35 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.602 25.2 165.9-101.3 160.4 22.1 29.1 5.3 49 49 A G E > -I 52 0B 27 3,-1.7 3,-0.9 -2,-0.2 102,-0.1 -0.842 56.5 -68.9-153.4-169.0 20.4 30.7 8.3 50 50 A I T 3 S+ 0 0 37 -2,-0.2 101,-0.2 1,-0.2 3,-0.1 0.803 130.4 40.6 -63.0 -29.3 17.1 32.5 9.1 51 51 A G T 3 S- 0 0 24 99,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.444 123.6 -80.6-101.0 -2.0 18.0 35.5 7.0 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-1.7 98,-0.6 2,-0.3 -0.931 64.6 -39.3 133.3-160.3 19.5 33.9 4.0 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.796 45.6-171.7-112.2 148.9 22.9 32.4 3.0 54 54 A I E -I 47 0B 21 -7,-2.7 -7,-2.1 -2,-0.3 2,-0.4 -0.886 25.4-113.3-132.8 161.0 26.5 33.6 3.7 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.831 39.2 173.8 -94.3 137.4 30.0 32.7 2.7 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.4 -2,-0.4 2,-0.5 -0.882 32.3-118.6-134.9 166.0 32.2 31.2 5.3 57 57 A R E -IJ 44 77B 45 20,-2.5 20,-2.3 -2,-0.3 2,-0.7 -0.949 27.7-142.7-106.7 126.6 35.7 29.6 5.6 58 58 A Q E -IJ 43 76B 60 -15,-3.0 -15,-1.7 -2,-0.5 2,-0.5 -0.828 16.9-174.5 -97.5 116.6 35.8 26.0 6.7 59 59 A Y E - J 0 75B 8 16,-2.8 16,-2.7 -2,-0.7 3,-0.3 -0.938 12.6-151.4-107.5 125.9 38.6 25.0 9.0 60 60 A D E + 0 0 85 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.680 66.5 13.2 -99.1 154.6 38.9 21.3 9.9 61 61 A Q E S+ 0 0 142 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.899 77.9 163.8 51.3 49.9 40.4 19.6 13.3 62 62 A I E - J 0 73B 20 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.860 35.1-131.4 -94.7 122.7 40.5 22.9 15.2 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.588 30.5 173.6 -69.3 132.2 40.9 22.4 19.0 64 64 A I E - J 0 71B 3 7,-2.4 7,-2.3 -2,-0.3 2,-0.7 -0.989 24.1-148.6-135.7 133.3 38.5 24.5 21.1 65 65 A E E -EJ 14 70B 58 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.7 -0.919 18.7-164.0 -99.9 116.7 38.1 24.3 24.9 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.7 -53,-0.2 -0.902 69.7 -29.9-110.4 107.7 34.5 25.1 25.6 67 67 A C T 3 S- 0 0 53 -55,-2.3 -1,-0.2 -2,-0.7 -54,-0.1 0.898 129.0 -45.1 50.5 44.1 33.8 25.9 29.2 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.423 116.9 113.4 84.6 -1.0 36.7 23.7 30.2 69 69 A H E < - J 0 66B 64 -3,-2.0 -3,-3.2 2,-0.0 2,-0.3 -0.913 63.8-126.3-110.0 131.1 35.8 20.8 27.9 70 70 A K E + J 0 65B 170 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.524 30.8 170.4 -82.0 132.6 38.0 19.8 25.0 71 71 A A E - 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0 0 11 -62,-0.3 -60,-2.9 -2,-0.3 2,-0.4 -0.535 52.2-168.3 -62.5 125.2 29.9 33.2 17.9 84 84 A I E -fH 23 32B 8 -52,-3.0 -52,-1.6 -2,-0.3 2,-0.7 -0.970 22.5-150.5-125.6 135.6 27.9 30.0 18.1 85 85 A I E -f 24 0B 0 -62,-3.2 -60,-2.5 -2,-0.4 -57,-0.2 -0.918 29.6-165.7 -98.9 112.8 28.8 26.5 19.2 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-1.6 -0.305 37.3 -83.1 -95.1-177.3 26.7 24.1 17.2 87 87 A R H 3> S+ 0 0 30 -59,-2.9 4,-2.2 -62,-0.3 5,-0.3 0.750 117.0 71.8 -61.7 -27.4 25.9 20.4 17.5 88 88 A N H 34 S+ 0 0 42 -59,-1.4 4,-0.3 1,-0.2 -1,-0.3 0.859 116.5 23.1 -58.2 -34.5 29.1 19.2 15.8 89 89 A L H <> S+ 0 0 0 -3,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.711 114.2 66.9-101.3 -28.6 31.1 20.3 18.9 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.3 0.907 102.5 50.5 -57.5 -40.8 28.2 20.2 21.5 91 91 A T T ><5S+ 0 0 33 -4,-2.2 3,-1.2 14,-0.2 -1,-0.2 0.879 105.6 56.3 -63.2 -39.3 28.2 16.4 21.0 92 92 A Q T 345S+ 0 0 94 -4,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.879 108.3 46.5 -61.6 -38.5 32.0 16.2 21.5 93 93 A I T 3<5S- 0 0 10 -4,-1.8 -1,-0.3 -24,-0.1 -2,-0.2 0.387 117.9-112.4 -86.6 5.6 31.7 17.9 25.0 94 94 A G T < 5 + 0 0 47 -3,-1.2 2,-0.3 -4,-0.3 -3,-0.2 0.745 55.4 167.8 76.0 27.7 28.8 15.6 25.9 95 95 A C < + 0 0 2 -5,-2.5 10,-0.5 -6,-0.2 2,-0.3 -0.541 5.4 172.5 -80.7 132.0 26.1 18.4 26.0 96 96 A T E -B 198 0A 16 102,-2.3 102,-2.4 -2,-0.3 2,-0.4 -0.918 32.0-118.9-130.5 161.8 22.5 17.3 26.2 97 97 A L E -BC 197 103A 0 6,-2.5 6,-3.2 -2,-0.3 2,-0.4 -0.870 34.1-174.9 -97.0 137.2 19.1 18.9 26.6 98 98 A N E BC 196 102A 31 98,-2.6 98,-3.1 -2,-0.4 4,-0.2 -0.999 360.0 360.0-136.6 135.3 17.1 17.9 29.7 99 99 A F 0 0 54 2,-1.8 95,-0.2 -2,-0.4 96,-0.1 -0.856 360.0 360.0-151.4 360.0 13.7 18.6 31.0 100 !* 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 92 0, 0.0 -2,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 169.5 13.7 13.2 29.2 102 2 B Q E -C 98 0A 125 -4,-0.2 2,-0.6 -6,-0.0 -4,-0.2 -0.981 360.0-161.1-117.2 129.7 17.3 13.6 27.9 103 3 B I E -C 97 0A 34 -6,-3.2 -6,-2.5 -2,-0.4 2,-0.1 -0.938 6.9-152.7-113.2 116.0 17.9 14.7 24.3 104 4 B T - 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