==== 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 3GI4 . 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) . 9639.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 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 . 22 11.1 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 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 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 72 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.3 27.6 21.9 34.5 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.935 360.0-161.9-102.5 132.6 23.9 22.4 34.3 3 3 A I E -A 197 0A 29 194,-3.2 194,-2.8 -2,-0.5 2,-0.1 -0.972 2.7-154.6-122.7 119.4 22.8 25.5 32.4 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.377 15.7-131.5 -83.3 170.5 19.4 27.1 32.7 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.107 76.7 102.2-122.1 21.4 17.9 29.2 29.9 6 6 A W S S+ 0 0 187 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.769 95.5 34.8 -73.2 -23.6 16.5 32.4 31.6 7 7 A K S S- 0 0 65 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.860 109.8 -82.3-119.8 161.0 19.7 34.0 30.2 8 8 A R - 0 0 118 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.413 43.6-119.6 -58.3 133.9 21.6 33.3 27.0 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.432 51.2 164.2 -77.2 67.8 23.9 30.3 27.4 10 10 A L E +D 23 0B 88 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.714 10.1 178.2 -87.7 135.1 27.1 32.2 26.7 11 11 A V E -D 22 0B 12 11,-2.9 11,-2.9 -2,-0.4 2,-0.4 -0.916 32.3-106.1-134.0 160.0 30.3 30.6 27.7 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.748 37.1-170.5 -85.9 131.0 34.0 31.3 27.5 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.0 -2,-0.4 2,-0.5 -0.867 15.0-142.6-116.5 155.8 35.9 29.3 24.9 14 14 A R E +DE 19 65B 115 51,-2.1 51,-2.2 -2,-0.3 2,-0.4 -0.985 27.4 162.6-119.9 122.3 39.6 29.1 24.2 15 15 A I E > S-D 18 0B 0 3,-2.6 3,-2.0 -2,-0.5 49,-0.1 -0.986 71.2 -10.5-141.9 123.6 40.8 28.8 20.6 16 16 A G T 3 S- 0 0 63 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.831 127.8 -57.1 57.6 33.9 44.4 29.5 19.5 17 17 A G T 3 S+ 0 0 56 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.520 115.5 118.2 74.8 5.3 45.2 30.9 22.9 18 18 A Q E < -D 15 0B 115 -3,-2.0 -3,-2.6 2,-0.0 2,-0.5 -0.838 58.0-140.2-105.8 141.7 42.4 33.5 22.6 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.891 29.0 165.8-101.2 131.5 39.4 33.7 24.8 20 20 A K E -D 13 0B 54 -7,-2.0 -7,-3.1 -2,-0.5 2,-0.4 -0.918 35.3-118.2-135.7 159.0 36.0 34.5 23.3 21 21 A E E +D 12 0B 99 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.858 36.6 179.9 -96.1 138.2 32.4 34.3 24.4 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.9 -2,-0.4 2,-0.5 -0.981 26.5-119.8-141.6 152.0 30.2 32.0 22.4 23 23 A L E -Df 10 84B 6 60,-2.8 62,-3.1 -2,-0.3 2,-0.7 -0.792 21.2-130.3 -94.4 123.2 26.6 30.9 22.5 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.670 35.0-173.2 -72.6 113.9 25.7 27.3 23.1 25 25 A D > + 0 0 17 60,-2.5 3,-1.9 -2,-0.7 62,-0.3 -0.821 25.2 177.5-126.0 90.5 23.3 26.9 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.754 84.9 62.3 -68.3 -21.0 21.3 23.6 19.9 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.388 89.3 85.3 -79.9 1.6 19.5 24.9 16.9 28 28 A A < - 0 0 12 -3,-1.9 59,-2.9 57,-0.2 60,-0.2 -0.932 58.3-165.0-109.8 120.4 22.8 25.2 14.9 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.881 78.7 41.1 -61.1 -39.9 24.1 22.2 13.1 30 30 A D S S- 0 0 71 57,-0.2 2,-0.4 56,-0.2 57,-0.1 -0.853 82.5-116.4-121.7 147.1 27.5 23.9 12.8 31 31 A T - 0 0 0 43,-0.4 45,-2.3 -2,-0.3 2,-0.4 -0.677 35.8-176.1 -78.8 124.8 29.9 26.0 14.9 32 32 A V E -gH 76 84B 3 52,-1.5 52,-3.0 -2,-0.4 2,-0.3 -0.993 3.9-169.1-131.9 122.6 30.3 29.4 13.3 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 47,-0.2 -0.850 27.9-103.7-112.6 148.9 32.6 32.1 14.7 34 34 A E - 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.165 67.9 -53.9 -61.3 161.6 32.9 35.8 13.8 35 35 A E S S+ 0 0 115 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.060 79.3 140.0 -44.5 129.6 35.8 36.9 11.6 36 36 A M - 0 0 23 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.958 52.2-100.4-162.3 160.9 39.2 35.8 13.0 37 37 A N + 0 0 144 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.798 37.9 174.4 -87.8 128.1 42.5 34.4 11.8 38 38 A L - 0 0 19 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.984 28.8-116.6-128.0 146.1 43.1 30.7 12.1 39 39 A P + 0 0 106 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.346 67.3 31.3 -79.6 161.6 46.1 28.9 10.8 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.170 96.0 -28.5 92.2-179.0 46.2 26.2 8.1 41 41 A K - 0 0 94 -2,-0.0 19,-0.5 19,-0.0 2,-0.3 -0.393 55.6-176.4 -74.2 143.5 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 -0.924 16.0-138.4-133.7 162.8 40.6 26.4 4.8 43 43 A K E -I 58 0B 45 15,-1.6 15,-2.7 -2,-0.3 2,-0.1 -0.978 24.7-113.7-122.0 134.9 37.9 25.8 2.1 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.457 45.3 170.5 -61.5 135.0 35.3 28.3 0.9 45 45 A K E -I 56 0B 24 11,-2.4 11,-2.9 -2,-0.1 2,-0.4 -0.964 26.9-140.8-142.0 158.5 31.8 27.2 2.0 46 46 A M E -I 55 0B 129 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.980 20.5-176.5-120.4 139.5 28.3 28.7 2.0 47 47 A I E -I 54 0B 24 7,-2.2 7,-2.8 -2,-0.4 2,-0.2 -0.952 16.1-131.0-132.9 155.6 25.8 28.2 4.8 48 48 A G E +I 53 0B 35 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.610 25.2 165.9-104.0 162.1 22.2 29.2 5.3 49 49 A G E > -I 52 0B 29 3,-1.5 3,-0.9 -2,-0.2 102,-0.1 -0.844 56.7 -70.1-156.0-171.2 20.4 30.9 8.3 50 50 A I T 3 S+ 0 0 35 -2,-0.2 101,-0.2 1,-0.2 3,-0.1 0.780 130.3 41.5 -64.5 -27.0 17.2 32.6 9.1 51 51 A G T 3 S- 0 0 24 99,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.453 123.3 -80.7-101.6 -2.3 18.1 35.6 7.0 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-1.5 98,-0.6 -1,-0.3 -0.929 64.7 -39.4 132.6-161.1 19.6 34.0 3.9 53 53 A F E -I 48 0B 149 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.792 46.0-171.3-111.4 148.0 22.9 32.5 3.0 54 54 A I E -I 47 0B 19 -7,-2.8 -7,-2.2 -2,-0.3 2,-0.4 -0.888 25.0-113.8-131.5 161.2 26.5 33.7 3.8 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.824 38.8 173.7 -93.8 138.8 30.0 32.8 2.7 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.5 -0.900 32.4-118.9-135.9 164.1 32.3 31.3 5.4 57 57 A R E -IJ 44 77B 44 20,-2.6 20,-2.5 -2,-0.3 2,-0.6 -0.939 27.8-143.4-104.4 129.3 35.8 29.8 5.6 58 58 A Q E -IJ 43 76B 59 -15,-2.7 -15,-1.6 -2,-0.5 2,-0.5 -0.843 17.1-175.3-100.5 115.9 35.8 26.1 6.8 59 59 A Y E - J 0 75B 8 16,-2.9 16,-2.8 -2,-0.6 3,-0.3 -0.939 12.8-151.2-108.9 129.1 38.7 25.1 9.0 60 60 A D E + 0 0 84 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.666 66.2 14.8-101.5 153.6 38.9 21.4 10.0 61 61 A Q E S+ 0 0 140 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.881 76.3 162.6 56.2 49.8 40.3 19.8 13.1 62 62 A I E - J 0 73B 19 11,-2.6 11,-2.1 -3,-0.3 2,-0.3 -0.871 35.7-129.8-100.5 124.3 40.5 22.9 15.3 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.572 30.8 173.7 -70.1 130.8 40.9 22.5 19.0 64 64 A I E - J 0 71B 3 7,-2.4 7,-2.3 -2,-0.3 2,-0.6 -0.993 22.4-150.3-134.0 134.2 38.4 24.5 21.1 65 65 A E E -EJ 14 70B 73 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.7 -0.933 16.4-165.9-103.1 117.1 38.1 24.3 24.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.914 71.2 -27.8-110.6 109.0 34.5 25.1 25.8 67 67 A C T 3 S- 0 0 59 -55,-2.0 -1,-0.2 -2,-0.7 -54,-0.1 0.879 128.8 -47.1 54.2 38.7 33.8 25.7 29.4 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.301 115.5 116.4 88.3 -9.4 36.8 23.5 30.2 69 69 A H E < - 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0 0 7 -2,-2.3 -45,-0.1 -47,-0.2 70,-0.1 -0.621 54.1-124.5 -72.3 144.1 27.5 35.3 11.9 81 81 A P S S+ 0 0 68 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.784 90.7 2.6 -63.3 -26.4 25.8 37.8 14.2 82 82 A V S S- 0 0 56 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.982 91.4 -85.3-152.9 155.7 27.4 36.1 17.3 83 83 A N - 0 0 14 -62,-0.3 -60,-2.8 -2,-0.3 2,-0.4 -0.499 51.9-168.3 -61.6 127.4 29.9 33.3 18.0 84 84 A I E -fH 23 32B 8 -52,-3.0 -52,-1.5 -2,-0.3 2,-0.7 -0.976 21.9-149.4-126.6 134.7 27.9 30.1 18.1 85 85 A I E -f 24 0B 0 -62,-3.1 -60,-2.5 -2,-0.4 -57,-0.2 -0.912 29.9-165.1 -96.7 113.6 28.8 26.6 19.2 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-1.5 -0.289 36.7 -84.1 -96.1-178.2 26.8 24.2 17.2 87 87 A R H 3> S+ 0 0 30 -59,-2.9 4,-2.2 -62,-0.3 5,-0.3 0.758 117.2 70.8 -60.5 -29.5 25.9 20.5 17.4 88 88 A N H 34 S+ 0 0 41 -59,-1.5 4,-0.3 1,-0.2 -1,-0.3 0.853 116.5 24.4 -56.9 -34.6 29.2 19.3 15.8 89 89 A L H <> S+ 0 0 0 -3,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.718 114.0 65.7-100.3 -29.5 31.1 20.4 18.9 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 4,-0.3 0.907 102.3 51.5 -59.3 -40.4 28.2 20.2 21.5 91 91 A T T ><5S+ 0 0 32 -4,-2.2 3,-1.1 14,-0.2 -1,-0.2 0.877 105.4 56.0 -61.1 -39.0 28.2 16.4 20.9 92 92 A Q T 345S+ 0 0 93 -4,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.864 108.2 46.5 -62.4 -38.2 32.0 16.3 21.5 93 93 A I T 3<5S- 0 0 11 -4,-1.6 -1,-0.3 -3,-0.1 -2,-0.2 0.374 118.5-111.2 -87.7 4.2 31.7 17.9 24.9 94 94 A G T < 5 + 0 0 46 -3,-1.1 2,-0.2 -4,-0.3 -3,-0.2 0.726 55.7 168.5 79.9 25.5 28.7 15.6 25.9 95 95 A C < + 0 0 3 -5,-2.6 10,-0.5 -6,-0.2 2,-0.3 -0.494 4.8 171.8 -79.1 132.9 26.0 18.3 25.9 96 96 A T E -B 198 0A 15 102,-2.3 102,-2.5 -2,-0.2 2,-0.4 -0.946 32.1-120.0-131.8 161.8 22.4 17.2 26.1 97 97 A L E -BC 197 103A 0 6,-2.5 6,-3.1 -2,-0.3 2,-0.4 -0.843 33.9-172.5 -95.5 139.3 19.0 18.9 26.5 98 98 A N E BC 196 102A 32 98,-2.5 98,-2.9 -2,-0.4 4,-0.2 -0.997 360.0 360.0-139.0 130.7 17.0 17.8 29.5 99 99 A F 0 0 51 2,-2.0 95,-0.2 -2,-0.4 96,-0.1 -0.800 360.0 360.0-150.6 360.0 13.5 18.4 30.8 100 !* 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 95 0, 0.0 -2,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 172.7 13.6 13.2 28.9 102 2 B Q E -C 98 0A 125 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.979 360.0-162.0-117.1 128.9 17.1 13.6 27.7 103 3 B I E -C 97 0A 32 -6,-3.1 -6,-2.5 -2,-0.4 2,-0.1 -0.946 7.1-152.5-112.8 117.3 17.7 14.7 24.1 104 4 B T - 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