==== 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 03-JUL-07 2QI7 . 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) . 9696.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.1 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 . 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 . 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 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 70 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.9 27.8 22.2 34.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.934 360.0-162.2-100.4 130.8 24.0 22.5 34.5 3 3 A I E -A 197 0A 31 194,-3.3 194,-2.7 -2,-0.5 2,-0.1 -0.965 2.9-154.7-123.3 118.4 23.0 25.7 32.6 4 4 A T - 0 0 67 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.375 15.6-130.9 -85.0 170.7 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 0.146 77.0 101.9-120.2 20.4 18.0 29.4 30.1 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.765 96.0 35.3 -72.0 -22.4 16.7 32.5 31.7 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.866 109.9 -82.8-120.7 159.2 19.9 34.1 30.3 8 8 A R - 0 0 118 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.411 43.7-119.3 -57.6 131.4 21.7 33.4 27.1 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.399 51.4 164.4 -75.0 68.4 24.0 30.4 27.5 10 10 A L E +D 23 0B 81 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.682 9.7 177.8 -85.6 137.1 27.2 32.3 26.8 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.7 -2,-0.3 2,-0.4 -0.943 32.6-106.0-135.6 158.0 30.5 30.6 27.8 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.727 37.3-169.9 -81.5 133.3 34.1 31.4 27.5 13 13 A I E -DE 20 66B 0 7,-3.2 7,-2.1 -2,-0.4 2,-0.5 -0.863 15.3-142.3-118.2 156.3 36.0 29.3 24.9 14 14 A R E +DE 19 65B 108 51,-2.0 51,-2.2 -2,-0.3 2,-0.4 -0.988 28.3 161.6-119.9 121.7 39.7 29.0 24.3 15 15 A I E > S-D 18 0B 1 3,-2.3 3,-1.5 -2,-0.5 49,-0.1 -0.974 72.7 -8.6-143.2 121.6 40.8 28.8 20.6 16 16 A G T 3 S- 0 0 66 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.820 127.4 -59.8 59.3 32.3 44.4 29.5 19.5 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.596 114.1 118.7 73.2 10.5 45.2 30.8 23.0 18 18 A Q E < -D 15 0B 117 -3,-1.5 -3,-2.3 2,-0.0 2,-0.5 -0.892 59.3-137.2-108.8 139.9 42.6 33.5 22.7 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.841 30.4 167.3 -96.6 132.6 39.6 33.7 25.0 20 20 A K E -D 13 0B 50 -7,-2.1 -7,-3.2 -2,-0.5 2,-0.4 -0.926 34.3-119.9-136.9 156.1 36.2 34.5 23.4 21 21 A E E +D 12 0B 99 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.879 36.5 177.8 -96.0 135.9 32.6 34.3 24.5 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.5 -0.968 27.3-117.7-140.7 154.4 30.3 32.0 22.5 23 23 A L E -Df 10 84B 4 60,-2.6 62,-3.2 -2,-0.3 2,-0.7 -0.793 20.6-130.0 -97.3 125.2 26.7 31.0 22.6 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.673 35.7-174.7 -73.7 113.7 25.8 27.3 23.2 25 25 A D > + 0 0 17 60,-2.6 3,-1.8 -2,-0.7 62,-0.3 -0.829 25.2 177.8-128.2 91.5 23.4 26.9 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.737 84.6 63.4 -68.1 -20.5 21.4 23.7 20.0 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.455 89.4 85.8 -80.0 -1.1 19.6 25.0 17.0 28 28 A A < - 0 0 13 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.897 57.6-166.1-105.6 124.1 22.9 25.2 15.1 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.864 78.1 39.6 -65.1 -38.9 24.3 22.2 13.2 30 30 A D S S- 0 0 58 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.777 83.7-113.0-119.2 156.7 27.7 23.9 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.782 36.4-174.8 -88.2 125.8 30.0 26.0 15.0 32 32 A V E -gH 76 84B 2 52,-1.7 52,-2.7 -2,-0.5 2,-0.3 -0.981 3.9-170.0-131.0 120.0 30.4 29.5 13.5 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.5 -2,-0.4 47,-0.2 -0.820 28.0-105.7-109.6 148.7 32.7 32.2 14.8 34 34 A E - 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.170 68.3 -52.8 -61.4 163.2 33.0 35.9 13.9 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.077 80.7 138.5 -45.6 129.2 35.9 37.0 11.7 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.959 52.4-100.1-164.0 163.8 39.2 35.9 13.0 37 37 A N + 0 0 147 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.817 37.5 174.1 -94.5 130.7 42.5 34.4 11.9 38 38 A L - 0 0 21 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.981 30.7-110.8-130.2 148.7 43.1 30.7 12.2 39 39 A P + 0 0 105 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.375 68.9 23.9 -77.0 156.0 46.1 28.8 11.0 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.147 94.8 -26.7 95.7 179.9 46.2 26.3 8.1 41 41 A K - 0 0 95 -2,-0.0 19,-0.4 19,-0.0 2,-0.3 -0.344 55.1-176.1 -69.2 144.2 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 -0.905 15.8-137.7-133.1 165.2 40.5 26.3 4.8 43 43 A K E -I 58 0B 43 15,-1.5 15,-3.2 -2,-0.3 2,-0.2 -0.983 24.9-112.0-123.4 138.7 37.8 25.7 2.3 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.484 46.1 170.0 -61.9 136.0 35.1 28.1 1.0 45 45 A K E -I 56 0B 77 11,-2.3 11,-3.1 -2,-0.2 2,-0.4 -0.971 26.1-141.3-146.0 154.3 31.7 27.0 2.2 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.976 19.7-178.3-120.9 140.2 28.2 28.4 2.3 47 47 A I E -I 54 0B 17 7,-1.9 7,-2.6 -2,-0.4 2,-0.3 -0.954 16.1-133.5-134.6 155.9 25.7 28.0 5.1 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.847 24.0 165.2-115.0 143.6 22.1 29.1 5.7 49 49 A G E > -I 52 0B 24 3,-2.8 3,-0.9 -2,-0.3 102,-0.1 -0.531 59.2 -64.5-132.1-157.8 20.4 30.7 8.7 50 50 A I T 3 S+ 0 0 30 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.833 132.0 42.2 -67.7 -31.9 17.1 32.4 9.4 51 51 A G T 3 S- 0 0 25 99,-2.1 2,-0.3 1,-0.3 100,-0.2 0.388 121.3 -87.3 -97.9 3.9 18.0 35.4 7.1 52 52 A G E < -I 49 0B 28 -3,-0.9 -3,-2.8 98,-0.6 -1,-0.3 -0.873 64.0 -31.7 123.4-159.2 19.5 33.5 4.2 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.728 45.4-173.5-107.7 147.1 22.9 32.3 3.2 54 54 A I E -I 47 0B 21 -7,-2.6 -7,-1.9 -2,-0.3 2,-0.4 -0.892 26.7-113.7-129.6 162.6 26.4 33.5 3.9 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.844 39.4 174.4 -94.9 134.6 29.9 32.6 2.8 56 56 A V E -I 45 0B 5 -11,-3.1 -11,-2.3 -2,-0.4 2,-0.5 -0.857 32.3-117.7-131.3 166.9 32.2 31.2 5.5 57 57 A R E -IJ 44 77B 45 20,-2.3 20,-2.3 -2,-0.3 2,-0.6 -0.951 28.6-142.7-105.4 127.2 35.7 29.7 5.7 58 58 A Q E -IJ 43 76B 46 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.825 17.5-176.0 -97.6 116.5 35.8 26.1 6.9 59 59 A Y E - J 0 75B 7 16,-2.7 16,-2.9 -2,-0.6 3,-0.3 -0.943 13.6-151.1-109.3 127.4 38.7 25.0 9.2 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.678 66.3 12.9-100.8 153.9 38.9 21.3 10.1 61 61 A Q E S+ 0 0 160 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.899 77.2 163.2 50.1 53.6 40.3 19.7 13.3 62 62 A I E - J 0 73B 20 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.893 35.8-128.6 -99.4 124.1 40.6 22.9 15.3 63 63 A P E + J 0 72B 81 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.575 31.7 172.9 -70.5 131.2 41.0 22.5 19.1 64 64 A I E - J 0 71B 3 7,-2.3 7,-2.4 -2,-0.3 2,-0.7 -0.989 23.5-149.3-135.8 131.2 38.5 24.5 21.2 65 65 A E E -EJ 14 70B 56 -51,-2.2 -51,-2.0 -2,-0.4 2,-0.7 -0.914 17.4-164.3 -99.4 117.4 38.2 24.3 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-2.2 -2,-0.7 -53,-0.2 -0.902 70.7 -28.2-109.9 106.7 34.6 25.1 25.8 67 67 A C T 3 S- 0 0 56 -55,-2.0 -1,-0.2 -2,-0.7 -54,-0.1 0.885 128.8 -46.3 56.1 38.8 34.0 25.8 29.4 68 68 A G T 3 S+ 0 0 52 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.372 117.0 114.6 86.2 -4.2 37.0 23.6 30.3 69 69 A H E < - 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0 0 7 -2,-2.5 -45,-0.1 -47,-0.2 70,-0.1 -0.643 54.5-125.2 -74.8 143.8 27.6 35.3 12.0 81 81 A P S S+ 0 0 77 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.780 90.4 4.1 -61.8 -26.8 25.9 37.8 14.3 82 82 A V S S- 0 0 44 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.978 90.8 -87.6-151.5 153.1 27.5 36.1 17.3 83 83 A N - 0 0 12 -62,-0.3 -60,-2.6 -2,-0.3 2,-0.4 -0.513 52.1-170.2 -59.4 126.1 30.0 33.3 18.0 84 84 A I E -fH 23 32B 8 -52,-2.7 -52,-1.7 -2,-0.2 2,-0.7 -0.986 22.9-147.9-128.3 135.9 28.0 30.1 18.2 85 85 A I E -f 24 0B 0 -62,-3.2 -60,-2.6 -2,-0.4 -57,-0.2 -0.912 29.5-163.5 -98.2 116.2 28.9 26.6 19.3 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-1.5 -0.287 36.4 -83.9 -95.8-179.0 26.8 24.2 17.3 87 87 A R H 3> S+ 0 0 28 -59,-3.1 4,-2.4 -62,-0.3 5,-0.3 0.771 117.1 71.2 -58.9 -30.8 26.0 20.5 17.6 88 88 A N H 34 S+ 0 0 41 -59,-1.5 4,-0.4 1,-0.2 -1,-0.3 0.859 115.8 24.4 -56.3 -35.3 29.2 19.3 16.0 89 89 A L H <> S+ 0 0 0 -3,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.725 114.4 65.8-100.0 -29.0 31.1 20.4 19.1 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.3 0.908 102.6 50.8 -57.4 -40.3 28.3 20.2 21.6 91 91 A T T ><5S+ 0 0 32 -4,-2.4 3,-1.1 14,-0.2 -1,-0.2 0.878 105.5 56.5 -64.0 -37.4 28.2 16.5 21.1 92 92 A Q T 345S+ 0 0 92 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.872 107.8 46.8 -63.8 -37.3 32.0 16.3 21.7 93 93 A I T 3<5S- 0 0 10 -4,-1.7 -1,-0.3 -24,-0.1 -2,-0.2 0.379 118.8-109.8 -88.4 4.9 31.7 17.9 25.1 94 94 A G T < 5 + 0 0 48 -3,-1.1 2,-0.3 -4,-0.3 -3,-0.2 0.722 57.0 168.4 80.1 25.4 28.8 15.6 26.1 95 95 A C < + 0 0 2 -5,-2.5 10,-0.5 -6,-0.2 2,-0.3 -0.514 4.7 171.1 -79.4 130.6 26.2 18.4 26.1 96 96 A T E -B 198 0A 14 102,-2.3 102,-2.1 -2,-0.3 2,-0.4 -0.927 33.0-118.8-131.7 159.8 22.5 17.3 26.3 97 97 A L E -BC 197 103A 0 6,-2.5 6,-3.2 -2,-0.3 2,-0.4 -0.859 35.1-176.1 -94.9 136.4 19.2 19.0 26.7 98 98 A N E BC 196 102A 30 98,-2.5 98,-3.1 -2,-0.4 4,-0.2 -0.999 360.0 360.0-136.9 136.4 17.2 17.9 29.8 99 99 A F 0 0 50 2,-2.0 95,-0.2 -2,-0.4 96,-0.1 -0.877 360.0 360.0-153.3 360.0 13.8 18.8 31.1 100 !* 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 94 0, 0.0 -2,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 164.6 13.8 13.5 29.3 102 2 B Q E -C 98 0A 127 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.981 360.0-163.4-115.8 130.8 17.3 13.8 28.0 103 3 B I E -C 97 0A 34 -6,-3.2 -6,-2.5 -2,-0.4 2,-0.1 -0.967 8.5-151.3-115.6 116.6 17.9 14.8 24.3 104 4 B T - 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