==== 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 2QI6 . 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) . 9736.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 24 12.1 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 75 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.4 27.8 22.2 34.7 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.926 360.0-162.0-100.9 129.8 24.1 22.6 34.5 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.7 -2,-0.5 2,-0.1 -0.957 2.9-154.0-120.7 120.2 23.1 25.8 32.6 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.372 15.4-131.7 -84.2 170.8 19.6 27.3 32.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.158 76.8 102.3-121.0 20.6 18.1 29.5 30.1 6 6 A W S S+ 0 0 188 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.766 95.6 35.4 -70.4 -23.6 16.8 32.6 31.7 7 7 A K S S- 0 0 67 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.854 110.5 -82.5-120.0 159.8 20.0 34.2 30.4 8 8 A R - 0 0 135 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.428 44.1-119.0 -59.4 131.6 21.8 33.5 27.1 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.405 51.0 165.6 -74.1 68.6 24.1 30.5 27.5 10 10 A L E -D 23 0B 89 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.713 10.0-179.3 -87.7 132.5 27.3 32.4 26.8 11 11 A V E -D 22 0B 10 11,-3.0 11,-2.5 -2,-0.4 2,-0.4 -0.930 30.8-108.3-129.6 156.5 30.5 30.6 27.8 12 12 A T E -D 21 0B 66 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.702 37.5-169.4 -82.0 131.9 34.2 31.4 27.6 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.1 -2,-0.4 2,-0.5 -0.873 16.0-142.6-117.7 159.9 36.1 29.4 25.0 14 14 A R E +DE 19 65B 111 51,-2.3 51,-2.2 -2,-0.3 2,-0.4 -0.980 28.1 161.9-124.2 116.2 39.8 29.1 24.3 15 15 A I E > S-D 18 0B 1 3,-2.4 3,-1.5 -2,-0.5 49,-0.1 -0.977 72.2 -10.8-141.0 120.6 40.9 28.9 20.7 16 16 A G T 3 S- 0 0 61 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.847 126.7 -58.9 57.7 35.1 44.5 29.5 19.5 17 17 A G T 3 S+ 0 0 57 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.551 114.8 117.1 74.8 6.8 45.4 30.9 22.9 18 18 A Q E < -D 15 0B 118 -3,-1.5 -3,-2.4 2,-0.0 2,-0.5 -0.870 59.8-136.7-108.1 140.3 42.7 33.5 22.6 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.843 30.2 166.7 -98.0 134.2 39.7 33.8 24.9 20 20 A K E -D 13 0B 56 -7,-2.1 -7,-3.2 -2,-0.5 2,-0.4 -0.918 34.4-119.9-136.8 159.6 36.3 34.5 23.4 21 21 A E E +D 12 0B 101 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.900 36.3 177.8-100.0 135.5 32.7 34.4 24.5 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-3.0 -2,-0.4 2,-0.5 -0.967 27.4-118.1-140.0 154.0 30.4 32.1 22.5 23 23 A L E -Df 10 84B 10 60,-2.6 62,-3.2 -2,-0.3 2,-0.7 -0.797 21.3-129.5 -97.6 125.1 26.8 31.1 22.6 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.669 35.7-173.8 -72.5 114.9 25.9 27.5 23.2 25 25 A D > + 0 0 17 60,-2.8 3,-1.9 -2,-0.7 62,-0.3 -0.809 25.0 178.0-128.6 90.0 23.5 27.1 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.736 84.6 61.8 -66.5 -20.9 21.5 23.8 20.0 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.453 89.7 85.8 -81.6 -1.4 19.7 25.2 16.9 28 28 A A < - 0 0 13 -3,-1.9 59,-3.0 57,-0.2 60,-0.2 -0.885 57.9-164.9-105.1 127.8 23.0 25.5 15.0 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.824 77.8 44.2 -71.6 -33.7 24.4 22.5 13.1 30 30 A D S S- 0 0 49 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.705 82.8-116.5-115.7 160.2 27.8 24.2 12.9 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.5 -0.878 38.1-173.5 -95.2 122.1 30.2 26.2 15.0 32 32 A V E -gH 76 84B 2 52,-1.7 52,-2.9 -2,-0.6 2,-0.3 -0.978 5.2-170.4-129.3 121.0 30.4 29.7 13.6 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.5 -2,-0.5 47,-0.2 -0.838 27.3-107.1-112.6 148.2 32.8 32.4 14.8 34 34 A E - 0 0 91 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.171 68.1 -53.5 -62.2 163.7 33.1 36.1 13.9 35 35 A E S S+ 0 0 120 43,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.093 80.4 138.1 -46.9 130.9 36.0 37.2 11.7 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.959 53.0 -98.7-166.4 161.2 39.3 36.1 13.1 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.814 38.2 174.6 -92.2 129.7 42.6 34.6 11.9 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.980 30.1-112.5-127.7 147.5 43.2 30.9 12.2 39 39 A P + 0 0 107 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.409 69.0 29.1 -77.6 155.3 46.2 28.9 11.0 40 40 A G S S- 0 0 63 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.265 95.4 -32.3 100.3-179.9 46.1 26.4 8.1 41 41 A K - 0 0 96 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.499 55.1-170.5 -74.1 140.0 44.2 25.7 5.0 42 42 A W - 0 0 125 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.873 13.2-138.0-123.3 163.3 40.5 26.6 4.9 43 43 A K E -I 58 0B 41 15,-1.8 15,-3.1 -2,-0.3 2,-0.2 -0.973 25.0-112.0-119.8 137.8 37.8 25.8 2.3 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.509 46.8 172.2 -63.1 134.4 35.2 28.3 1.1 45 45 A K E -I 56 0B 70 11,-2.3 11,-3.0 -2,-0.2 2,-0.4 -0.958 25.3-142.9-141.7 153.1 31.7 27.1 2.3 46 46 A M E -I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.982 19.3-177.5-119.3 138.6 28.2 28.5 2.3 47 47 A I E -I 54 0B 12 7,-2.0 7,-2.5 -2,-0.4 2,-0.4 -0.956 16.5-133.9-131.6 155.2 25.7 28.1 5.2 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.888 25.1 165.4-113.3 137.6 22.1 29.2 5.8 49 49 A G E > -I 52 0B 23 3,-2.9 3,-0.9 -2,-0.4 102,-0.1 -0.503 58.8 -65.6-125.9-160.2 20.5 30.8 8.8 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.830 131.6 41.6 -63.5 -31.9 17.3 32.6 9.6 51 51 A G T 3 S- 0 0 24 99,-2.3 2,-0.3 1,-0.3 100,-0.2 0.408 121.6 -85.3 -99.5 1.4 18.1 35.5 7.2 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-2.9 98,-0.6 2,-0.3 -0.905 64.7 -33.1 127.5-157.8 19.5 33.7 4.2 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.749 45.5-174.1-108.9 148.0 22.9 32.4 3.2 54 54 A I E -I 47 0B 22 -7,-2.5 -7,-2.0 -2,-0.3 2,-0.4 -0.911 26.8-113.6-132.0 161.0 26.4 33.6 3.9 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.818 38.6 176.0 -93.6 135.9 30.0 32.7 2.8 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.3 -2,-0.4 2,-0.5 -0.849 32.0-116.5-130.4 165.9 32.3 31.3 5.5 57 57 A R E -IJ 44 77B 41 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.946 29.8-143.0-102.7 127.5 35.8 29.9 5.7 58 58 A Q E -IJ 43 76B 44 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.5 -0.840 17.6-176.3-100.3 117.1 35.9 26.3 6.9 59 59 A Y E - J 0 75B 9 16,-2.8 16,-2.7 -2,-0.6 3,-0.3 -0.934 13.9-151.5-109.7 126.1 38.8 25.2 9.1 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.691 66.1 13.0-100.8 154.5 38.9 21.5 10.1 61 61 A Q E S+ 0 0 160 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.891 77.0 163.3 50.6 52.7 40.3 19.8 13.2 62 62 A I E - J 0 73B 19 11,-2.7 11,-2.1 -3,-0.3 2,-0.3 -0.885 35.9-129.4 -98.5 122.3 40.6 22.9 15.3 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.567 31.8 173.5 -65.3 130.2 41.1 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 -0.990 23.5-148.7-134.2 136.5 38.7 24.6 21.1 65 65 A E E -EJ 14 70B 52 -51,-2.2 -51,-2.3 -2,-0.3 2,-0.7 -0.928 16.8-164.2-103.0 118.6 38.3 24.4 24.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.9 -2,-0.6 -53,-0.2 -0.912 70.6 -29.7-110.8 106.1 34.7 25.2 25.7 67 67 A C T 3 S- 0 0 56 -55,-2.2 -1,-0.2 -2,-0.7 -54,-0.1 0.886 128.8 -45.3 54.8 39.8 34.1 26.0 29.4 68 68 A G T 3 S+ 0 0 52 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.417 116.6 112.7 87.6 -0.6 37.0 23.7 30.3 69 69 A H E < - 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0 0 6 -2,-2.4 -45,-0.1 -47,-0.2 3,-0.1 -0.588 54.0-125.4 -72.3 144.0 27.7 35.4 12.0 81 81 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.771 90.7 3.9 -63.9 -25.0 25.9 38.0 14.3 82 82 A V S S- 0 0 63 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.984 90.2 -87.0-152.9 156.4 27.6 36.3 17.3 83 83 A N - 0 0 16 -62,-0.3 -60,-2.6 -2,-0.3 2,-0.4 -0.517 51.9-170.3 -61.4 126.0 30.1 33.5 18.1 84 84 A I E -fH 23 32B 7 -52,-2.9 -52,-1.7 -2,-0.3 2,-0.7 -0.983 23.5-149.5-127.5 135.5 28.1 30.3 18.3 85 85 A I E -f 24 0B 0 -62,-3.2 -60,-2.8 -2,-0.4 -57,-0.2 -0.915 30.9-166.1 -96.4 115.7 29.0 26.8 19.4 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-1.4 -0.277 36.8 -81.4 -98.3-175.1 26.9 24.3 17.4 87 87 A R H 3> S+ 0 0 29 -59,-3.0 4,-2.1 -62,-0.3 5,-0.3 0.757 116.9 70.2 -61.7 -29.5 26.0 20.7 17.6 88 88 A N H 34 S+ 0 0 45 -59,-1.2 4,-0.4 1,-0.2 -1,-0.3 0.883 116.7 24.1 -57.2 -36.4 29.2 19.4 15.9 89 89 A L H <> S+ 0 0 0 -3,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.726 113.5 67.4 -99.4 -27.5 31.2 20.5 19.1 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 4,-0.3 0.905 102.8 49.4 -58.3 -39.1 28.3 20.3 21.6 91 91 A T T ><5S+ 0 0 30 -4,-2.1 3,-1.2 14,-0.2 -1,-0.2 0.884 105.4 57.6 -65.0 -39.3 28.3 16.6 21.1 92 92 A Q T 345S+ 0 0 93 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.876 108.7 44.9 -61.1 -37.8 32.0 16.3 21.6 93 93 A I T 3<5S- 0 0 12 -4,-1.8 -1,-0.3 -24,-0.1 -2,-0.2 0.413 118.4-112.0 -89.4 3.1 31.8 17.9 25.0 94 94 A G T < 5 + 0 0 45 -3,-1.2 2,-0.3 -4,-0.3 -3,-0.2 0.779 54.9 168.8 78.2 30.9 28.8 15.7 25.9 95 95 A C < + 0 0 2 -5,-2.8 10,-0.4 -6,-0.2 2,-0.3 -0.595 5.9 175.5 -81.4 131.6 26.2 18.5 26.1 96 96 A T E -B 198 0A 15 102,-2.3 102,-2.1 -2,-0.3 2,-0.4 -0.918 31.5-117.3-130.0 159.5 22.6 17.4 26.3 97 97 A L E -BC 197 103A 0 6,-2.6 6,-3.2 -2,-0.3 2,-0.4 -0.841 35.9-175.6 -92.8 135.3 19.2 19.1 26.6 98 98 A N E BC 196 102A 27 98,-2.5 98,-3.3 -2,-0.4 4,-0.2 -0.999 360.0 360.0-137.9 134.4 17.3 18.1 29.8 99 99 A F 0 0 52 2,-1.8 95,-0.2 -2,-0.4 96,-0.1 -0.847 360.0 360.0-153.5 360.0 13.9 18.9 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 96 0, 0.0 -2,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 160.8 13.9 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 -0.992 360.0-162.3-118.6 128.2 17.4 13.9 28.0 103 3 B I E -C 97 0A 35 -6,-3.2 -6,-2.6 -2,-0.4 2,-0.1 -0.951 6.5-152.6-112.5 117.8 18.0 14.9 24.3 104 4 B T - 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