==== 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 2QI4 . 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) . 9671.0 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 . 25 12.6 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 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 74 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.1 27.8 22.1 34.7 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.929 360.0-161.9 -99.9 129.6 24.0 22.5 34.5 3 3 A I E -A 197 0A 33 194,-3.4 194,-2.7 -2,-0.5 2,-0.1 -0.960 2.4-154.1-119.7 121.4 23.0 25.7 32.6 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.348 14.5-132.4 -85.1 173.6 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 0.186 76.1 102.1-124.6 16.7 18.1 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 0.767 96.1 35.7 -68.2 -24.0 16.7 32.6 31.7 7 7 A K S S- 0 0 66 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.868 110.1 -82.4-119.9 160.0 19.9 34.2 30.3 8 8 A R - 0 0 132 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.389 44.0-119.6 -57.8 132.0 21.8 33.5 27.1 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.443 50.4 165.8 -76.5 71.1 24.1 30.4 27.6 10 10 A L E +D 23 0B 69 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.715 9.4 179.3 -88.0 135.5 27.3 32.3 26.9 11 11 A V E -D 22 0B 13 11,-2.8 11,-2.5 -2,-0.4 2,-0.5 -0.931 31.7-107.2-132.4 157.1 30.5 30.6 27.9 12 12 A T E -D 21 0B 84 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.748 37.4-170.7 -82.4 130.8 34.2 31.4 27.6 13 13 A I E -DE 20 66B 0 7,-2.9 7,-2.1 -2,-0.5 2,-0.5 -0.856 15.7-142.6-115.3 155.1 36.0 29.4 25.0 14 14 A R E +DE 19 65B 144 51,-2.0 51,-2.2 -2,-0.3 2,-0.4 -0.990 27.6 162.7-117.1 123.0 39.8 29.1 24.3 15 15 A I E > S-D 18 0B 2 3,-2.4 3,-1.4 -2,-0.5 49,-0.1 -0.964 72.1 -10.2-143.2 119.4 40.9 28.9 20.7 16 16 A G T 3 S- 0 0 65 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.835 127.2 -58.0 62.3 33.6 44.5 29.5 19.6 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.580 114.9 119.1 73.3 8.9 45.4 30.9 23.0 18 18 A Q E < -D 15 0B 116 -3,-1.4 -3,-2.4 2,-0.0 2,-0.5 -0.887 58.9-138.9-109.1 137.0 42.6 33.5 22.7 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.847 30.1 167.9 -94.6 129.3 39.7 33.8 25.0 20 20 A K E -D 13 0B 57 -7,-2.1 -7,-2.9 -2,-0.5 2,-0.4 -0.913 34.4-119.9-133.0 160.1 36.3 34.5 23.4 21 21 A E E +D 12 0B 120 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.880 36.9 176.7 -99.5 133.7 32.7 34.5 24.5 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.974 27.4-119.9-141.4 153.3 30.4 32.1 22.5 23 23 A L E -Df 10 84B 10 60,-2.5 62,-3.1 -2,-0.3 2,-0.7 -0.801 20.9-128.8 -98.5 127.0 26.8 31.0 22.7 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.659 35.9-173.9 -74.6 113.6 25.8 27.4 23.2 25 25 A D > + 0 0 17 60,-2.8 3,-1.9 -2,-0.7 62,-0.3 -0.822 24.3 178.6-126.5 90.9 23.4 27.0 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.735 84.8 61.4 -66.5 -21.4 21.5 23.8 20.0 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.435 89.5 86.7 -82.3 -0.1 19.7 25.1 16.9 28 28 A A < - 0 0 13 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.894 57.0-166.2-104.1 124.3 23.0 25.4 15.1 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.853 77.5 43.9 -66.9 -37.0 24.4 22.4 13.2 30 30 A D S S- 0 0 50 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.700 83.1-116.6-113.0 158.5 27.8 24.1 12.9 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.3 2,-0.5 -0.869 37.8-174.2 -93.5 123.2 30.1 26.1 15.0 32 32 A V E -gH 76 84B 1 52,-1.6 52,-2.9 -2,-0.6 2,-0.3 -0.980 5.1-170.6-129.9 121.1 30.4 29.6 13.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.5 -2,-0.5 47,-0.2 -0.840 27.7-106.3-111.9 147.5 32.8 32.3 14.8 34 34 A E - 0 0 91 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.148 68.4 -52.4 -61.1 164.4 33.0 36.0 13.9 35 35 A E S S+ 0 0 120 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.105 80.9 139.0 -46.8 127.4 35.9 37.2 11.7 36 36 A M - 0 0 21 -3,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.963 52.1 -99.7-160.4 164.4 39.2 36.0 13.1 37 37 A N + 0 0 148 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.833 37.7 173.5 -93.5 131.2 42.6 34.6 12.0 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.984 30.4-111.5-130.6 147.4 43.2 30.8 12.3 39 39 A P + 0 0 108 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.379 68.3 22.6 -77.3 154.9 46.2 28.9 11.0 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.248 94.6 -25.4 97.0-176.1 46.2 26.4 8.1 41 41 A K - 0 0 96 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.402 54.6-175.4 -73.8 145.6 44.2 25.5 5.1 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.918 16.3-136.9-134.9 165.0 40.5 26.4 4.8 43 43 A K E -I 58 0B 41 15,-1.6 15,-2.9 -2,-0.3 2,-0.2 -0.977 25.9-112.9-122.3 135.6 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 -0.501 46.1 172.6 -62.8 136.1 35.2 28.2 1.1 45 45 A K E -I 56 0B 74 11,-2.4 11,-3.0 -2,-0.2 2,-0.4 -0.957 25.2-142.3-142.6 154.4 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 -0.985 18.8-177.0-119.9 138.6 28.2 28.5 2.3 47 47 A I E -I 54 0B 14 7,-2.0 7,-2.5 -2,-0.4 2,-0.4 -0.958 15.7-136.0-131.5 154.4 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 -0.881 24.5 164.7-114.4 139.0 22.1 29.1 5.7 49 49 A G E > -I 52 0B 24 3,-2.8 3,-0.9 -2,-0.4 102,-0.1 -0.520 59.0 -64.1-129.3-160.4 20.4 30.7 8.7 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.809 132.0 41.4 -63.8 -31.5 17.1 32.5 9.5 51 51 A G T 3 S- 0 0 24 99,-2.1 2,-0.3 1,-0.3 -1,-0.2 0.402 121.6 -87.1 -99.5 0.8 18.0 35.5 7.2 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-2.8 98,-0.6 -1,-0.3 -0.887 63.7 -31.4 126.3-158.6 19.5 33.6 4.2 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.724 45.3-174.4-106.6 148.1 22.9 32.3 3.2 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.0 -2,-0.3 2,-0.4 -0.913 27.1-113.4-131.0 161.8 26.4 33.6 3.9 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.824 38.9 175.2 -93.5 134.9 29.9 32.7 2.9 56 56 A V E -I 45 0B 7 -11,-3.0 -11,-2.4 -2,-0.4 2,-0.5 -0.869 32.2-117.6-131.9 164.1 32.3 31.3 5.5 57 57 A R E -IJ 44 77B 44 20,-2.6 20,-2.5 -2,-0.3 2,-0.6 -0.939 29.1-142.3-102.7 127.2 35.8 29.8 5.8 58 58 A Q E -IJ 43 76B 45 -15,-2.9 -15,-1.6 -2,-0.5 2,-0.5 -0.833 17.5-175.1 -97.4 115.4 35.8 26.2 6.9 59 59 A Y E - J 0 75B 8 16,-2.9 16,-2.8 -2,-0.6 3,-0.3 -0.936 12.7-152.6-107.3 127.1 38.7 25.2 9.2 60 60 A D E + 0 0 83 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.677 65.8 14.0-101.4 151.8 38.9 21.5 10.1 61 61 A Q E S+ 0 0 139 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.872 77.5 162.1 59.7 44.5 40.4 19.8 13.2 62 62 A I E - J 0 73B 20 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.845 35.7-130.6 -97.8 123.4 40.6 22.9 15.3 63 63 A P E + J 0 72B 84 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.559 30.3 173.7 -70.0 133.3 41.0 22.5 19.1 64 64 A I E - J 0 71B 3 7,-2.4 7,-2.5 -2,-0.3 2,-0.7 -0.989 23.5-148.1-136.2 133.9 38.6 24.6 21.2 65 65 A E E -EJ 14 70B 73 -51,-2.2 -51,-2.0 -2,-0.4 2,-0.7 -0.914 17.2-164.7-100.9 116.4 38.2 24.3 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.4 -2,-0.7 -53,-0.2 -0.899 71.2 -29.0-108.4 109.0 34.6 25.1 25.9 67 67 A C T 3 S- 0 0 58 -55,-2.1 -1,-0.2 -2,-0.7 -54,-0.1 0.861 128.9 -45.7 55.3 37.7 34.0 25.9 29.5 68 68 A G T 3 S+ 0 0 50 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.376 116.5 115.1 87.0 -3.9 37.0 23.6 30.4 69 69 A H E < - 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0 0 7 -2,-2.2 -45,-0.1 -47,-0.2 3,-0.1 -0.583 54.7-124.6 -70.5 143.7 27.6 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 0.768 91.0 3.6 -62.7 -25.3 25.9 37.9 14.3 82 82 A V S S- 0 0 63 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.982 90.9 -86.0-153.4 156.3 27.6 36.2 17.3 83 83 A N - 0 0 16 -62,-0.3 -60,-2.5 -2,-0.3 2,-0.4 -0.506 52.3-169.5 -62.9 127.0 30.1 33.5 18.1 84 84 A I E -fH 23 32B 7 -52,-2.9 -52,-1.6 -2,-0.2 2,-0.7 -0.983 23.2-149.5-128.2 135.7 28.1 30.2 18.3 85 85 A I E -f 24 0B 0 -62,-3.1 -60,-2.8 -2,-0.4 -57,-0.2 -0.925 30.4-165.5 -97.2 115.6 29.0 26.7 19.4 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.4 -62,-0.2 3,-1.5 -0.272 36.6 -82.2 -98.5-176.1 26.9 24.3 17.4 87 87 A R H 3> S+ 0 0 29 -59,-3.1 4,-2.2 -62,-0.3 5,-0.3 0.767 117.0 70.1 -61.3 -30.1 26.0 20.6 17.6 88 88 A N H 34 S+ 0 0 43 -59,-1.3 4,-0.4 1,-0.2 -1,-0.3 0.860 116.1 25.1 -57.3 -35.6 29.2 19.4 16.0 89 89 A L H <> S+ 0 0 0 -3,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.736 113.6 66.0 -98.5 -30.4 31.1 20.5 19.1 90 90 A L H <>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 4,-0.2 0.897 102.9 50.3 -56.5 -40.3 28.3 20.3 21.7 91 91 A T T ><5S+ 0 0 31 -4,-2.2 3,-1.3 14,-0.2 -1,-0.2 0.888 105.5 56.9 -63.9 -38.4 28.2 16.5 21.1 92 92 A Q T 345S+ 0 0 94 -4,-0.4 -2,-0.2 -5,-0.3 -1,-0.2 0.884 108.3 45.9 -63.1 -38.0 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 0.386 118.6-111.1 -87.2 4.6 31.8 17.9 25.1 94 94 A G T < 5 + 0 0 47 -3,-1.3 2,-0.3 -4,-0.2 -3,-0.2 0.765 56.3 167.8 76.6 28.3 28.8 15.6 26.0 95 95 A C < + 0 0 2 -5,-2.7 10,-0.5 -6,-0.2 2,-0.3 -0.570 5.3 172.2 -79.6 131.4 26.2 18.4 26.1 96 96 A T E -B 198 0A 15 102,-2.2 102,-2.1 -2,-0.3 2,-0.4 -0.934 32.4-117.4-133.3 159.5 22.5 17.4 26.2 97 97 A L E -BC 197 103A 0 6,-2.6 6,-3.1 -2,-0.3 2,-0.4 -0.828 34.6-175.1 -94.1 138.5 19.2 19.0 26.7 98 98 A N E BC 196 102A 30 98,-2.4 98,-3.0 -2,-0.4 4,-0.2 -0.999 360.0 360.0-139.0 134.5 17.2 18.0 29.8 99 99 A F 0 0 51 2,-1.8 95,-0.2 -2,-0.4 96,-0.1 -0.845 360.0 360.0-151.1 360.0 13.8 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 97 0, 0.0 -2,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 171.8 13.8 13.5 29.3 102 2 B Q E -C 98 0A 128 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.983 360.0-164.5-120.2 128.6 17.3 13.8 27.9 103 3 B I E -C 97 0A 36 -6,-3.1 -6,-2.6 -2,-0.4 2,-0.1 -0.949 7.4-153.3-115.6 117.5 18.0 14.8 24.3 104 4 B T - 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