==== 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 27-OCT-09 3KFP . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.D.STOUT . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 58 58.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 31.3 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 . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 12 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 0 0 1 1 1 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 0 0 0 0 1 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 0 129 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.5 -12.5 -38.1 11.3 2 2 A Q - 0 0 176 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.938 360.0-162.9-100.1 120.4 -14.1 -36.4 14.3 3 3 A I - 0 0 77 -2,-0.6 2,-0.2 6,-0.0 0, 0.0 -0.860 4.5-146.2-108.3 137.5 -11.7 -33.9 15.9 4 4 A T - 0 0 91 -2,-0.4 3,-0.4 4,-0.1 0, 0.0 -0.589 11.5-132.9-101.9 167.1 -12.1 -32.5 19.5 5 5 A L S S+ 0 0 118 -2,-0.2 -1,-0.1 1,-0.2 -2,-0.0 0.306 75.0 102.9-111.1 9.8 -11.2 -29.1 20.7 6 6 A W S S+ 0 0 239 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.805 96.3 33.0 -55.3 -31.2 -9.3 -29.6 23.9 7 7 A K S S- 0 0 165 -3,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.894 112.2 -80.4-123.6 152.7 -6.3 -28.9 21.8 8 8 A R - 0 0 192 -2,-0.3 2,-2.2 1,-0.1 -4,-0.1 -0.232 49.9-112.9 -48.9 139.4 -6.0 -26.6 18.8 9 9 A P + 0 0 27 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.303 54.0 163.1 -85.4 63.3 -7.3 -28.4 15.7 10 10 A L E +A 23 0A 88 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.609 9.4 175.7 -84.2 130.6 -4.0 -28.8 13.9 11 11 A V E -A 22 0A 14 11,-3.1 11,-2.5 -2,-0.4 2,-0.4 -0.869 34.8 -95.2-129.2 162.7 -3.9 -31.3 11.1 12 12 A T E -A 21 0A 73 -2,-0.3 55,-3.0 9,-0.2 2,-0.3 -0.681 41.1-175.9 -76.2 130.7 -1.3 -32.4 8.4 13 13 A I E -AB 20 66A 1 7,-3.1 7,-2.7 -2,-0.4 2,-0.4 -0.880 15.5-152.0-120.8 156.4 -1.6 -30.8 5.0 14 14 A K E +AB 19 65A 98 51,-2.4 51,-3.0 -2,-0.3 2,-0.3 -0.991 26.3 158.0-127.4 125.0 0.3 -31.4 1.8 15 15 A I E > -AB 18 64A 2 3,-2.4 3,-2.5 -2,-0.4 49,-0.1 -0.990 64.4 -0.8-146.9 141.1 0.8 -28.5 -0.7 16 16 A G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.834 129.4 -58.7 49.3 36.1 3.2 -27.8 -3.5 17 17 A G T 3 S+ 0 0 62 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.443 115.1 114.5 77.6 3.0 4.9 -31.0 -2.6 18 18 A Q E < -A 15 0A 88 -3,-2.5 -3,-2.4 0, 0.0 2,-0.5 -0.804 62.2-131.7-112.4 147.1 5.6 -29.9 1.0 19 19 A L E +A 14 0A 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.831 36.9 160.7 -95.7 133.6 4.2 -31.2 4.2 20 20 A K E -A 13 0A 35 -7,-2.7 -7,-3.1 -2,-0.5 2,-0.4 -0.879 36.5-119.7-141.1 167.9 2.9 -28.7 6.7 21 21 A E E +A 12 0A 119 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.929 33.6 178.9-110.8 145.6 0.6 -28.4 9.7 22 22 A A E -A 11 0A 0 -11,-2.5 -11,-3.1 -2,-0.4 2,-0.5 -0.987 29.4-113.8-146.5 152.9 -2.5 -26.2 9.5 23 23 A L E -Ac 10 84A 29 60,-3.0 62,-3.3 -2,-0.3 2,-0.9 -0.771 22.8-133.4 -90.6 125.4 -5.4 -25.1 11.8 24 24 A L E - c 0 85A 24 -15,-2.4 2,-0.7 -2,-0.5 62,-0.1 -0.702 37.5-170.4 -76.4 104.8 -8.9 -26.3 10.7 25 25 A D > + 0 0 47 60,-2.5 3,-2.0 -2,-0.9 62,-0.3 -0.800 31.7 179.4-119.0 94.1 -10.4 -22.9 11.3 26 26 A T T 3 S+ 0 0 76 -2,-0.7 -1,-0.1 1,-0.3 61,-0.1 0.681 87.7 64.2 -65.8 -16.6 -14.2 -22.4 11.2 27 27 A G T 3 S+ 0 0 67 59,-0.0 2,-0.6 1,-0.0 -1,-0.3 0.331 88.0 86.9 -84.0 3.2 -13.6 -18.7 11.9 28 28 A A < - 0 0 14 -3,-2.0 59,-3.2 57,-0.2 60,-0.3 -0.934 52.6-171.0-112.7 115.6 -11.7 -18.3 8.6 29 29 A D S S+ 0 0 100 -2,-0.6 59,-1.3 57,-0.2 2,-0.2 0.902 80.8 37.7 -61.8 -37.7 -13.6 -17.4 5.4 30 30 A D S S- 0 0 45 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.657 83.1-114.2-117.5 162.6 -10.3 -18.1 3.6 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.844 36.5-176.6-100.6 126.9 -7.3 -20.4 3.6 32 32 A V E -dE 76 84A 8 52,-1.7 52,-3.3 -2,-0.5 2,-0.3 -0.977 2.4-173.5-134.0 127.3 -4.1 -18.6 4.5 33 33 A L E -d 77 0A 0 43,-3.4 45,-1.9 -2,-0.4 47,-0.3 -0.846 30.9 -95.6-118.5 153.2 -0.6 -20.0 4.6 34 34 A E S S- 0 0 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.102 72.5 -57.0 -48.7 156.1 2.9 -18.9 5.7 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.094 76.0 146.0 -42.4 129.0 5.2 -17.5 2.9 36 36 A M - 0 0 13 -3,-0.1 2,-0.3 2,-0.0 -3,-0.1 -0.942 49.4-109.3-170.2 142.8 5.7 -20.1 0.0 37 37 A N - 0 0 142 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.596 40.7-179.1 -76.8 136.5 6.3 -20.2 -3.8 38 38 A L - 0 0 3 -2,-0.3 -2,-0.0 2,-0.2 39,-0.0 -0.991 42.9 -59.6-141.1 151.6 3.3 -21.6 -5.6 39 39 A P S S- 0 0 99 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 0.124 81.4 -74.5 -37.2 109.3 2.6 -22.2 -9.3 40 40 A G S S+ 0 0 69 19,-0.1 2,-0.3 1,-0.0 -2,-0.2 -0.154 94.6 64.4 54.9-101.8 2.9 -19.0 -11.2 41 41 A R + 0 0 221 -2,-0.3 19,-0.5 19,-0.1 2,-0.2 -0.487 43.3 154.6-102.8 130.8 0.1 -16.5 -10.9 42 42 A W - 0 0 135 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.795 23.6-147.7-129.7 167.7 -1.5 -14.3 -8.2 43 43 A K E -F 58 0A 114 15,-1.3 15,-2.8 -2,-0.2 13,-0.0 -0.970 39.0 -96.6-131.5 152.2 -3.5 -11.1 -7.5 44 44 A P E +F 57 0A 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.283 47.6 169.7 -66.5 149.3 -3.2 -8.9 -4.5 45 45 A K E -F 56 0A 75 11,-2.0 11,-3.5 2,-0.0 2,-0.4 -0.986 21.9-146.5-152.4 157.0 -5.6 -9.4 -1.6 46 46 A M E -F 55 0A 91 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.958 12.0-173.8-124.2 148.9 -6.1 -8.2 2.0 47 47 A I E -F 54 0A 34 7,-2.0 7,-2.3 -2,-0.4 2,-0.3 -0.988 7.3-159.8-133.1 146.6 -7.6 -10.1 4.9 48 48 A G E +F 53 0A 44 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.885 21.5 139.0-122.0 162.2 -8.4 -8.9 8.4 49 49 A G E > -F 52 0A 54 3,-2.5 3,-2.9 -2,-0.3 2,-0.3 -0.804 64.7 -5.1-158.4-145.8 -9.0 -10.3 11.8 50 50 A I T 3 S+ 0 0 190 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 -0.350 135.0 19.4 -55.6 113.2 -8.2 -9.5 15.5 51 51 A G T 3 S- 0 0 89 -2,-0.3 2,-0.3 -3,-0.0 -1,-0.3 0.367 120.3 -89.0 105.0 -6.6 -5.8 -6.6 15.2 52 52 A G E < -F 49 0A 36 -3,-2.9 -3,-2.5 2,-0.0 2,-0.2 -0.812 67.9 -15.0 106.9-145.9 -6.7 -5.4 11.7 53 53 A F E -F 48 0A 152 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.596 34.3-168.6-112.0 156.6 -5.4 -6.3 8.2 54 54 A I E -F 47 0A 52 -7,-2.3 -7,-2.0 -2,-0.2 2,-0.4 -0.978 26.8-122.8-132.9 149.7 -2.5 -8.0 6.3 55 55 A K E +F 46 0A 168 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.784 38.1 174.1 -89.8 132.7 -1.7 -8.0 2.6 56 56 A V E -F 45 0A 7 -11,-3.5 -11,-2.0 -2,-0.4 2,-0.5 -0.846 32.4-112.7-131.9 169.8 -1.5 -11.5 1.0 57 57 A R E -FG 44 77A 52 20,-2.8 20,-1.8 -2,-0.3 2,-0.5 -0.943 28.7-142.8-108.4 126.0 -1.1 -13.0 -2.5 58 58 A Q E -FG 43 76A 24 -15,-2.8 -15,-1.3 -2,-0.5 2,-0.5 -0.764 18.0-177.1 -93.5 124.7 -4.1 -14.8 -3.9 59 59 A Y E - G 0 75A 7 16,-2.4 16,-3.2 -2,-0.5 3,-0.4 -0.982 13.8-149.1-120.8 127.1 -3.6 -18.0 -5.9 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.554 67.2 15.7 -98.5 158.6 -6.5 -19.8 -7.4 61 61 A Q E S+ 0 0 164 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.849 78.2 163.8 50.0 47.1 -7.2 -23.5 -8.2 62 62 A I E - G 0 73A 15 11,-3.2 11,-2.5 -3,-0.4 2,-0.4 -0.747 35.2-128.2 -95.6 139.2 -4.4 -24.8 -6.0 63 63 A L E + G 0 72A 104 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.750 32.8 171.5 -91.3 128.2 -4.4 -28.5 -5.0 64 64 A I E -BG 15 71A 0 7,-2.6 7,-2.2 -2,-0.4 2,-0.5 -0.997 26.0-145.0-135.6 137.5 -4.1 -29.2 -1.3 65 65 A E E -BG 14 70A 55 -51,-3.0 -51,-2.4 -2,-0.4 2,-0.6 -0.930 15.6-166.4 -96.4 129.2 -4.4 -32.5 0.7 66 66 A I E > S-BG 13 69A 2 3,-2.8 3,-2.4 -2,-0.5 -53,-0.2 -0.940 73.4 -34.2-119.4 107.2 -5.9 -31.9 4.1 67 67 A C T 3 S- 0 0 56 -55,-3.0 -1,-0.1 -2,-0.6 -54,-0.1 0.894 128.0 -42.7 47.7 45.9 -5.5 -34.9 6.4 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.216 115.9 114.8 90.7 -13.8 -5.8 -37.3 3.3 69 69 A H E < - G 0 66A 87 -3,-2.4 -3,-2.8 1,-0.0 2,-0.2 -0.797 59.3-140.4 -99.2 120.2 -8.7 -35.4 1.7 70 70 A K E + G 0 65A 142 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.547 27.0 168.0 -79.1 140.5 -7.9 -33.7 -1.6 71 71 A A E - G 0 64A 3 -7,-2.2 -7,-2.6 -2,-0.2 2,-0.4 -0.987 22.5-151.5-145.2 154.1 -9.3 -30.2 -2.4 72 72 A I E + G 0 63A 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.997 43.1 107.4-129.5 129.4 -8.7 -27.6 -5.1 73 73 A G E - G 0 62A 12 -11,-2.5 -11,-3.2 -2,-0.4 2,-0.3 -0.944 65.1 -41.3-175.2-170.9 -9.3 -24.0 -4.3 74 74 A T E - 0 0 45 -2,-0.3 2,-0.5 -13,-0.2 -43,-0.4 -0.618 47.2-170.7 -82.4 134.4 -8.1 -20.6 -3.6 75 75 A V E - G 0 59A 0 -16,-3.2 -16,-2.4 -2,-0.3 2,-0.3 -0.994 8.3-152.0-129.2 128.5 -5.1 -20.3 -1.3 76 76 A L E -dG 32 58A 2 -45,-2.6 -43,-3.4 -2,-0.5 2,-0.4 -0.782 7.4-163.9 -95.3 145.0 -3.7 -17.1 0.2 77 77 A V E +dG 33 57A 0 -20,-1.8 -20,-2.8 -2,-0.3 -43,-0.2 -0.993 34.4 101.5-130.6 133.5 -0.0 -16.6 1.1 78 78 A G S S- 0 0 2 -45,-1.9 2,-1.5 -2,-0.4 -43,-0.3 -0.949 78.0 -34.8 177.9-170.7 1.2 -13.9 3.3 79 79 A P S S+ 0 0 90 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.222 73.9 140.8 -76.1 43.7 2.5 -12.9 6.8 80 80 A T - 0 0 15 -2,-1.5 -45,-0.2 -47,-0.3 -2,-0.1 -0.658 48.5-143.4 -74.7 143.2 0.2 -15.2 8.9 81 81 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.572 84.1 34.5 -83.8 -10.2 1.8 -16.8 12.0 82 82 A V S S- 0 0 54 -50,-0.1 2,-0.4 -59,-0.0 -60,-0.1 -0.995 88.2-110.3-142.7 142.7 -0.1 -20.1 11.6 83 83 A N - 0 0 10 -62,-0.4 -60,-3.0 -2,-0.3 2,-0.4 -0.599 40.2-161.9 -72.7 130.1 -1.3 -22.0 8.6 84 84 A I E -cE 23 32A 23 -52,-3.3 -52,-1.7 -2,-0.4 2,-0.8 -0.949 18.4-157.4-125.7 131.3 -5.0 -21.7 8.4 85 85 A I E -c 24 0A 0 -62,-3.3 -60,-2.5 -2,-0.4 -57,-0.2 -0.909 28.6-165.2-103.2 109.6 -7.5 -23.9 6.5 86 86 A G >> - 0 0 0 -2,-0.8 4,-2.1 -62,-0.1 3,-1.3 -0.259 37.3 -83.6 -91.2-177.2 -10.7 -21.8 6.1 87 87 A R H 3> S+ 0 0 113 -59,-3.2 4,-2.3 -62,-0.3 5,-0.3 0.790 117.0 73.6 -61.5 -26.5 -14.3 -22.5 5.1 88 88 A N H 34 S+ 0 0 41 -59,-1.3 4,-0.5 -60,-0.3 -1,-0.3 0.883 115.3 21.2 -49.5 -43.0 -13.4 -22.4 1.4 89 89 A L H <> S+ 0 0 0 -3,-1.3 4,-1.4 2,-0.2 -2,-0.2 0.706 115.5 67.2 -95.6 -29.0 -11.7 -25.7 1.6 90 90 A L H <>S+ 0 0 7 -4,-2.1 5,-2.8 1,-0.2 4,-0.4 0.904 101.4 51.8 -61.2 -39.3 -13.4 -27.0 4.8 91 91 A T T ><5S+ 0 0 98 -4,-2.3 3,-1.9 1,-0.2 -1,-0.2 0.949 106.3 54.4 -57.7 -49.2 -16.7 -27.2 2.8 92 92 A Q T 345S+ 0 0 97 -4,-0.5 -1,-0.2 -5,-0.3 -2,-0.2 0.740 108.5 48.0 -61.9 -28.4 -14.9 -29.2 0.0 93 93 A I T 3<5S- 0 0 37 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.437 117.4-113.3 -92.1 -2.9 -13.8 -31.8 2.5 94 94 A G T < 5 + 0 0 57 -3,-1.9 2,-0.2 -4,-0.4 -3,-0.2 0.721 53.3 171.6 82.8 21.1 -17.2 -32.1 4.0 95 95 A C < + 0 0 60 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.445 4.4 174.9 -71.1 129.9 -16.3 -30.6 7.4 96 96 A T - 0 0 95 -2,-0.2 2,-0.5 2,-0.0 -70,-0.0 -0.949 30.4-125.6-128.5 155.9 -19.1 -29.8 9.8 97 97 A L - 0 0 115 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.886 33.0-172.1 -95.9 133.3 -19.2 -28.6 13.4 98 98 A N 0 0 136 -2,-0.5 -2,-0.0 0, 0.0 0, 0.0 -0.991 360.0 360.0-131.0 131.3 -21.3 -30.9 15.7 99 99 A F 0 0 257 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.942 360.0 360.0-152.6 360.0 -22.5 -30.6 19.3