==== 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 3KFR . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.D.STOUT . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10269.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 14 7.1 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 4 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 . 2 3 2 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 81 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.6 -21.1 -13.4 -6.7 2 2 A Q E -A 198 0A 137 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.979 360.0-162.7-119.5 111.7 -19.4 -12.8 -10.1 3 3 A I E -A 197 0A 36 194,-3.1 194,-2.3 -2,-0.5 2,-0.1 -0.862 7.4-152.3-110.3 119.0 -20.4 -9.3 -11.0 4 4 A T - 0 0 78 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.341 16.7-130.7 -79.5 172.3 -20.2 -7.9 -14.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.085 70.1 113.2-122.2 22.9 -19.7 -4.2 -15.1 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.849 92.1 23.1 -65.5 -33.1 -22.3 -3.2 -17.7 7 7 A K S S- 0 0 151 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.755 113.3 -68.8-120.8 172.3 -24.0 -1.1 -15.0 8 8 A R - 0 0 104 -2,-0.2 2,-2.3 1,-0.1 119,-0.1 -0.387 49.6-118.1 -62.1 138.2 -22.5 0.3 -11.8 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.425 50.1 166.6 -81.2 70.0 -21.6 -2.5 -9.3 10 10 A L E +D 23 0B 62 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.674 8.2 177.9 -83.8 136.7 -24.1 -1.3 -6.6 11 11 A V E -D 22 0B 16 11,-2.7 11,-2.4 -2,-0.3 2,-0.3 -0.924 33.8 -94.7-134.6 162.2 -24.7 -3.8 -3.8 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.579 41.8-177.2 -73.7 135.2 -26.7 -3.9 -0.6 13 13 A I E -DE 20 66B 2 7,-2.5 7,-2.7 -2,-0.3 2,-0.4 -0.921 14.9-148.6-127.2 160.0 -24.9 -2.9 2.6 14 14 A K E +DE 19 65B 90 51,-2.2 51,-2.2 -2,-0.3 2,-0.4 -0.997 20.2 166.8-131.7 126.6 -26.0 -2.8 6.2 15 15 A I E > S-D 18 0B 3 3,-2.3 3,-1.5 -2,-0.4 49,-0.1 -0.982 71.3 -15.7-141.3 124.8 -24.6 -0.4 8.8 16 16 A G T 3 S- 0 0 70 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.850 127.6 -50.0 48.7 46.5 -26.2 0.2 12.2 17 17 A G T 3 S+ 0 0 77 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.653 115.1 116.2 69.9 16.7 -29.5 -1.4 11.3 18 18 A Q E < -D 15 0B 83 -3,-1.5 -3,-2.3 2,-0.0 2,-0.4 -0.974 57.6-144.8-119.4 124.5 -29.8 0.6 8.1 19 19 A L E +D 14 0B 124 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.744 32.4 160.1 -81.5 131.6 -29.9 -1.0 4.7 20 20 A K E -D 13 0B 32 -7,-2.7 -7,-2.5 -2,-0.4 2,-0.4 -0.765 33.9-121.1-133.5 178.9 -28.1 1.1 2.1 21 21 A E E +D 12 0B 119 -9,-0.2 62,-0.4 -2,-0.2 2,-0.3 -0.983 29.6 178.8-128.7 148.9 -26.6 0.5 -1.3 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.5 -0.981 29.6-107.3-149.4 156.3 -23.0 1.2 -2.3 23 23 A L E -Df 10 84B 4 60,-3.1 62,-3.1 -2,-0.3 2,-0.8 -0.727 24.5-132.1 -92.8 125.0 -20.6 1.0 -5.2 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.7 -2,-0.5 62,-0.2 -0.683 37.1-171.4 -75.2 108.6 -17.9 -1.7 -5.1 25 25 A D > + 0 0 14 60,-2.8 3,-1.6 -2,-0.8 62,-0.3 -0.839 30.1 178.5-123.0 99.2 -15.1 0.5 -6.1 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.661 86.5 60.8 -72.1 -13.7 -11.7 -0.8 -7.0 27 27 A G T 3 S+ 0 0 25 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.333 89.2 86.7 -92.5 7.2 -10.5 2.8 -7.7 28 28 A A < - 0 0 16 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.928 55.4-167.4-111.3 124.6 -11.2 3.9 -4.2 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.872 79.3 34.7 -67.6 -37.7 -8.5 3.5 -1.5 30 30 A D S S- 0 0 51 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.683 84.3-109.8-122.0 164.3 -11.1 4.3 1.2 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.845 34.7-173.2-100.0 128.8 -14.8 3.8 1.9 32 32 A V E -gH 76 84B 7 52,-1.7 52,-3.1 -2,-0.4 2,-0.3 -0.987 6.4-177.0-131.9 124.4 -16.9 6.9 1.7 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.2 -2,-0.4 3,-0.1 -0.831 30.0-133.5-114.4 155.5 -20.6 7.3 2.6 34 34 A E S S- 0 0 101 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.779 83.8 -19.5 -74.7 -31.3 -22.8 10.4 2.3 35 35 A E + 0 0 85 41,-0.1 -1,-0.3 42,-0.0 2,-0.3 -0.975 57.8 155.7-162.8 161.1 -24.1 9.9 5.8 36 36 A M - 0 0 23 -2,-0.3 -20,-0.0 -3,-0.1 41,-0.0 -0.866 48.0-110.4-158.1-164.9 -24.7 7.7 8.7 37 37 A N + 0 0 140 -2,-0.3 3,-0.2 -21,-0.0 -2,-0.0 -0.302 48.7 179.8-123.8 47.7 -25.2 8.1 12.4 38 38 A L - 0 0 11 1,-0.2 2,-0.5 2,-0.1 -2,-0.1 -0.230 50.0 -72.5 -55.8 133.1 -21.8 6.6 13.2 39 39 A P S S- 0 0 116 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.033 74.7 -86.8 -40.8 79.4 -21.1 6.5 17.0 40 40 A G S S+ 0 0 60 -2,-0.5 -2,-0.1 -3,-0.2 0, 0.0 -0.405 95.6 66.2 72.0-103.5 -20.4 10.2 17.8 41 41 A R + 0 0 236 -2,-0.7 2,-0.3 1,-0.0 0, 0.0 -0.174 51.7 178.8 -70.3 148.6 -16.8 11.3 17.4 42 42 A W - 0 0 113 17,-0.1 17,-0.2 0, 0.0 15,-0.0 -0.937 21.4-134.2-141.3 163.2 -14.9 11.6 14.1 43 43 A K E -I 58 0B 100 15,-1.9 15,-3.3 -2,-0.3 2,-0.1 -0.937 30.8-112.5-116.8 138.8 -11.4 12.8 13.0 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.442 39.2 175.3 -73.1 150.7 -10.9 15.0 9.9 45 45 A K E -I 56 0B 65 11,-1.9 11,-3.0 -2,-0.1 2,-0.4 -0.991 24.3-131.7-151.5 146.0 -9.2 13.6 6.9 46 46 A M E +I 55 0B 109 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.857 24.2 179.1 -99.3 139.8 -8.4 14.8 3.4 47 47 A I E -I 54 0B 20 7,-2.4 7,-2.7 -2,-0.4 2,-0.3 -0.944 11.6-147.8-132.1 158.0 -9.2 12.7 0.3 48 48 A G E +I 53 0B 47 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.878 18.4 163.1-123.9 156.7 -8.6 13.4 -3.4 49 49 A G E > -I 52 0B 24 3,-2.4 3,-0.9 -2,-0.3 102,-0.1 -0.801 58.6 -62.8-149.6-164.0 -10.3 12.6 -6.6 50 50 A I T 3 S+ 0 0 30 -2,-0.2 101,-0.1 1,-0.2 103,-0.1 0.856 129.0 43.2 -59.8 -35.0 -10.4 13.7 -10.2 51 51 A G T 3 S- 0 0 29 99,-1.7 2,-0.3 101,-0.3 -1,-0.2 0.547 121.6 -82.2 -90.5 -10.0 -11.7 17.2 -9.4 52 52 A G E < -I 49 0B 23 -3,-0.9 -3,-2.4 98,-0.6 2,-0.3 -0.973 63.5 -38.4 139.4-155.6 -9.6 18.1 -6.4 53 53 A F E -I 48 0B 161 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.822 42.4-169.7-118.9 147.3 -9.6 17.5 -2.7 54 54 A I E -I 47 0B 23 -7,-2.7 -7,-2.4 -2,-0.3 2,-0.4 -0.968 22.7-122.7-135.5 146.9 -12.3 17.3 -0.1 55 55 A K E -I 46 0B 139 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.747 35.8-178.5 -86.9 136.8 -12.4 17.1 3.7 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-1.9 -2,-0.4 2,-0.6 -0.842 30.3-110.3-132.1 170.6 -14.2 14.1 5.1 57 57 A R E -IJ 44 77B 126 20,-2.8 20,-2.4 -2,-0.3 2,-0.5 -0.913 32.1-148.1-108.1 116.8 -15.1 12.8 8.5 58 58 A Q E -IJ 43 76B 26 -15,-3.3 -15,-1.9 -2,-0.6 2,-0.4 -0.775 15.9-178.4 -94.4 126.2 -13.2 9.6 9.5 59 59 A Y E - J 0 75B 27 16,-2.5 16,-2.7 -2,-0.5 3,-0.3 -0.981 13.0-152.5-119.7 130.6 -14.8 6.9 11.7 60 60 A D E + 0 0 86 -2,-0.4 14,-0.2 14,-0.2 13,-0.0 -0.597 66.8 21.7-100.0 161.2 -12.8 3.8 12.7 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.842 75.3 169.2 58.7 41.2 -13.8 0.3 13.6 62 62 A I E - J 0 73B 14 11,-2.6 11,-2.0 -3,-0.3 2,-0.5 -0.725 30.2-136.2 -90.1 130.7 -17.2 0.5 11.8 63 63 A L E + J 0 72B 115 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.735 32.9 169.8 -86.6 126.7 -19.1 -2.8 11.4 64 64 A I E - J 0 71B 2 7,-2.5 7,-2.8 -2,-0.5 2,-0.5 -0.985 27.1-148.1-138.9 144.8 -20.5 -3.2 8.0 65 65 A E E -EJ 14 70B 66 -51,-2.2 -51,-2.2 -2,-0.4 2,-0.5 -0.980 11.4-169.6-113.7 130.4 -22.1 -6.0 6.0 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.0 -2,-0.5 -53,-0.2 -0.958 79.8 -23.4-121.8 107.4 -21.6 -6.1 2.3 67 67 A C T 3 S- 0 0 51 -55,-2.2 -1,-0.1 -2,-0.5 -54,-0.1 0.882 128.2 -52.3 54.2 38.8 -23.9 -8.6 0.6 68 68 A G T 3 S+ 0 0 58 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.369 112.1 126.3 79.3 -4.5 -24.1 -10.4 3.9 69 69 A H E < - 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