==== 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 28-OCT-09 3KFS . 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) . 10193.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 21 10.6 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 3 2 0 1 1 1 3 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 85 0, 0.0 198,-1.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.3 -21.2 13.4 7.1 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.994 360.0-160.9-118.8 119.5 -19.5 12.6 10.4 3 3 A I E -A 197 0A 34 194,-2.8 194,-2.0 -2,-0.5 2,-0.1 -0.881 5.8-152.0-114.3 117.2 -20.5 9.1 11.3 4 4 A T - 0 0 81 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.385 16.1-132.2 -81.7 169.6 -20.3 7.8 14.8 5 5 A L + 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.135 69.6 113.3-117.4 22.9 -19.8 4.1 15.3 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.772 92.1 27.0 -67.3 -24.4 -22.4 3.0 17.9 7 7 A K S S- 0 0 157 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.860 114.0 -71.5-126.9 165.9 -24.1 1.0 15.2 8 8 A R - 0 0 108 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.289 50.5-116.9 -56.1 136.7 -22.6 -0.5 12.0 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.491 50.2 167.1 -82.1 71.1 -21.7 2.3 9.5 10 10 A L E +D 23 0B 64 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.653 7.6 177.4 -86.0 133.9 -24.2 1.3 6.7 11 11 A V E -D 22 0B 15 11,-2.5 11,-2.4 -2,-0.3 2,-0.3 -0.911 34.4 -97.2-132.3 162.9 -24.8 3.8 4.0 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.658 41.8-175.9 -76.4 132.9 -26.8 3.9 0.8 13 13 A I E -DE 20 66B 3 7,-2.4 7,-2.4 -2,-0.3 2,-0.4 -0.873 17.5-144.0-120.8 163.7 -24.9 3.1 -2.4 14 14 A K E +DE 19 65B 90 51,-2.6 51,-2.2 -2,-0.3 2,-0.4 -0.996 22.7 168.7-126.5 128.4 -25.9 3.1 -6.1 15 15 A I E S- E 0 64B 1 3,-2.4 3,-0.4 -2,-0.4 49,-0.1 -0.982 72.4 -15.6-140.5 122.8 -24.4 0.4 -8.5 16 16 A G S S- 0 0 61 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.845 126.8 -53.9 52.9 44.5 -25.8 -0.1 -12.0 17 17 A G S S+ 0 0 70 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.940 115.0 112.8 50.5 49.1 -29.0 1.8 -11.2 18 18 A Q - 0 0 95 -3,-0.4 -3,-2.4 2,-0.0 2,-0.5 -0.953 62.5-135.5-139.9 132.5 -29.9 -0.3 -8.1 19 19 A L E +D 14 0B 113 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.770 33.9 167.0 -86.4 133.2 -29.8 1.2 -4.6 20 20 A K E -D 13 0B 29 -7,-2.4 -7,-2.4 -2,-0.5 2,-0.4 -0.734 31.7-118.3-130.5-176.1 -28.1 -1.0 -2.1 21 21 A E E +D 12 0B 117 -9,-0.2 62,-0.4 -2,-0.2 2,-0.3 -0.965 33.4 175.3-125.6 140.1 -26.8 -0.7 1.4 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.4 -0.999 30.2-110.8-151.2 161.0 -23.2 -1.3 2.4 23 23 A L E -Df 10 84B 5 60,-3.2 62,-3.1 -2,-0.3 2,-1.0 -0.677 22.7-134.7 -94.3 124.4 -20.7 -1.1 5.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.7 -2,-0.4 62,-0.1 -0.699 36.5-173.4 -78.4 107.5 -18.0 1.6 5.4 25 25 A D > + 0 0 17 60,-2.5 3,-1.6 -2,-1.0 62,-0.3 -0.826 29.8 179.4-122.0 97.8 -15.1 -0.7 6.4 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.656 86.4 61.5 -68.0 -14.3 -11.7 0.6 7.2 27 27 A G T 3 S+ 0 0 26 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.284 88.7 88.4 -91.0 7.1 -10.5 -2.9 7.9 28 28 A A < - 0 0 14 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.938 55.6-167.2-109.0 124.7 -11.2 -4.0 4.3 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.896 79.1 28.9 -74.0 -37.2 -8.5 -3.5 1.6 30 30 A D S S- 0 0 52 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.678 85.5-105.4-120.7 172.7 -11.1 -4.2 -1.1 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.822 35.0-171.3-104.4 133.6 -14.8 -3.8 -1.7 32 32 A V E -gH 76 84B 9 52,-1.9 52,-3.4 -2,-0.4 2,-0.3 -0.987 5.9-179.1-135.5 122.6 -16.9 -6.9 -1.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.2 -2,-0.4 47,-0.1 -0.839 30.5-131.8-119.5 156.7 -20.6 -7.3 -2.6 34 34 A E S S- 0 0 105 -2,-0.3 2,-0.3 43,-0.2 43,-0.1 0.825 78.8 -25.6 -75.5 -33.5 -22.8 -10.4 -2.4 35 35 A E + 0 0 102 42,-0.1 2,-0.2 44,-0.0 -1,-0.2 -0.944 57.0 144.3-160.7 176.4 -24.2 -10.0 -6.0 36 36 A M - 0 0 32 -2,-0.3 2,-0.1 -3,-0.1 -20,-0.1 -0.682 53.9-102.1 162.0 172.3 -25.1 -7.9 -9.0 37 37 A N + 0 0 155 -2,-0.2 3,-0.2 -21,-0.1 -2,-0.0 -0.435 49.5 178.2-105.1 53.9 -25.1 -8.3 -12.9 38 38 A L - 0 0 10 1,-0.2 2,-0.8 -2,-0.1 -2,-0.1 -0.339 57.5 -63.6 -53.6 136.8 -21.9 -6.3 -13.2 39 39 A P S S- 0 0 120 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.015 80.8 -83.7 -43.1 78.9 -21.0 -6.3 -17.0 40 40 A G S S+ 0 0 47 -2,-0.8 -2,-0.1 -3,-0.2 0, 0.0 -0.500 92.8 50.3 81.0-115.7 -20.3 -10.0 -17.9 41 41 A R - 0 0 228 -2,-0.5 2,-0.3 1,-0.0 16,-0.0 -0.182 56.7-167.2 -75.1 159.6 -17.0 -11.8 -17.3 42 42 A W - 0 0 110 17,-0.1 17,-0.2 15,-0.0 15,-0.0 -0.945 18.0-129.4-143.0 157.9 -14.9 -11.8 -14.2 43 43 A K E -I 58 0B 99 15,-2.0 15,-2.7 -2,-0.3 2,-0.1 -0.932 32.9-115.7-107.6 134.9 -11.3 -12.8 -13.0 44 44 A P E +I 57 0B 72 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.368 37.6 175.3 -70.9 151.1 -10.9 -15.1 -9.9 45 45 A K E -I 56 0B 68 11,-1.8 11,-3.3 -2,-0.1 2,-0.4 -0.983 24.4-130.3-150.9 148.3 -9.2 -13.7 -6.8 46 46 A M E +I 55 0B 108 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.836 24.3 179.9 -98.3 141.2 -8.5 -14.9 -3.3 47 47 A I E -I 54 0B 19 7,-2.3 7,-2.8 -2,-0.4 2,-0.3 -0.974 10.8-150.4-133.2 155.6 -9.3 -12.9 -0.2 48 48 A G E +I 53 0B 45 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.889 18.6 161.6-121.3 156.1 -8.8 -13.6 3.5 49 49 A G E > -I 52 0B 26 3,-2.5 3,-0.6 -2,-0.3 100,-0.1 -0.752 61.3 -59.9-145.5-162.6 -10.5 -12.6 6.7 50 50 A I T 3 S+ 0 0 30 -2,-0.2 101,-0.2 1,-0.2 103,-0.1 0.860 129.7 46.3 -53.1 -43.4 -10.6 -13.9 10.2 51 51 A G T 3 S- 0 0 29 99,-1.6 2,-0.3 101,-0.4 100,-0.3 0.637 120.5 -91.4 -79.8 -16.8 -12.0 -17.5 9.4 52 52 A G E < -I 49 0B 21 98,-0.8 -3,-2.5 -3,-0.6 2,-0.3 -0.993 62.8 -29.9 141.3-143.0 -9.6 -18.2 6.5 53 53 A F E -I 48 0B 163 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.835 42.3-173.9-122.6 149.4 -9.7 -17.6 2.8 54 54 A I E -I 47 0B 28 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.4 -0.972 26.3-117.4-137.6 150.6 -12.4 -17.5 0.1 55 55 A K E -I 46 0B 131 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.730 36.6-177.6 -87.6 136.5 -12.5 -17.3 -3.7 56 56 A V E -I 45 0B 3 -11,-3.3 -11,-1.8 -2,-0.4 2,-0.5 -0.833 29.4-113.8-128.0 163.5 -14.2 -14.2 -5.2 57 57 A R E -IJ 44 77B 122 20,-2.9 20,-2.5 -2,-0.3 2,-0.5 -0.919 30.9-150.1 -97.4 125.8 -15.1 -12.7 -8.6 58 58 A Q E -IJ 43 76B 27 -15,-2.7 -15,-2.0 -2,-0.5 2,-0.4 -0.867 14.1-176.1-101.8 128.7 -13.2 -9.5 -9.5 59 59 A Y E - J 0 75B 24 16,-2.3 16,-2.6 -2,-0.5 3,-0.3 -0.980 12.7-151.5-120.5 135.6 -14.7 -6.9 -11.7 60 60 A D E + 0 0 85 -2,-0.4 14,-0.2 14,-0.2 13,-0.0 -0.655 66.7 24.0-107.7 159.9 -12.7 -3.8 -12.7 61 61 A Q E S+ 0 0 157 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.840 74.8 169.4 60.1 41.5 -13.8 -0.2 -13.6 62 62 A I E - J 0 73B 15 11,-2.7 11,-1.9 -3,-0.3 2,-0.5 -0.724 29.7-138.7 -93.3 128.4 -17.1 -0.4 -11.7 63 63 A L E + J 0 72B 130 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.754 32.7 168.2 -88.4 127.2 -18.9 2.9 -11.3 64 64 A I E -EJ 15 71B 5 7,-2.7 7,-2.6 -2,-0.5 2,-0.5 -0.991 26.4-148.0-141.6 146.7 -20.4 3.3 -7.8 65 65 A E E -EJ 14 70B 62 -51,-2.2 -51,-2.6 -2,-0.3 2,-0.5 -0.978 8.6-165.2-117.6 131.6 -22.0 6.1 -5.9 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.5 -53,-0.2 -0.950 79.2 -25.7-119.6 109.9 -21.6 6.2 -2.1 67 67 A C T 3 S- 0 0 53 -55,-2.3 -1,-0.2 -2,-0.5 -54,-0.1 0.934 128.5 -51.0 48.1 45.8 -24.0 8.7 -0.4 68 68 A G T 3 S+ 0 0 54 1,-0.2 2,-0.7 -56,-0.2 -1,-0.3 0.460 111.9 128.4 71.5 0.4 -24.0 10.5 -3.7 69 69 A H E < - 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