==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 22-MAY-12 4FAF . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.WANG,T.G.DEWDNEY,Z.LIU,S.J.REITER,J.S.BRUNZELLE,I.A.KOVARI . 205 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9963.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 36.6 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 2.9 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 . 27 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 . 1 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 . 4 2 3 0 0 3 1 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 1 1 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 79 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 177.6 -5.6 -13.0 -13.8 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.992 360.0-164.0-117.1 120.7 -7.1 -12.8 -10.4 3 3 A I E -A 197 0A 36 194,-3.7 194,-2.9 -2,-0.5 2,-0.1 -0.916 5.0-156.8-112.5 112.3 -6.4 -9.5 -8.7 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.312 20.1-128.0 -73.6 167.0 -6.8 -9.0 -5.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.103 73.3 112.0-115.8 19.2 -7.4 -5.4 -3.7 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.768 92.9 20.3 -65.5 -25.6 -4.7 -5.0 -1.0 7 7 A Q S S- 0 0 154 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.865 111.9 -66.7-128.4 173.1 -3.1 -2.4 -3.4 8 8 A R - 0 0 102 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.367 49.3-118.7 -64.8 133.3 -4.5 -0.4 -6.3 9 9 A P + 0 0 4 0, 0.0 15,-3.1 0, 0.0 2,-0.4 -0.480 48.4 169.2 -75.9 74.9 -5.4 -2.6 -9.3 10 10 A I E -D 23 0B 83 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.755 7.6-179.4 -94.0 128.8 -2.9 -1.1 -11.8 11 11 A V E -D 22 0B 14 11,-2.5 11,-2.7 -2,-0.4 2,-0.2 -0.903 31.8-101.3-125.0 161.1 -2.4 -2.9 -15.1 12 12 A T E -D 21 0B 65 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.543 40.9-174.9 -72.6 135.9 -0.2 -2.4 -18.2 13 13 A I E -DE 20 66B 2 7,-2.9 7,-3.0 -2,-0.2 2,-0.4 -0.943 16.4-149.7-128.8 160.5 -2.0 -0.8 -21.2 14 14 A K E +DE 19 65B 90 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.993 27.1 154.4-129.7 126.2 -1.0 -0.1 -24.8 15 15 A I E > +DE 18 64B 2 3,-1.8 3,-2.0 -2,-0.4 22,-0.2 -0.988 68.3 5.2-153.5 139.9 -2.6 2.7 -26.7 16 16 A G T 3 S- 0 0 40 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.796 130.8 -62.6 50.1 28.1 -1.3 4.8 -29.6 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.658 111.4 115.8 77.4 18.4 1.6 2.4 -29.6 18 18 A Q E < -D 15 0B 72 -3,-2.0 -3,-1.8 19,-0.1 2,-0.4 -0.957 64.6-125.5-122.2 139.0 2.9 3.3 -26.1 19 19 A L E +D 14 0B 119 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.691 41.6 161.7 -76.9 124.3 3.1 1.2 -23.0 20 20 A K E -D 13 0B 39 -7,-3.0 -7,-2.9 -2,-0.4 2,-0.4 -0.806 33.2-125.5-128.8 173.0 1.2 2.9 -20.0 21 21 A E E +D 12 0B 125 -9,-0.3 2,-0.3 -2,-0.3 62,-0.2 -0.978 29.6 178.0-115.2 150.1 -0.2 1.8 -16.6 22 22 A A E -D 11 0B 2 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.4 -0.998 29.8-107.8-153.9 152.4 -3.7 2.5 -15.6 23 23 A L E -Df 10 84B 5 60,-3.2 62,-3.5 -2,-0.3 2,-0.7 -0.612 25.8-129.7 -85.6 124.0 -6.1 1.8 -12.7 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.4 62,-0.2 -0.622 35.4-173.1 -66.4 107.2 -8.8 -0.8 -13.0 25 25 A N > + 0 0 0 60,-2.9 3,-2.0 -2,-0.7 62,-0.3 -0.790 25.7 176.9-119.8 94.6 -11.7 1.4 -11.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.650 85.8 62.0 -71.9 -12.5 -15.1 -0.3 -11.4 27 27 A G T 3 S+ 0 0 2 176,-0.1 176,-2.1 -3,-0.1 2,-0.5 0.195 89.0 85.7 -92.6 12.0 -16.4 3.0 -10.1 28 28 A A B < -K 202 0C 0 -3,-2.0 59,-2.9 174,-0.3 174,-0.2 -0.971 56.9-166.0-113.4 122.5 -15.7 4.7 -13.4 29 29 A D S S+ 0 0 22 172,-2.7 59,-1.1 -2,-0.5 2,-0.2 0.898 79.7 36.7 -64.2 -31.0 -18.3 4.6 -16.2 30 30 A D S S- 0 0 37 171,-0.5 2,-0.5 57,-0.2 57,-0.1 -0.629 82.6-112.7-126.2 165.5 -15.6 5.8 -18.6 31 31 A T - 0 0 1 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.869 33.4-176.1-104.6 125.8 -11.9 5.4 -19.3 32 32 A V E -gH 76 84B 0 52,-1.6 52,-3.1 -2,-0.5 2,-0.3 -0.988 6.3-178.3-131.6 131.1 -9.7 8.5 -18.8 33 33 A L E -g 77 0B 1 43,-2.8 45,-2.1 -2,-0.4 47,-0.2 -0.890 28.1-134.8-122.6 151.4 -6.0 9.0 -19.5 34 34 A E S S+ 0 0 86 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.844 85.9 2.1 -78.1 -31.6 -3.8 12.0 -18.9 35 35 A E + 0 0 131 42,-0.1 2,-0.3 44,-0.0 -1,-0.3 -0.991 65.4 157.9-157.3 146.1 -2.0 12.0 -22.3 36 36 A V - 0 0 22 -2,-0.3 2,-0.7 -3,-0.1 -20,-0.1 -0.980 38.2-123.8-159.7 153.0 -2.0 10.0 -25.5 37 37 A N + 0 0 109 -2,-0.3 -19,-0.1 -22,-0.2 -2,-0.0 -0.919 46.3 159.3-102.4 102.5 -1.1 10.1 -29.1 38 38 A L - 0 0 29 -2,-0.7 2,-0.2 2,-0.1 -2,-0.1 -0.960 30.3-136.3-120.8 146.5 -4.3 9.4 -31.0 39 39 A P + 0 0 113 0, 0.0 -23,-0.0 0, 0.0 -2,-0.0 -0.504 60.0 28.1 -90.3 165.0 -5.3 10.2 -34.6 40 40 A G S S- 0 0 59 -2,-0.2 -2,-0.1 19,-0.1 2,-0.1 -0.097 94.3 -25.3 82.2-174.9 -8.6 11.5 -35.9 41 41 A R - 0 0 238 1,-0.0 19,-0.4 18,-0.0 2,-0.3 -0.331 46.9-168.7 -83.4 147.9 -11.3 13.7 -34.4 42 42 A W - 0 0 103 17,-0.1 17,-0.2 -2,-0.1 34,-0.0 -0.850 10.6-144.7-120.3 161.5 -12.3 14.2 -30.8 43 43 A K E -I 58 0B 112 15,-1.5 15,-2.8 -2,-0.3 2,-0.0 -0.979 27.6-105.4-123.8 145.3 -15.3 15.8 -29.2 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.364 43.6 172.6 -66.0 149.0 -15.4 17.8 -26.0 45 45 A K E -I 56 0B 77 11,-1.8 11,-2.7 -2,-0.0 2,-0.4 -0.983 25.7-138.6-153.1 152.0 -16.9 16.2 -22.9 46 46 A L E -I 55 0B 95 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.974 18.8-167.4-112.8 134.1 -17.3 16.9 -19.1 47 47 A I E -I 54 0B 5 7,-2.6 7,-2.9 -2,-0.4 2,-0.3 -0.944 7.3-146.7-121.9 143.8 -16.8 14.1 -16.6 48 48 A G E +I 53 0B 13 -2,-0.4 154,-2.9 5,-0.2 2,-0.2 -0.796 28.4 139.1-106.1 148.7 -17.7 14.2 -12.9 49 49 A G E > -I 52 0B 8 3,-2.1 3,-1.4 -2,-0.3 2,-0.3 -0.858 61.5 -37.3-153.6-166.6 -16.2 12.6 -9.8 50 50 A I T 3 S+ 0 0 2 154,-0.4 101,-1.8 152,-0.4 102,-0.7 -0.518 127.3 21.2 -55.0 127.2 -15.3 13.4 -6.2 51 51 A G T 3 S- 0 0 31 128,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.542 124.9 -62.0 88.5 10.7 -14.2 17.0 -6.0 52 52 A G E < S-I 49 0B 30 -3,-1.4 -3,-2.1 100,-0.1 99,-0.3 -0.780 70.7 -41.2 124.4-161.2 -15.7 18.4 -9.2 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.680 37.2-149.1-107.6 155.9 -15.7 18.0 -13.0 54 54 A V E -I 47 0B 12 -7,-2.9 -7,-2.6 -2,-0.2 2,-0.5 -0.993 14.1-133.5-121.7 139.2 -12.9 17.5 -15.6 55 55 A K E +I 46 0B 168 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.769 37.6 171.8 -86.9 130.3 -12.8 18.7 -19.2 56 56 A V E -I 45 0B 8 -11,-2.7 -11,-1.8 -2,-0.5 2,-0.5 -0.885 36.4-117.5-134.8 163.4 -11.7 15.9 -21.5 57 57 A R E -IJ 44 77B 118 20,-3.1 20,-2.3 -2,-0.3 2,-0.5 -0.928 31.3-143.2-100.1 125.1 -11.3 15.0 -25.2 58 58 A Q E -IJ 43 76B 29 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.4 -0.787 16.4-174.0 -90.4 125.7 -13.4 12.1 -26.3 59 59 A Y E - J 0 75B 21 16,-2.9 16,-2.5 -2,-0.5 3,-0.3 -0.959 13.1-149.4-115.7 133.2 -12.0 9.6 -28.8 60 60 A D E + 0 0 82 -19,-0.4 14,-0.2 -2,-0.4 13,-0.1 -0.699 67.5 8.4-102.6 157.9 -14.2 6.8 -30.1 61 61 A Q E S+ 0 0 143 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.857 79.7 169.1 41.8 52.5 -13.4 3.3 -31.3 62 62 A V E - J 0 73B 10 11,-3.1 11,-1.9 -3,-0.3 2,-0.3 -0.798 36.2-123.1 -93.7 127.8 -9.8 3.5 -30.2 63 63 A P E + J 0 72B 93 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.546 39.9 171.4 -69.1 128.4 -7.8 0.3 -30.2 64 64 A I E -EJ 15 71B 2 7,-2.8 7,-2.9 -2,-0.3 2,-0.5 -0.997 25.5-146.7-131.9 148.0 -6.4 -0.4 -26.7 65 65 A E E -EJ 14 70B 52 -51,-2.5 -51,-2.1 -2,-0.3 2,-0.6 -0.949 11.2-169.4-116.2 124.5 -4.6 -3.4 -25.2 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.2 -2,-0.5 -53,-0.2 -0.950 79.7 -21.6-113.6 113.0 -5.2 -4.1 -21.5 67 67 A C T 3 S- 0 0 45 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.821 130.3 -50.5 51.9 35.1 -2.9 -6.8 -20.1 68 68 A G T 3 S+ 0 0 48 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.218 111.2 124.7 93.3 -14.7 -2.3 -7.9 -23.7 69 69 A H E < - 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