==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEASE) 04-MAY-96 1GNN . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR L.HONG,A.TREHARNE,J.A.HARTSUCK,S.FOUNDLING,J.TANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9885.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 72 36.4 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 . 26 13.1 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 1 4 0 0 2 3 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 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 83 0, 0.0 198,-1.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 156.1 -12.8 39.2 29.5 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.920 360.0-159.7 -98.2 121.0 -14.6 37.7 26.6 3 3 A I E -A 197 0A 31 194,-3.3 194,-2.9 -2,-0.6 2,-0.2 -0.914 0.7-153.8-112.3 127.8 -12.4 34.9 25.2 4 4 A T - 0 0 50 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.577 15.4-130.5 -97.2 159.4 -13.0 33.7 21.6 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.226 80.0 99.9-107.2 15.6 -12.0 30.2 20.5 6 6 A W S S+ 0 0 187 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.796 95.0 34.8 -69.2 -21.8 -10.1 30.8 17.4 7 7 A Q S S- 0 0 109 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.861 110.0 -83.5-123.3 156.9 -6.9 30.4 19.5 8 8 A R - 0 0 113 -2,-0.3 2,-1.5 1,-0.1 119,-0.1 -0.385 48.0-117.2 -55.7 141.2 -6.4 28.0 22.6 9 9 A P + 0 0 1 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.669 50.1 171.4 -87.6 90.0 -7.9 29.9 25.6 10 10 A L E -D 23 0B 80 -2,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.776 8.8-178.6-105.4 145.1 -4.6 30.2 27.6 11 11 A V E -D 22 0B 11 11,-3.4 11,-2.6 -2,-0.3 2,-0.4 -0.944 29.0-108.5-144.4 153.9 -4.2 32.2 30.7 12 12 A T E -D 21 0B 80 -2,-0.3 55,-2.6 9,-0.2 2,-0.4 -0.676 34.1-173.2 -85.1 130.1 -1.5 33.1 33.2 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.6 -2,-0.4 2,-0.6 -0.955 19.2-150.1-116.1 146.2 -1.8 31.6 36.6 14 14 A K E +DE 19 65B 106 51,-2.0 51,-2.4 -2,-0.4 2,-0.4 -0.986 29.4 169.1-105.9 117.0 0.3 32.3 39.7 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-0.9 -2,-0.6 49,-0.1 -0.983 63.8 -14.1-135.5 121.7 0.3 29.0 41.7 16 16 A G T 3 S- 0 0 44 47,-0.7 3,-0.1 -2,-0.4 21,-0.1 0.840 128.2 -50.6 57.8 41.4 2.6 28.5 44.7 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.589 118.4 106.5 77.9 15.5 4.9 31.4 44.0 18 18 A Q E < -D 15 0B 68 -3,-0.9 -3,-2.8 2,-0.0 2,-0.4 -0.966 65.1-130.9-135.7 137.9 5.4 30.4 40.3 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.783 35.6 163.6 -95.8 133.0 4.0 31.8 37.1 20 20 A K E -D 13 0B 37 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.4 -0.910 34.1-125.6-141.0 162.4 2.4 29.4 34.6 21 21 A E E -D 12 0B 124 -2,-0.3 2,-0.3 -9,-0.3 62,-0.3 -0.903 32.3-179.8-107.7 145.4 0.2 29.4 31.6 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-3.4 -2,-0.4 2,-0.4 -0.988 26.4-117.7-147.4 153.7 -2.9 27.2 31.6 23 23 A L E -Df 10 84B 9 60,-2.4 62,-2.4 -2,-0.3 2,-0.7 -0.800 24.9-126.1 -94.3 135.5 -5.7 26.3 29.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.5 -2,-0.4 62,-0.1 -0.723 35.5-174.7 -84.2 110.7 -9.3 27.1 30.3 25 25 A D > + 0 0 14 60,-2.4 3,-1.6 -2,-0.7 62,-0.3 -0.826 27.0 178.7-122.0 99.5 -11.1 23.7 29.9 26 26 A T T 3 S+ 0 0 0 -2,-0.5 98,-0.1 1,-0.3 -1,-0.1 0.625 87.2 63.2 -70.2 -8.9 -14.9 23.3 30.4 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.411 88.9 80.3 -95.2 -0.9 -14.4 19.6 29.6 28 28 A A < - 0 0 15 -3,-1.6 59,-2.4 57,-0.2 60,-0.1 -0.909 60.2-163.8-107.1 126.9 -12.3 19.0 32.6 29 29 A D S S+ 0 0 53 -2,-0.5 59,-0.8 57,-0.2 2,-0.2 0.800 77.8 37.3 -79.5 -24.4 -14.1 18.6 36.0 30 30 A D S S- 0 0 41 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.609 82.8-110.5-122.4 173.6 -10.8 19.2 37.7 31 31 A T + 0 0 0 43,-0.4 45,-3.6 -2,-0.2 2,-0.4 -0.927 34.8 179.7-108.8 121.8 -7.6 21.3 37.6 32 32 A V E -gH 76 84B 6 52,-1.6 52,-3.3 -2,-0.5 2,-0.3 -0.993 5.8-168.0-133.6 130.1 -4.5 19.3 36.7 33 33 A L E -g 77 0B 2 43,-2.5 45,-2.1 -2,-0.4 47,-0.3 -0.890 29.5-104.9-116.1 150.9 -1.1 20.9 36.4 34 34 A E S S- 0 0 81 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.222 71.5 -52.8 -63.7 160.7 2.1 19.3 35.0 35 35 A E S S+ 0 0 122 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.047 77.2 151.3 -43.1 127.9 4.6 18.3 37.6 36 36 A M - 0 0 15 -3,-0.2 2,-0.7 2,-0.0 -3,-0.0 -0.938 48.9 -95.0-150.8 172.3 5.5 21.0 40.1 37 37 A S + 0 0 83 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.874 42.8 173.0-100.4 114.2 6.6 21.7 43.6 38 38 A L - 0 0 18 -2,-0.7 2,-0.2 2,-0.1 -2,-0.0 -0.952 32.0-122.4-120.8 136.5 3.8 22.4 45.9 39 39 A P + 0 0 101 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.628 69.8 31.9 -70.5 145.9 4.2 22.8 49.6 40 40 A G S S- 0 0 66 -2,-0.2 2,-0.2 2,-0.0 -2,-0.1 -0.620 87.6 -38.9 119.1-169.7 2.1 20.4 51.6 41 41 A R - 0 0 228 -2,-0.2 2,-0.3 19,-0.1 19,-0.2 -0.668 47.2-168.9 -97.4 155.9 0.4 17.0 51.9 42 42 A W - 0 0 105 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.991 17.3-140.6-152.1 141.9 -1.3 15.1 49.1 43 43 A K E -I 58 0B 147 15,-1.6 15,-4.3 -2,-0.3 2,-0.1 -0.805 31.9-116.1 -97.6 140.7 -3.5 12.1 48.5 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.465 43.7 163.4 -67.5 147.5 -2.9 9.8 45.5 45 45 A K E -I 56 0B 66 11,-2.7 11,-5.0 -2,-0.1 2,-0.4 -0.984 31.0-135.2-163.0 164.5 -5.6 9.6 42.8 46 46 A M E -I 55 0B 122 9,-0.3 2,-0.3 -2,-0.3 9,-0.2 -0.987 19.5-170.6-129.3 128.4 -6.3 8.6 39.2 47 47 A I E -I 54 0B 20 7,-1.7 7,-1.9 -2,-0.4 2,-0.4 -0.817 15.7-130.8-118.0 162.2 -8.3 10.6 36.8 48 48 A G E +I 53 0B 53 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.904 33.7 148.5-120.4 147.7 -9.6 9.7 33.3 49 49 A G E > -I 52 0B 22 3,-2.7 3,-0.5 -2,-0.4 102,-0.1 -0.605 60.1 -48.4-148.1-149.5 -9.2 11.6 30.1 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-0.2 -2,-0.2 103,-0.1 0.900 127.3 27.0 -75.6 -45.4 -8.9 10.8 26.4 51 51 A G T 3 S- 0 0 29 99,-1.5 2,-0.4 101,-0.3 102,-0.3 0.239 124.5 -73.7-105.3 20.2 -6.2 8.1 26.0 52 52 A G E < -I 49 0B 27 98,-0.5 -3,-2.7 -3,-0.5 2,-0.4 -0.984 67.9 -32.1 137.4-145.9 -6.6 6.6 29.4 53 53 A F E -I 48 0B 164 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.895 38.1-161.4-127.7 136.6 -6.0 7.2 33.1 54 54 A I E -I 47 0B 19 -7,-1.9 -7,-1.7 -2,-0.4 2,-0.5 -0.868 20.4-127.8-112.9 155.7 -3.2 9.0 34.9 55 55 A K E +I 46 0B 106 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.942 39.5 170.9 -96.3 123.6 -2.2 8.7 38.6 56 56 A V E -I 45 0B 2 -11,-5.0 -11,-2.7 -2,-0.5 2,-0.4 -0.757 32.6-122.1-126.3 174.3 -2.0 12.2 40.1 57 57 A R E -IJ 44 77B 65 20,-2.1 20,-2.0 -13,-0.2 2,-0.3 -0.982 27.7-141.0-112.5 130.7 -1.6 13.6 43.7 58 58 A Q E -IJ 43 76B 43 -15,-4.3 -15,-1.6 -2,-0.4 2,-0.4 -0.726 14.5-170.0 -98.6 155.5 -4.4 15.8 45.0 59 59 A Y E - J 0 75B 9 16,-1.6 16,-2.2 -2,-0.3 3,-0.3 -0.996 10.4-153.9-133.7 133.1 -3.9 18.9 47.1 60 60 A D E S+ 0 0 87 -2,-0.4 14,-0.2 -19,-0.2 -19,-0.1 -0.728 70.5 22.5-110.4 148.9 -6.8 20.7 48.7 61 61 A Q E S+ 0 0 145 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.877 76.6 160.1 62.7 40.8 -7.0 24.4 49.6 62 62 A I E - J 0 73B 21 11,-2.3 11,-1.7 -3,-0.3 2,-0.5 -0.829 38.7-129.9 -93.4 128.8 -4.4 25.5 47.2 63 63 A L E + J 0 72B 93 -2,-0.5 -47,-0.7 9,-0.2 2,-0.4 -0.641 31.2 177.2 -78.9 129.7 -4.5 29.2 46.4 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.5 -2,-0.5 2,-0.6 -0.985 19.7-151.8-136.5 129.8 -4.4 29.9 42.7 65 65 A E E -EJ 14 70B 60 -51,-2.4 -51,-2.0 -2,-0.4 2,-0.6 -0.909 15.1-166.6-105.9 121.8 -4.6 33.3 41.1 66 66 A I E > -EJ 13 69B 0 3,-4.0 3,-2.2 -2,-0.6 -53,-0.2 -0.916 69.5 -25.6-118.5 113.3 -6.1 33.0 37.6 67 67 A C T 3 S- 0 0 48 -55,-2.6 2,-0.5 -2,-0.6 -1,-0.3 0.977 128.1 -47.9 48.3 59.7 -5.8 36.0 35.4 68 68 A G T 3 S+ 0 0 59 -56,-0.2 2,-0.3 -3,-0.2 -1,-0.3 0.206 118.9 115.1 71.8 -24.1 -5.6 38.3 38.5 69 69 A H E < - 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