==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 28-APR-05 2BQV . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.UNGE,J.K.EKEGREN,H.V.SCHENK,M.ZREIK SAFA,H.WALLBERG, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10342.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 61.6 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 . 70 35.4 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 . 20 10.1 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 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 4 1 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 88 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.6 30.5 39.5 5.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.957 360.0-158.2-112.4 130.7 30.4 37.0 2.1 3 3 A I E -A 197 0A 33 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.943 2.4-150.8-117.8 123.5 29.4 33.5 3.1 4 4 A T - 0 0 75 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.454 12.8-136.1 -84.3 161.1 30.3 30.4 0.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.100 73.2 106.1-109.8 25.1 28.1 27.3 0.9 6 6 A W S S+ 0 0 174 2,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.824 94.4 27.1 -68.6 -30.2 30.6 24.5 1.1 7 7 A Q S S- 0 0 151 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.779 111.0 -73.9-123.4 169.4 29.5 24.1 4.7 8 8 A R - 0 0 101 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.430 49.1-117.2 -64.3 133.9 26.2 24.9 6.5 9 9 A P + 0 0 4 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.457 50.4 165.9 -77.2 76.4 25.9 28.7 6.9 10 10 A L E +D 23 0B 69 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.738 6.8 172.7 -93.9 137.8 25.9 28.7 10.8 11 11 A V E -D 22 0B 18 11,-2.5 11,-2.7 -2,-0.4 2,-0.4 -0.875 34.4 -98.8-136.9 170.0 26.4 32.0 12.6 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.764 37.7-173.5 -94.4 135.4 26.2 33.3 16.2 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.8 -2,-0.4 2,-0.5 -0.941 15.2-145.3-128.1 152.2 23.1 35.1 17.4 14 14 A K E +DE 19 65B 78 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.973 28.7 155.4-119.3 125.3 22.2 36.9 20.6 15 15 A I E > +D 18 0B 4 3,-2.8 3,-1.8 -2,-0.5 49,-0.1 -0.962 67.2 1.2-150.8 130.9 18.7 36.7 22.0 16 16 A G T 3 S- 0 0 58 47,-0.4 3,-0.1 -2,-0.3 -1,-0.1 0.904 127.9 -60.7 59.9 40.7 17.5 37.2 25.6 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.443 116.7 117.2 67.4 -2.9 21.0 37.8 26.7 18 18 A Q E < -D 15 0B 94 -3,-1.8 -3,-2.8 2,-0.0 2,-0.4 -0.771 60.3-138.7-102.2 143.4 21.8 34.3 25.5 19 19 A L E +D 14 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.831 30.6 169.5 -98.3 134.3 24.2 33.4 22.7 20 20 A K E -D 13 0B 38 -7,-2.8 -7,-3.1 -2,-0.4 2,-0.5 -0.943 34.5-116.0-142.0 162.1 23.1 30.6 20.3 21 21 A E E -D 12 0B 127 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.861 38.8-179.5-100.6 131.3 24.2 29.0 17.0 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.5 -2,-0.5 2,-0.5 -0.963 26.4-123.7-137.1 154.0 21.7 29.4 14.1 23 23 A L E -Df 10 84B 4 60,-2.8 62,-2.8 -2,-0.3 2,-0.9 -0.807 20.2-134.9 -97.0 126.0 21.3 28.5 10.4 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.6 -2,-0.5 62,-0.1 -0.707 32.6-175.0 -79.8 109.1 20.7 31.2 7.8 25 25 A D > - 0 0 15 60,-2.4 3,-1.3 -2,-0.9 62,-0.3 -0.892 25.9-179.0-116.7 107.2 17.9 29.6 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.646 87.0 62.3 -75.6 -13.4 16.6 31.3 2.6 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.345 86.8 90.7 -91.2 6.1 14.0 28.5 2.3 28 28 A A < - 0 0 18 -3,-1.3 59,-2.8 57,-0.2 60,-0.2 -0.904 55.9-164.9-107.1 126.0 12.3 29.4 5.6 29 29 A D S S+ 0 0 55 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.901 78.0 25.7 -70.7 -41.6 9.4 31.9 5.7 30 30 A D S S- 0 0 55 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.637 82.6-108.3-117.9 176.4 9.7 32.4 9.4 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.904 34.2-176.2-107.8 127.7 12.3 32.1 12.2 32 32 A V E -gH 76 84B 8 52,-1.4 52,-2.8 -2,-0.5 2,-0.3 -0.990 3.1-169.2-130.1 137.1 12.0 29.2 14.6 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.875 31.0 -95.3-123.5 155.3 14.1 28.5 17.7 34 34 A E - 0 0 70 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.210 69.7 -60.6 -61.8 157.1 14.4 25.5 20.0 35 35 A E S S+ 0 0 113 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.094 79.0 135.4 -43.5 127.8 12.4 25.5 23.2 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.954 53.0 -93.0-165.0 171.4 13.2 28.5 25.5 37 37 A S + 0 0 105 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.846 38.7 172.7-104.6 132.8 11.5 31.1 27.5 38 38 A L - 0 0 15 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.963 31.0-109.9-134.3 149.9 10.6 34.6 26.2 39 39 A P S S+ 0 0 111 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.406 71.9 43.2 -77.8 155.8 8.6 37.5 27.7 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.251 91.6 -53.5 101.6 169.7 5.2 38.5 26.5 41 41 A R - 0 0 231 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.456 54.1-159.0 -79.6 156.9 2.0 36.9 25.4 42 42 A W - 0 0 124 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.956 9.1-141.8-138.4 158.1 2.1 34.3 22.6 43 43 A K E -I 58 0B 125 15,-1.5 15,-2.9 -2,-0.3 2,-0.2 -0.900 25.7-111.9-119.5 147.6 -0.2 32.7 20.1 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.507 41.9 170.8 -76.6 147.0 -0.4 29.0 18.9 45 45 A K E -I 56 0B 73 11,-1.7 11,-2.5 -2,-0.2 2,-0.5 -0.989 27.9-138.4-153.2 156.5 0.6 28.3 15.3 46 46 A M E -I 55 0B 112 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.978 20.3-173.3-120.0 125.0 1.3 25.4 13.1 47 47 A I E -I 54 0B 22 7,-2.2 7,-2.0 -2,-0.5 2,-0.4 -0.939 9.2-148.8-119.9 144.7 4.2 25.4 10.6 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.862 26.4 140.6-117.9 147.6 5.0 22.8 8.0 49 49 A G E > -I 52 0B 23 3,-1.9 3,-1.2 -2,-0.4 2,-0.5 -0.652 62.8 -26.8-150.2-153.5 8.2 21.5 6.4 50 50 A I T 3 S+ 0 0 25 1,-0.2 101,-1.7 -2,-0.2 102,-0.5 -0.619 131.2 21.9 -71.6 121.7 9.8 18.3 5.2 51 51 A G T 3 S- 0 0 37 -2,-0.5 2,-0.3 128,-0.3 -1,-0.2 0.140 122.5 -73.2 109.2 -22.6 8.1 15.6 7.3 52 52 A G E < -I 49 0B 28 -3,-1.2 -3,-1.9 100,-0.1 2,-0.2 -0.862 66.0 -39.5 132.3-167.4 4.9 17.4 8.3 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.643 39.6-168.6-101.5 156.8 3.7 20.1 10.7 54 54 A I E -I 47 0B 25 -7,-2.0 -7,-2.2 -2,-0.2 2,-0.4 -0.970 24.0-118.5-138.0 152.2 4.6 21.0 14.3 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.785 37.5 170.6 -95.8 136.0 3.0 23.3 16.8 56 56 A V E -I 45 0B 4 -11,-2.5 -11,-1.7 -2,-0.4 2,-0.5 -0.850 34.2-110.3-135.2 170.3 5.0 26.3 18.0 57 57 A R E -IJ 44 77B 46 20,-2.9 20,-2.3 -2,-0.3 2,-0.5 -0.915 29.7-141.3-107.5 131.5 4.4 29.4 20.1 58 58 A Q E -IJ 43 76B 40 -15,-2.9 -15,-1.5 -2,-0.5 2,-0.4 -0.816 16.8-174.3 -97.4 126.5 4.5 32.7 18.3 59 59 A Y E - J 0 75B 10 16,-2.8 16,-2.8 -2,-0.5 3,-0.3 -0.970 11.3-151.9-118.4 132.9 6.1 35.8 19.9 60 60 A D E + 0 0 77 -19,-0.4 14,-0.2 -2,-0.4 -19,-0.0 -0.637 67.8 23.1-103.0 160.9 5.9 39.2 18.2 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.875 76.8 162.8 56.9 44.8 8.3 42.2 18.4 62 62 A I E - J 0 73B 23 11,-2.5 11,-2.2 -3,-0.3 2,-0.4 -0.804 30.4-139.4 -98.5 136.5 11.4 40.2 19.5 63 63 A L E + J 0 72B 86 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.756 25.5 173.3 -95.2 138.3 14.8 41.8 19.1 64 64 A I E - J 0 71B 2 7,-2.6 7,-2.1 -2,-0.4 2,-0.5 -0.992 24.6-140.4-143.8 148.2 17.8 39.7 17.9 65 65 A E E -EJ 14 70B 69 -51,-2.2 -51,-2.1 -2,-0.3 2,-0.6 -0.948 15.1-173.2-113.1 125.8 21.4 40.3 17.0 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-1.7 -2,-0.5 -53,-0.2 -0.929 74.4 -29.9-121.1 105.5 22.9 38.5 14.0 67 67 A C T 3 S- 0 0 59 -55,-1.4 -1,-0.1 -2,-0.6 3,-0.1 0.915 127.8 -43.9 54.6 46.7 26.6 38.9 13.5 68 68 A G T 3 S+ 0 0 63 1,-0.2 2,-0.3 -54,-0.0 -1,-0.3 0.082 115.8 112.7 90.5 -25.8 26.5 42.4 15.1 69 69 A H E < - 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