==== 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-APR-08 3CYX . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR F.LIU,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9832.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 12 6.0 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 2 3 0 0 2 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 86 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.8 -0.1 39.1 18.1 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.975 360.0-160.9-108.8 121.9 -0.0 36.7 21.0 3 3 A I E -A 197 0A 34 194,-3.4 194,-2.6 -2,-0.5 2,-0.1 -0.927 4.3-149.5-109.6 122.7 0.9 33.2 19.9 4 4 A T - 0 0 51 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.327 12.7-133.3 -81.9 169.9 0.1 30.3 22.2 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.151 72.9 108.8-118.7 20.3 2.2 27.2 22.3 6 6 A W S S+ 0 0 175 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.807 93.6 21.3 -64.8 -29.0 -0.4 24.4 22.2 7 7 A K S S- 0 0 141 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.825 111.6 -68.9-127.6 169.5 0.8 23.8 18.6 8 8 A R - 0 0 105 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.382 50.5-119.4 -58.2 134.9 4.0 24.6 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.489 48.4 169.5 -82.9 78.4 4.2 28.4 16.2 10 10 A L E +D 23 0B 52 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.718 6.3 175.1 -92.3 136.2 4.3 28.4 12.4 11 11 A V E -D 22 0B 19 11,-2.7 11,-2.5 -2,-0.3 2,-0.4 -0.921 33.5-103.4-133.4 161.9 4.0 31.5 10.4 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.709 38.5-172.7 -86.5 136.7 4.1 32.6 6.8 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.888 18.5-144.0-122.7 156.2 7.3 34.4 5.7 14 14 A K E +DE 19 65B 105 51,-2.0 51,-2.3 -2,-0.3 2,-0.3 -0.996 32.1 156.7-120.8 124.5 8.3 36.1 2.5 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.2 -2,-0.5 49,-0.1 -0.993 64.8 -2.4-148.3 134.8 11.9 35.7 1.5 16 16 A G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.832 129.0 -57.2 56.8 32.2 13.6 36.0 -1.8 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.549 117.1 110.6 78.7 5.6 10.2 36.7 -3.5 18 18 A Q E < -D 15 0B 77 -3,-2.2 -3,-2.5 2,-0.0 2,-0.4 -0.892 64.5-132.7-118.9 143.2 8.9 33.4 -2.2 19 19 A L E +D 14 0B 123 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.814 35.9 165.8 -90.4 131.5 6.2 32.5 0.5 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.937 35.3-119.2-138.3 161.6 7.3 29.9 3.0 21 21 A E E +D 12 0B 117 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.865 37.6 176.6 -98.2 141.3 6.2 28.5 6.3 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.982 29.0-115.8-147.0 157.0 8.6 28.8 9.2 23 23 A L E -Df 10 84B 8 60,-2.7 62,-3.0 -2,-0.3 2,-0.7 -0.768 22.5-130.7 -94.7 127.4 8.8 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.694 36.9-172.7 -77.4 111.0 9.2 30.9 15.4 25 25 A D > + 0 0 1 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.832 28.7 177.5-126.2 91.9 12.1 29.4 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.727 85.4 61.6 -67.0 -19.5 13.4 31.0 20.6 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.321 88.7 86.9 -85.5 2.9 15.8 28.2 21.0 28 28 A A < - 0 0 0 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.930 56.8-163.6-109.0 129.6 17.6 28.9 17.7 29 29 A D S S+ 0 0 35 172,-2.3 59,-1.1 -2,-0.5 2,-0.3 0.851 78.3 39.5 -66.9 -36.9 20.5 31.4 17.5 30 30 A D S S- 0 0 35 171,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.732 78.9-117.6-119.0 159.5 20.1 31.6 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.3 2,-0.4 -0.877 34.9-173.7 -98.7 125.5 17.5 31.6 10.9 32 32 A V E -gH 76 84B 2 52,-1.7 52,-2.8 -2,-0.5 2,-0.3 -0.995 3.0-173.8-131.7 124.4 17.8 28.6 8.7 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.4 -2,-0.4 47,-0.2 -0.904 29.2-103.1-120.8 145.4 15.8 28.0 5.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.084 68.2 -53.7 -56.9 165.2 15.5 25.1 3.2 35 35 A E S S+ 0 0 112 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.138 79.8 132.8 -55.2 130.2 17.4 25.2 -0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.939 55.6 -93.7-164.9 161.7 16.6 28.3 -2.2 37 37 A S + 0 0 97 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.721 37.9 179.1 -85.5 139.2 18.4 30.9 -4.2 38 38 A L - 0 0 9 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.972 28.1-112.0-132.4 150.3 19.3 34.2 -2.5 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.427 70.9 29.4 -80.6 158.2 21.2 37.1 -4.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.220 94.7 -35.5 93.8-173.2 24.7 38.2 -3.1 41 41 A R - 0 0 229 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.410 54.6-172.8 -81.2 156.9 27.8 36.6 -1.8 42 42 A W E -I 59 0B 113 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.957 11.3-153.0-141.9 166.9 27.8 33.8 0.7 43 43 A K E -I 58 0B 121 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.987 29.2-101.4-139.4 151.9 30.2 31.8 2.8 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.375 41.0 173.4 -75.0 149.1 30.0 28.3 4.1 45 45 A K E -I 56 0B 77 11,-2.2 11,-2.8 -2,-0.1 2,-0.4 -0.983 26.5-137.7-148.0 153.3 29.2 27.6 7.7 46 46 A M E -I 55 0B 123 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.972 24.5-174.9-112.3 132.9 28.5 24.6 10.0 47 47 A I E -I 54 0B 6 7,-2.5 7,-2.5 -2,-0.4 2,-0.3 -0.946 5.0-160.3-127.6 150.1 25.6 24.9 12.4 48 48 A G E +I 53 0B 4 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.761 24.3 136.7-126.0 168.1 24.5 22.5 15.0 49 49 A G E > -I 52 0B 5 3,-1.6 3,-1.8 -2,-0.3 2,-0.2 -0.850 68.6 -11.9-173.1-150.9 21.7 21.4 17.3 50 50 A V T 3 S+ 0 0 16 1,-0.2 101,-2.4 -2,-0.2 102,-0.6 -0.491 131.8 24.8 -63.5 134.9 20.3 18.1 18.3 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 100,-0.3 -1,-0.2 0.310 120.8 -89.0 92.3 -3.0 21.7 15.3 16.2 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-1.6 100,-0.1 2,-0.3 -0.777 66.0 -24.8 110.8-152.1 24.9 17.2 15.3 53 53 A F E -I 48 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.722 37.4-166.1-112.8 150.7 25.8 19.6 12.5 54 54 A I E -I 47 0B 22 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.4 -0.953 26.6-117.5-127.6 154.3 24.8 20.5 9.0 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.784 39.8 172.2 -92.1 132.8 26.6 22.6 6.4 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.846 34.5-113.5-132.8 167.0 24.8 25.7 5.2 57 57 A R E -IJ 44 77B 51 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.925 29.3-142.6-103.1 129.4 25.4 28.8 3.1 58 58 A Q E -IJ 43 76B 21 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.4 -0.859 18.3-176.8 -99.4 117.3 25.5 32.1 5.0 59 59 A Y E -IJ 42 75B 11 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.950 12.5-151.7-109.6 128.8 23.9 35.1 3.3 60 60 A D E + 0 0 79 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.622 67.0 21.8 -99.9 160.1 24.1 38.5 5.0 61 61 A Q E S+ 0 0 151 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.900 76.3 160.6 55.1 49.0 21.7 41.5 4.8 62 62 A I E - J 0 73B 13 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.859 33.5-137.2-101.3 130.7 18.6 39.6 3.6 63 63 A I E + J 0 72B 86 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.673 26.1 176.4 -87.7 136.1 15.2 41.1 4.1 64 64 A I E -EJ 15 71B 1 7,-2.6 7,-2.2 -2,-0.4 2,-0.5 -0.988 24.7-143.4-135.4 147.6 12.4 38.9 5.3 65 65 A E E -EJ 14 70B 78 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.6 -0.964 19.4-166.8-111.4 122.9 8.8 39.6 6.1 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.1 -2,-0.5 -53,-0.2 -0.950 71.2 -29.8-119.5 109.8 7.7 37.5 9.1 67 67 A A T 3 S- 0 0 45 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.857 129.1 -44.7 51.0 36.2 4.0 37.4 9.7 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.343 118.2 108.4 95.4 -7.8 3.7 40.9 8.2 69 69 A H E < - J 0 66B 74 -3,-2.1 -3,-2.7 2,-0.0 2,-0.2 -0.903 60.9-139.7-110.8 122.1 6.7 42.4 10.0 70 70 A K E + J 0 65B 136 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.506 27.4 164.1 -87.7 150.4 9.9 43.2 8.0 71 71 A A E - J 0 64B 11 -7,-2.2 -7,-2.6 -2,-0.2 2,-0.4 -0.975 23.6-142.3-154.0 159.9 13.3 42.5 9.3 72 72 A I E + J 0 63B 69 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.994 41.1 104.6-129.9 143.2 16.9 42.3 7.9 73 73 A G E - 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