==== 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 16-SEP-96 1ODX . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.KERVINEN,N.THANKI,A.ZDANOV,A.WLODAWER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9765.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.3 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 . 11 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 0 1 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 1 4 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 80 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.0 -12.7 39.5 29.8 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.4 197,-0.2 196,-0.2 -0.956 360.0-164.7-112.7 132.0 -14.6 38.2 26.8 3 3 A I E -A 197 0A 34 194,-2.5 194,-2.8 -2,-0.5 2,-0.2 -0.995 7.4-158.3-126.0 124.0 -12.6 35.4 25.1 4 4 A T E -A 196 0A 80 -2,-0.4 3,-0.4 192,-0.2 192,-0.2 -0.567 21.6-128.0 -93.7 159.1 -13.4 34.1 21.6 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 -0.064 75.4 111.0-105.5 28.8 -12.1 30.6 20.7 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.762 93.6 27.5 -72.4 -20.3 -10.2 31.1 17.4 7 7 A Q S S- 0 0 162 -3,-0.4 -1,-0.1 180,-0.0 0, 0.0 -0.946 109.4 -74.8-135.6 164.7 -7.3 30.3 19.6 8 8 A R - 0 0 122 -2,-0.3 2,-1.6 1,-0.1 119,-0.1 -0.357 48.3-121.1 -55.8 130.5 -6.7 28.3 22.8 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.603 48.2 171.1 -74.6 85.3 -8.1 30.3 25.8 10 10 A L E +D 23 0B 82 -2,-1.6 2,-0.3 13,-0.2 13,-0.2 -0.817 7.5 176.7-100.5 140.8 -4.8 30.5 27.8 11 11 A V E -D 22 0B 13 11,-2.2 11,-2.7 -2,-0.3 2,-0.4 -0.939 32.5-105.0-141.4 155.9 -4.4 32.7 30.9 12 12 A T E -D 21 0B 78 -2,-0.3 55,-2.9 9,-0.2 56,-0.4 -0.656 36.3-174.8 -85.6 126.4 -1.6 33.4 33.4 13 13 A I E -DE 20 66B 2 7,-3.5 7,-2.8 -2,-0.4 2,-0.5 -0.868 16.9-147.9-117.1 158.7 -2.0 31.8 36.8 14 14 A K E +DE 19 65B 93 51,-2.2 51,-2.2 -2,-0.3 2,-0.3 -0.992 26.2 164.8-126.8 116.4 0.1 32.3 40.0 15 15 A I E > -DE 18 64B 1 3,-1.9 3,-1.6 -2,-0.5 49,-0.1 -0.987 67.0 -9.2-131.2 122.3 0.3 29.1 42.2 16 16 A G T 3 S- 0 0 52 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.920 128.0 -53.6 56.1 46.3 2.9 28.6 45.0 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.421 116.3 115.3 69.2 3.4 5.0 31.7 44.1 18 18 A Q E < -D 15 0B 72 -3,-1.6 -3,-1.9 2,-0.0 2,-0.5 -0.814 61.2-134.5-106.8 147.0 5.3 30.4 40.5 19 19 A L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.842 32.5 167.0 -99.4 128.1 3.9 31.9 37.2 20 20 A K E -D 13 0B 36 -7,-2.8 -7,-3.5 -2,-0.5 2,-0.4 -0.917 33.2-131.7-136.5 159.4 2.2 29.5 34.8 21 21 A E E -D 12 0B 115 -2,-0.3 2,-0.3 -9,-0.3 62,-0.3 -0.915 34.4-179.7-105.8 139.0 -0.0 29.7 31.6 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.2 -2,-0.4 2,-0.4 -0.933 27.0-110.8-138.5 165.5 -3.1 27.4 31.8 23 23 A L E -Df 10 84B 4 60,-2.5 62,-3.7 -2,-0.3 2,-0.8 -0.843 21.6-130.6 -99.8 130.5 -6.1 26.5 29.6 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.739 37.8-173.9 -77.1 109.1 -9.7 27.6 30.5 25 25 A D > + 0 0 0 60,-2.3 3,-1.7 -2,-0.8 62,-0.3 -0.817 26.7 178.2-122.4 97.5 -11.3 24.2 30.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.2 1,-0.3 -1,-0.1 0.591 85.1 60.3 -70.4 -7.9 -15.1 23.9 30.4 27 27 A G T 3 S+ 0 0 1 174,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.489 88.7 87.6 -98.6 2.0 -14.9 20.1 29.7 28 28 A A < - 0 0 0 -3,-1.7 59,-3.4 173,-0.4 60,-0.2 -0.889 54.3-169.1-102.5 119.2 -12.7 19.5 32.7 29 29 A D S S+ 0 0 40 -2,-0.6 59,-1.5 57,-0.3 2,-0.2 0.857 77.7 37.2 -68.9 -38.1 -14.4 18.9 36.0 30 30 A D S S- 0 0 51 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.657 83.4-114.6-114.0 162.8 -11.2 19.2 37.9 31 31 A T - 0 0 1 43,-0.4 45,-1.6 -2,-0.2 2,-0.4 -0.838 34.2-177.2-102.6 131.9 -8.0 21.4 37.6 32 32 A V E -gH 76 84B 0 52,-1.9 52,-3.0 -2,-0.4 2,-0.3 -0.988 2.2-172.1-137.9 128.4 -4.8 19.5 36.7 33 33 A L E -g 77 0B 2 43,-2.5 45,-1.9 -2,-0.4 3,-0.2 -0.902 31.5 -96.8-125.0 151.6 -1.3 20.9 36.5 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.012 69.7 -65.0 -52.3 160.7 2.1 19.6 35.3 35 35 A E S S+ 0 0 109 43,-0.4 2,-0.3 42,-0.1 -1,-0.2 -0.284 70.6 160.9 -58.3 137.1 4.3 18.4 38.1 36 36 A M - 0 0 14 -3,-0.2 2,-0.9 2,-0.1 -3,-0.1 -0.970 48.7-100.5-160.6 155.5 5.4 21.0 40.5 37 37 A S + 0 0 106 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.754 51.5 161.6 -83.2 102.3 6.8 21.6 44.0 38 38 A L - 0 0 9 -2,-0.9 2,-0.2 2,-0.1 -2,-0.1 -0.951 35.8-122.3-124.0 134.2 3.7 22.5 45.9 39 39 A P + 0 0 103 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.553 61.7 43.4 -87.3 151.7 3.9 22.2 49.7 40 40 A G S S- 0 0 63 -2,-0.2 2,-0.4 19,-0.0 -2,-0.1 -0.657 90.3 -44.7 117.4-173.4 1.7 20.0 51.9 41 41 A R - 0 0 183 -2,-0.2 19,-0.4 19,-0.1 2,-0.3 -0.821 54.6-177.7 -96.9 136.2 0.1 16.7 52.1 42 42 A W - 0 0 95 -2,-0.4 17,-0.2 17,-0.1 34,-0.1 -0.785 19.8-131.2-127.1 166.8 -1.5 15.5 49.0 43 43 A K E -I 58 0B 102 15,-1.5 15,-3.2 -2,-0.3 13,-0.1 -0.996 23.3-117.9-128.8 130.8 -3.4 12.2 48.3 44 44 A P E +I 57 0B 98 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.264 42.1 165.8 -61.9 153.7 -2.7 10.0 45.3 45 45 A K E -I 56 0B 74 11,-1.8 11,-4.1 2,-0.0 2,-0.4 -0.916 30.3-130.7-166.6 152.9 -5.7 9.6 42.9 46 46 A M E -I 55 0B 106 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.911 23.1-166.9-114.3 142.1 -6.2 8.3 39.3 47 47 A I E -I 54 0B 12 7,-2.0 7,-1.7 -2,-0.4 2,-0.5 -0.956 13.6-135.1-131.4 150.7 -8.1 10.3 36.7 48 48 A G E +I 53 0B 20 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.934 28.2 161.8-112.1 124.7 -9.5 9.4 33.4 49 49 A G E > -I 52 0B 3 3,-1.9 3,-1.5 -2,-0.5 100,-0.1 -0.593 61.8 -66.1-120.0-176.1 -9.1 11.6 30.3 50 50 A I T 3 S+ 0 0 24 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.748 130.3 38.6 -53.2 -35.6 -9.6 10.7 26.6 51 51 A G T 3 S- 0 0 25 99,-2.2 2,-0.3 1,-0.3 -1,-0.3 0.373 120.4 -78.2-102.2 11.7 -6.7 8.3 26.4 52 52 A G E < -I 49 0B 28 -3,-1.5 -3,-1.9 98,-0.6 -1,-0.3 -0.845 66.5 -33.0 132.6-165.9 -6.7 6.4 29.7 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.402 36.6-170.7 -94.1 156.8 -5.7 7.0 33.4 54 54 A I E -I 47 0B 17 -7,-1.7 -7,-2.0 -2,-0.1 2,-0.4 -0.972 27.2-121.7-142.6 139.6 -2.9 8.9 35.1 55 55 A K E -I 46 0B 150 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.3 -0.745 37.9-177.2 -80.9 133.6 -2.0 8.9 38.8 56 56 A V E -I 45 0B 4 -11,-4.1 -11,-1.8 -2,-0.4 2,-0.5 -0.802 28.8-120.4-127.7 163.6 -2.2 12.4 40.3 57 57 A R E -IJ 44 77B 84 20,-2.5 20,-2.5 -2,-0.3 2,-0.6 -0.957 28.1-142.2-105.8 121.8 -1.4 14.0 43.7 58 58 A Q E -IJ 43 76B 35 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.838 20.5-178.2 -90.7 113.0 -4.5 15.6 45.2 59 59 A Y E - J 0 75B 3 16,-2.3 16,-2.6 -2,-0.6 3,-0.3 -0.975 10.5-156.1-117.1 125.3 -3.8 18.9 47.1 60 60 A D E + 0 0 75 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.667 64.1 20.0-103.6 161.7 -6.7 20.7 48.8 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.877 78.0 160.9 43.3 60.0 -7.2 24.4 49.8 62 62 A I E - J 0 73B 24 11,-2.8 11,-1.8 -3,-0.3 2,-0.4 -0.924 39.4-125.8-103.7 134.1 -4.6 25.7 47.5 63 63 A L E + J 0 72B 75 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.620 30.9 176.8 -80.9 128.8 -4.6 29.4 46.5 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.8 -2,-0.4 2,-0.6 -0.991 17.5-156.3-129.1 129.5 -4.5 30.0 42.7 65 65 A E E -EJ 14 70B 57 -51,-2.2 -51,-2.2 -2,-0.4 2,-0.6 -0.954 16.4-167.2-112.4 114.0 -4.7 33.5 41.3 66 66 A I E > -EJ 13 69B 0 3,-3.4 3,-2.2 -2,-0.6 -53,-0.2 -0.950 69.5 -26.2-111.0 113.8 -6.1 33.2 37.7 67 67 A C T 3 S- 0 0 62 -55,-2.9 -1,-0.2 -2,-0.6 -54,-0.1 0.808 130.0 -50.0 51.0 31.9 -5.8 36.2 35.4 68 68 A G T 3 S+ 0 0 68 -56,-0.4 2,-0.4 1,-0.3 -1,-0.3 0.175 113.3 115.4 96.6 -23.6 -5.8 38.2 38.7 69 69 A H E < - J 0 66B 80 -3,-2.2 -3,-3.4 1,-0.0 2,-0.4 -0.742 62.4-133.5 -83.2 133.0 -8.8 36.7 40.5 70 70 A K E + J 0 65B 155 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.719 31.1 172.7 -86.1 128.8 -7.9 34.8 43.7 71 71 A T E - J 0 64B 3 -7,-2.8 -7,-2.6 -2,-0.4 2,-0.4 -0.945 20.3-149.0-134.9 153.4 -9.6 31.3 44.0 72 72 A I E + J 0 63B 71 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.995 40.3 107.0-128.6 132.7 -9.0 28.5 46.6 73 73 A G E - J 0 62B 13 -11,-1.8 -11,-2.8 -2,-0.4 2,-0.4 -0.981 63.6 -49.3-176.8-173.3 -9.5 24.8 45.7 74 74 A T E - 0 0 44 -2,-0.3 -43,-0.4 -14,-0.2 2,-0.3 -0.744 44.7-173.3 -84.4 127.6 -8.3 21.3 45.0 75 75 A V E - J 0 59B 0 -16,-2.6 -16,-2.3 -2,-0.4 2,-0.4 -0.954 12.5-148.3-124.6 133.6 -5.5 21.1 42.4 76 76 A L E -gJ 32 58B 2 -45,-1.6 -43,-2.5 -2,-0.3 2,-0.4 -0.884 11.3-158.1-103.5 138.6 -4.3 17.7 41.1 77 77 A V E +gJ 33 57B 0 -20,-2.5 -20,-2.5 -2,-0.4 -43,-0.2 -0.967 36.8 105.8-120.8 138.9 -0.6 17.5 40.1 78 78 A G S S- 0 0 1 -45,-1.9 2,-1.2 -2,-0.4 -43,-0.4 -0.953 75.1 -42.6-178.4-166.7 0.7 14.9 37.7 79 79 A P + 0 0 84 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.714 68.3 153.6 -88.3 97.4 1.9 14.2 34.2 80 80 A T - 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