==== 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 06-MAY-08 3D1Y . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 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) . 10187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.3 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 . 13 6.5 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 83 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.5 -0.2 39.3 18.2 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.967 360.0-162.1-105.3 123.7 -0.1 36.9 21.2 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.6 -2,-0.5 2,-0.1 -0.924 4.6-150.5-110.9 120.9 0.8 33.4 20.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.361 13.7-132.7 -80.9 170.4 0.0 30.5 22.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.142 74.0 108.4-118.9 19.7 2.1 27.4 22.4 6 6 A W S S+ 0 0 185 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.835 93.7 23.2 -62.2 -32.2 -0.5 24.7 22.3 7 7 A K S S- 0 0 161 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.809 110.8 -70.6-124.8 166.8 0.7 24.1 18.7 8 8 A R - 0 0 139 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.355 50.5-119.1 -57.1 134.3 3.9 24.9 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.517 48.1 170.1 -82.4 79.2 4.2 28.7 16.3 10 10 A L E +D 23 0B 97 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.747 5.9 172.8 -92.7 135.3 4.2 28.7 12.5 11 11 A V E -D 22 0B 21 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.913 34.6-101.9-133.5 164.9 3.9 31.9 10.5 12 12 A T E -D 21 0B 80 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.728 38.5-173.6 -87.0 137.1 4.1 33.0 6.9 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.3 -2,-0.4 2,-0.5 -0.890 18.4-144.0-122.4 155.8 7.3 34.6 5.8 14 14 A K E +DE 19 65B 101 51,-2.2 51,-2.3 -2,-0.3 2,-0.4 -0.995 30.8 159.4-120.1 125.8 8.3 36.3 2.6 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.2 -2,-0.5 49,-0.1 -0.991 65.4 -4.0-148.0 132.3 12.0 35.8 1.6 16 16 A G T 3 S- 0 0 46 47,-0.5 21,-0.1 -2,-0.4 3,-0.1 0.797 129.5 -56.1 56.4 31.3 13.7 36.1 -1.8 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.475 117.4 111.0 83.7 -0.5 10.2 36.8 -3.4 18 18 A Q E < -D 15 0B 83 -3,-2.2 -3,-2.3 2,-0.0 2,-0.4 -0.873 63.6-134.0-112.8 142.9 8.8 33.5 -2.1 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.792 34.4 166.9 -92.0 136.2 6.2 32.8 0.6 20 20 A K E -D 13 0B 27 -7,-2.3 -7,-2.9 -2,-0.4 2,-0.4 -0.951 35.7-118.3-140.6 159.4 7.2 30.1 3.1 21 21 A E E +D 12 0B 146 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.836 38.5 178.8 -95.4 139.2 6.0 28.8 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.5 -0.982 27.8-117.9-145.0 155.0 8.4 29.1 9.3 23 23 A L E -Df 10 84B 13 60,-2.9 62,-3.0 -2,-0.3 2,-0.7 -0.771 21.9-131.3 -92.1 126.9 8.7 28.3 13.0 24 24 A L E - f 0 85B 1 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.713 36.3-173.0 -77.6 113.5 9.2 31.1 15.5 25 25 A D > + 0 0 2 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.842 27.9 178.0-127.6 93.0 12.0 29.5 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.717 85.6 61.4 -67.6 -19.4 13.4 31.2 20.6 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.304 88.6 86.6 -87.6 7.5 15.8 28.3 21.1 28 28 A A < - 0 0 0 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.931 56.9-164.1-110.3 127.3 17.6 29.0 17.8 29 29 A D S S+ 0 0 35 172,-2.4 59,-1.1 -2,-0.5 2,-0.3 0.862 77.8 40.9 -65.0 -37.5 20.4 31.5 17.6 30 30 A D S S- 0 0 39 171,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.728 79.8-117.1-117.5 160.7 20.1 31.6 13.8 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.863 34.5-172.4 -96.6 125.3 17.5 31.8 11.1 32 32 A V E -gH 76 84B 1 52,-1.8 52,-2.9 -2,-0.5 2,-0.3 -0.991 3.2-173.0-131.3 123.7 17.7 28.7 8.8 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 3,-0.2 -0.893 30.0-102.8-119.0 145.6 15.7 28.2 5.6 34 34 A E - 0 0 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.097 67.7 -56.5 -57.9 160.9 15.4 25.2 3.3 35 35 A E S S+ 0 0 109 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.137 79.5 134.1 -54.0 128.9 17.3 25.2 0.0 36 36 A M - 0 0 14 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.945 55.0 -96.7-161.4 162.8 16.6 28.2 -2.1 37 37 A S - 0 0 104 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.733 37.1-179.3 -88.6 140.0 18.5 30.8 -4.1 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.975 28.2-108.5-129.2 151.2 19.3 34.2 -2.6 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.381 72.0 21.0 -76.2 159.5 21.2 37.1 -4.2 40 40 A G S S- 0 0 68 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.283 96.0 -23.2 88.5-167.6 24.7 38.2 -3.3 41 41 A R - 0 0 229 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.397 53.6-179.3 -77.5 153.4 27.7 36.7 -1.6 42 42 A W E -I 59 0B 133 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.966 11.7-157.5-144.3 167.1 27.7 33.8 0.8 43 43 A K E -I 58 0B 110 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.981 30.8 -98.6-144.2 152.4 30.1 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 -0.386 40.6 175.2 -75.2 154.7 30.0 28.3 4.3 45 45 A K E -I 56 0B 74 11,-2.1 11,-2.9 -2,-0.1 2,-0.5 -0.989 25.2-138.4-151.5 149.8 29.1 27.6 7.9 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.970 24.5-174.7-112.4 129.7 28.4 24.6 10.2 47 47 A I E -I 54 0B 6 7,-2.4 7,-2.4 -2,-0.5 2,-0.3 -0.921 5.5-156.4-123.6 149.8 25.5 24.8 12.6 48 48 A G E +I 53 0B 3 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.815 25.5 135.1-128.3 165.8 24.5 22.5 15.2 49 49 A G E > -I 52 0B 11 3,-1.9 3,-1.9 -2,-0.3 2,-0.1 -0.863 67.3 -15.7-171.8-157.1 21.7 21.3 17.3 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.4 -2,-0.2 102,-0.6 -0.485 130.5 24.8 -63.1 136.1 20.2 18.0 18.4 51 51 A G T 3 S- 0 0 34 100,-0.2 2,-0.3 99,-0.2 -1,-0.3 0.326 121.2 -84.2 91.4 -5.9 21.6 15.3 16.3 52 52 A G E < -I 49 0B 28 -3,-1.9 -3,-1.9 100,-0.1 2,-0.3 -0.817 66.5 -27.6 114.3-154.5 24.8 17.1 15.3 53 53 A F E -I 48 0B 118 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.760 38.1-163.8-113.4 151.9 25.9 19.6 12.7 54 54 A V E -I 47 0B 25 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.986 23.8-121.5-131.6 143.4 24.8 20.6 9.2 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.712 39.3 171.2 -85.4 132.4 26.6 22.6 6.5 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.851 34.8-112.9-133.4 166.7 24.8 25.7 5.4 57 57 A R E -IJ 44 77B 50 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.925 28.5-142.9-102.0 129.4 25.4 28.8 3.2 58 58 A Q E -IJ 43 76B 26 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.5 -0.864 17.1-175.3 -99.0 117.1 25.4 32.1 5.1 59 59 A Y E -IJ 42 75B 11 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.943 12.2-152.7-109.0 126.2 23.9 35.1 3.4 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.633 67.5 22.0 -98.1 159.0 24.2 38.5 5.1 61 61 A Q E S+ 0 0 165 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.929 76.9 160.4 57.2 50.8 21.9 41.5 4.9 62 62 A I E - J 0 73B 16 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.897 33.5-136.8-104.7 129.3 18.8 39.6 3.7 63 63 A I E + J 0 72B 109 -2,-0.5 -47,-0.5 9,-0.2 2,-0.3 -0.647 26.5 177.8 -85.9 139.9 15.4 41.3 4.1 64 64 A I E -EJ 15 71B 2 7,-2.7 7,-2.5 -2,-0.4 2,-0.5 -0.985 25.2-143.1-137.6 148.0 12.6 39.2 5.3 65 65 A E E -EJ 14 70B 79 -51,-2.3 -51,-2.2 -2,-0.3 2,-0.6 -0.973 19.1-169.7-111.2 124.0 8.9 39.8 6.1 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.0 -2,-0.5 -53,-0.2 -0.954 72.1 -28.9-119.9 110.5 7.8 37.7 9.1 67 67 A A T 3 S- 0 0 40 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.889 129.4 -45.1 48.6 40.3 4.0 37.7 9.7 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.478 116.5 112.9 90.5 -4.1 3.9 41.1 8.2 69 69 A H E < - J 0 66B 68 -3,-2.0 -3,-2.8 2,-0.0 2,-0.3 -0.910 59.7-137.2-111.9 121.2 6.9 42.6 10.0 70 70 A K E + J 0 65B 169 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.551 30.8 162.5 -82.5 141.4 10.0 43.5 7.9 71 71 A A E - J 0 64B 10 -7,-2.5 -7,-2.7 -2,-0.3 2,-0.4 -0.966 23.7-146.0-147.1 160.4 13.4 42.7 9.3 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.992 39.6 103.4-130.8 143.8 17.0 42.4 7.9 73 73 A G E - 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