==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-OCT-12 4HDB . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR H.ZHANG,Y.-F.WANG,C.H.SHEN,J.AGNISWAMY,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10075.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 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 89 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-179.7 -0.4 38.8 18.0 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.988 360.0-160.9-117.9 123.8 -0.2 36.5 21.0 3 3 A I E -A 197 0A 34 194,-3.5 194,-2.5 -2,-0.5 2,-0.1 -0.904 4.2-149.4-112.3 120.2 0.6 32.9 20.0 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.334 14.7-131.0 -80.0 173.9 -0.0 30.1 22.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.169 74.8 108.2-121.0 20.0 2.2 27.0 22.3 6 6 A W S S+ 0 0 182 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.823 92.9 26.3 -58.6 -34.1 -0.3 24.2 22.2 7 7 A K S S- 0 0 162 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.799 110.7 -71.9-122.9 167.1 0.8 23.8 18.5 8 8 A R - 0 0 135 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.420 49.8-120.4 -57.7 131.5 4.0 24.5 16.6 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.494 48.6 170.9 -77.5 76.7 4.2 28.4 16.2 10 10 A L E +D 23 0B 69 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.738 6.3 175.1 -90.5 139.0 4.2 28.3 12.4 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.6 -2,-0.3 2,-0.4 -0.906 33.4-103.5-136.2 163.7 3.9 31.5 10.4 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.763 38.5-174.7 -88.7 134.8 4.1 32.6 6.8 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.4 -2,-0.4 2,-0.5 -0.872 18.8-145.5-122.3 157.3 7.3 34.3 5.7 14 14 A K E +DE 19 65B 99 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.992 30.6 158.5-120.5 123.1 8.3 36.0 2.4 15 15 A I E > +DE 18 64B 1 3,-2.5 3,-2.3 -2,-0.5 49,-0.1 -0.990 66.0 0.7-145.8 134.8 11.9 35.6 1.5 16 16 A G T 3 S- 0 0 48 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.779 130.0 -59.4 58.9 25.3 13.6 35.9 -1.9 17 17 A G T 3 S+ 0 0 65 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.554 116.4 114.0 81.1 7.7 10.2 36.6 -3.4 18 18 A Q E < -D 15 0B 85 -3,-2.3 -3,-2.5 2,-0.0 2,-0.4 -0.883 63.8-132.7-114.7 146.4 8.9 33.3 -2.2 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.804 35.3 165.8 -94.6 136.5 6.3 32.4 0.4 20 20 A K E -D 13 0B 31 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.4 -0.937 35.9-118.7-141.7 162.1 7.3 29.8 2.9 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.867 38.8 177.2 -99.3 139.0 6.1 28.4 6.2 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.4 -0.978 28.9-116.1-146.6 156.7 8.5 28.7 9.1 23 23 A L E -Df 10 84B 13 60,-2.7 62,-3.3 -2,-0.3 2,-0.8 -0.771 22.1-131.7 -91.1 129.0 8.8 28.0 12.9 24 24 A L E - f 0 85B 1 -15,-2.5 2,-0.6 -2,-0.4 62,-0.2 -0.777 37.3-172.6 -80.8 112.1 9.2 30.9 15.3 25 25 A D > + 0 0 14 60,-2.9 3,-1.6 -2,-0.8 62,-0.3 -0.843 29.6 177.7-125.5 97.4 12.1 29.4 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.701 85.5 62.6 -69.8 -16.9 13.4 31.0 20.4 27 27 A G T 3 S+ 0 0 18 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.465 89.2 85.8 -84.2 -0.3 15.9 28.1 20.9 28 28 A A < - 0 0 16 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.903 57.9-165.1-103.6 122.4 17.6 29.1 17.6 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.861 78.4 34.6 -66.5 -37.9 20.3 31.7 17.6 30 30 A N S S- 0 0 45 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.759 84.5-109.7-119.1 161.8 20.1 32.0 13.8 31 31 A T - 0 0 0 43,-0.5 45,-2.5 -2,-0.3 2,-0.4 -0.797 35.6-171.6 -86.8 127.3 17.5 31.9 11.0 32 32 A V E -gH 76 84B 5 52,-1.9 52,-3.1 -2,-0.4 2,-0.3 -0.996 2.1-173.1-132.5 122.0 17.9 28.7 8.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.882 29.7-102.2-117.3 147.1 15.9 28.1 5.7 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.153 68.0 -56.2 -58.5 159.8 15.7 25.1 3.4 35 35 A E S S+ 0 0 113 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.155 79.7 133.8 -50.2 125.5 17.7 25.1 0.1 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.937 55.1 -96.2-159.9 163.2 16.8 28.1 -2.1 37 37 A S - 0 0 99 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.702 37.0-180.0 -85.8 141.5 18.7 30.7 -4.1 38 38 A L - 0 0 10 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.968 28.6-108.4-133.4 152.0 19.3 34.2 -2.6 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.418 71.2 18.5 -79.7 161.8 21.1 37.1 -4.2 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.198 96.4 -19.7 81.3-164.7 24.6 38.4 -3.4 41 41 A R + 0 0 223 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.304 54.3 175.8 -80.6 159.2 27.6 37.1 -1.6 42 42 A W - 0 0 120 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.972 14.3-154.5-154.2 161.9 27.7 34.2 0.9 43 43 A K E -I 58 0B 109 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.969 30.5-100.1-138.7 152.9 30.2 32.2 2.9 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.376 41.1 172.6 -75.1 150.4 30.1 28.7 4.2 45 45 A K E -I 56 0B 70 11,-2.2 11,-3.1 -2,-0.1 2,-0.4 -0.980 26.1-135.5-147.0 155.0 29.3 28.0 7.9 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.970 22.0-170.4-112.3 136.5 28.6 25.0 10.0 47 47 A I E -I 54 0B 18 7,-2.4 7,-2.4 -2,-0.4 2,-0.2 -0.969 10.1-142.4-130.4 143.3 25.7 25.1 12.5 48 48 A G E +I 53 0B 36 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.465 24.1 158.9 -99.7 171.8 25.0 22.6 15.2 49 49 A G E > -I 52 0B 26 3,-1.3 3,-1.1 101,-0.2 102,-0.1 -0.814 60.0 -54.8-168.3-164.0 21.7 21.2 16.5 50 50 A I T 3 S+ 0 0 38 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.874 131.5 35.2 -59.8 -40.0 20.4 18.2 18.4 51 51 A G T 3 S- 0 0 28 99,-1.6 2,-0.3 101,-0.3 -1,-0.2 -0.060 122.9 -80.5-111.9 24.5 21.9 15.6 16.0 52 52 A G E < -I 49 0B 30 -3,-1.1 -3,-1.3 98,-0.3 2,-0.3 -0.863 67.3 -37.6 117.5-151.5 25.1 17.2 15.0 53 53 A F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.856 36.3-162.0-116.8 152.2 26.1 19.8 12.4 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.939 25.2-119.8-124.1 152.4 25.0 20.8 8.9 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.759 39.0 176.4 -86.9 134.2 26.9 22.9 6.4 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.2 -2,-0.4 2,-0.5 -0.856 32.9-116.4-130.6 165.6 25.0 26.1 5.3 57 57 A R E -IJ 44 77B 52 20,-2.6 20,-2.5 -2,-0.3 2,-0.6 -0.941 28.8-143.7 -99.9 128.9 25.5 29.1 3.2 58 58 A Q E -IJ 43 76B 33 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.5 -0.847 17.7-175.4 -96.4 114.9 25.5 32.4 5.2 59 59 A Y E - J 0 75B 9 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.952 11.8-151.7-108.4 130.6 23.9 35.3 3.4 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.657 67.4 21.2-101.4 160.3 24.0 38.7 5.1 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.915 77.1 159.5 54.9 52.4 21.6 41.7 4.9 62 62 A I E - J 0 73B 17 11,-2.8 11,-2.0 -3,-0.3 2,-0.5 -0.877 34.5-136.3-104.2 137.2 18.6 39.7 3.6 63 63 A I E + J 0 72B 107 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.785 25.3 178.0 -93.6 133.2 15.1 41.1 4.0 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.4 -2,-0.5 2,-0.6 -0.986 24.1-141.5-129.2 143.6 12.4 38.8 5.2 65 65 A E E -EJ 14 70B 73 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.6 -0.919 20.6-164.9-102.0 120.0 8.7 39.5 5.9 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.5 -2,-0.6 -53,-0.2 -0.948 69.5 -33.8-114.6 113.0 7.6 37.6 9.0 67 67 A A T 3 S- 0 0 40 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.837 129.7 -42.0 43.6 43.0 3.9 37.3 9.5 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.321 117.8 109.4 91.7 -7.3 3.6 40.8 8.0 69 69 A H E < - J 0 66B 73 -3,-2.5 -3,-3.0 2,-0.0 2,-0.3 -0.889 61.2-137.1-109.3 124.2 6.6 42.4 9.7 70 70 A K E + J 0 65B 162 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.552 29.7 165.5 -81.1 141.7 9.7 43.3 7.7 71 71 A A E - 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