==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-AUG-89 4HVP . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.MILLER,J.SCHNEIDER,B.K.SATHYANARAYANA,M.V.TOTH,G.R.MARSHAL . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9554.0 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 . 13 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.2 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 . 10 5.0 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 3 1 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 1 1 3 1 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,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.8 -2.4 7.0 35.1 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.913 360.0-160.4-108.1 129.0 1.2 6.3 34.7 3 3 A I E -A 197 0A 36 194,-3.4 194,-2.4 -2,-0.5 2,-0.2 -0.928 2.7-153.1-119.0 130.9 2.3 3.2 32.8 4 4 A T E > -A 196 0A 76 -2,-0.5 3,-0.5 192,-0.2 192,-0.1 -0.456 16.0-132.0 -91.3 153.9 5.7 1.5 33.1 5 5 A L T 3 S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.179 79.7 100.6 -98.9 21.4 7.2 -0.5 30.2 6 6 A W T 3 S+ 0 0 179 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.684 95.8 34.0 -75.0 -20.7 8.4 -3.7 32.0 7 7 A Q S < S- 0 0 134 -3,-0.5 0, 0.0 1,-0.0 0, 0.0 -0.848 109.7 -78.0-124.6 167.7 5.1 -5.1 30.6 8 8 A R - 0 0 103 -2,-0.3 2,-2.6 1,-0.1 119,-0.1 -0.378 45.9-118.5 -58.7 133.3 3.2 -4.6 27.3 9 9 A P + 0 0 3 0, 0.0 15,-2.1 0, 0.0 2,-0.5 -0.422 54.1 167.6 -77.4 71.8 1.2 -1.3 27.6 10 10 A L E +D 23 0B 52 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.773 9.5 174.3-100.4 129.3 -2.1 -3.1 27.1 11 11 A V E -D 22 0B 16 11,-2.6 11,-3.1 -2,-0.5 2,-0.4 -0.913 31.7-116.4-129.6 155.9 -5.5 -1.5 27.8 12 12 A T E -D 21 0B 70 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.822 33.6-176.5 -95.8 136.3 -9.2 -2.3 27.4 13 13 A I E -DE 20 66B 1 7,-1.6 7,-3.2 -2,-0.4 2,-0.5 -0.881 22.3-133.9-126.5 147.0 -11.1 -0.0 25.0 14 14 A R E -DE 19 65B 105 51,-1.7 51,-1.5 -2,-0.3 5,-0.3 -0.932 13.5-172.5-104.4 134.8 -14.8 -0.0 24.2 15 15 A I - 0 0 8 3,-3.3 3,-0.3 -2,-0.5 4,-0.2 -0.070 65.3 -79.2-119.0 35.6 -15.5 0.1 20.5 16 16 A G S S+ 0 0 49 2,-0.5 2,-1.1 1,-0.3 3,-0.1 0.905 116.5 11.6 69.5 104.4 -19.2 0.5 21.3 17 17 A G S S+ 0 0 76 1,-0.1 -1,-0.3 0, 0.0 0, 0.0 -0.930 126.4 65.1 99.0 -86.1 -21.1 -2.4 22.2 18 18 A Q - 0 0 52 -2,-1.1 -3,-3.3 -3,-0.3 -2,-0.5 0.075 67.7-143.4 -77.0 158.2 -17.8 -4.4 22.5 19 19 A L E +D 14 0B 116 -5,-0.3 2,-0.3 -4,-0.2 -5,-0.2 -0.912 24.7 175.3-109.4 134.6 -14.7 -4.3 24.7 20 20 A K E -D 13 0B 53 -7,-3.2 -7,-1.6 -2,-0.4 2,-0.4 -0.831 31.6-117.8-137.4 172.9 -11.3 -5.0 23.3 21 21 A E E +D 12 0B 98 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.949 37.4 177.6-112.4 123.8 -7.6 -5.1 24.4 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-2.6 -2,-0.4 2,-0.6 -0.940 28.1-121.8-131.8 158.5 -5.3 -2.6 22.5 23 23 A L E -Df 10 84B 5 60,-1.8 62,-2.7 -2,-0.3 2,-0.6 -0.943 22.1-131.3-108.8 119.7 -1.6 -1.6 22.7 24 24 A L E - f 0 85B 1 -15,-2.1 2,-0.5 -2,-0.6 62,-0.2 -0.659 35.9-171.8 -66.4 112.8 -0.9 2.0 23.4 25 25 A D > + 0 0 3 60,-3.0 3,-1.7 -2,-0.6 62,-0.2 -0.840 31.4 179.3-134.6 107.0 1.7 2.6 20.7 26 26 A T T 3 S+ 0 0 0 -2,-0.5 61,-0.1 1,-0.3 98,-0.1 0.692 86.9 63.4 -58.1 -28.1 3.8 5.8 20.3 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.336 88.7 83.5 -87.2 4.4 5.5 4.2 17.3 28 28 A A < - 0 0 0 -3,-1.7 59,-2.3 57,-0.2 60,-0.2 -0.974 58.2-162.5-119.6 130.8 2.3 4.1 15.3 29 29 A D S S+ 0 0 23 -2,-0.5 59,-1.2 57,-0.2 -1,-0.2 0.931 78.4 30.1 -67.6 -47.9 1.0 7.0 13.3 30 30 A D S S- 0 0 51 56,-0.2 2,-0.4 57,-0.2 57,-0.1 -0.425 83.1-104.0-107.8 177.3 -2.5 5.5 13.1 31 31 A T - 0 0 1 43,-0.3 45,-2.4 54,-0.2 2,-0.4 -0.944 36.0-178.1-101.5 124.9 -4.9 3.2 14.9 32 32 A V E -gH 76 84B 0 52,-1.7 52,-3.7 -2,-0.4 2,-0.3 -0.967 2.4-174.2-134.8 133.8 -5.4 -0.4 13.6 33 33 A L E -g 77 0B 2 43,-2.4 45,-2.2 -2,-0.4 47,-0.2 -0.842 34.6 -91.3-121.4 153.1 -7.6 -3.1 14.9 34 34 A E - 0 0 68 -2,-0.3 -1,-0.1 43,-0.2 2,-0.0 -0.259 69.7 -66.3 -64.4 154.2 -8.1 -6.7 14.0 35 35 A E S S+ 0 0 112 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.219 78.7 142.7 -55.8 120.1 -10.7 -7.5 11.4 36 36 A M - 0 0 23 -3,-0.2 2,-0.3 -2,-0.0 -3,-0.1 -0.974 50.1 -99.9-150.4 161.9 -14.1 -6.5 12.8 37 37 A N - 0 0 139 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.707 37.9-177.1 -91.9 139.3 -17.4 -5.0 11.6 38 38 A L - 0 0 20 -2,-0.3 2,-0.8 2,-0.1 24,-0.0 -0.949 35.4-107.6-135.1 159.6 -18.1 -1.4 12.2 39 39 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.793 80.7 76.1 -83.3 109.3 -21.0 0.9 11.6 40 40 A G S S- 0 0 61 -2,-0.8 2,-0.3 22,-0.0 -2,-0.1 -0.996 79.8 -89.5 173.2-174.3 -19.7 3.1 8.7 41 41 A K - 0 0 160 -2,-0.3 19,-0.4 19,-0.1 2,-0.4 -0.897 50.6-157.3-117.2 143.8 -18.8 3.6 5.1 42 42 A W - 0 0 109 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.986 20.1-155.6-141.9 160.5 -15.2 2.7 4.2 43 43 A K E -I 58 0B 47 15,-1.4 15,-4.4 -2,-0.4 2,-0.3 -0.948 29.1-114.9-130.4 137.3 -12.3 3.2 1.9 44 44 A P E +I 57 0B 77 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.662 41.7 166.3 -78.2 133.5 -9.4 0.9 1.1 45 45 A K E -I 56 0B 95 11,-1.5 11,-3.5 -2,-0.3 2,-0.4 -0.844 28.7-127.2-139.0 166.7 -6.0 2.2 2.1 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.983 24.1-179.8-123.8 134.9 -2.5 0.7 2.6 47 47 A I E -I 54 0B 7 7,-1.6 7,-1.6 -2,-0.4 2,-0.3 -0.829 13.7-136.6-127.1 165.9 -0.2 1.0 5.7 48 48 A G E +I 53 0B 4 153,-2.8 5,-0.2 -2,-0.3 2,-0.2 -0.917 23.2 160.7-131.3 161.5 3.3 -0.2 6.6 49 49 A G E > -I 52 0B 7 3,-1.6 3,-0.5 101,-0.4 102,-0.1 -0.538 64.6 -59.2-146.6-166.0 5.2 -1.8 9.5 50 50 A I T 3 S+ 0 0 25 1,-0.2 101,-0.2 -2,-0.2 103,-0.1 0.742 130.5 46.0 -65.1 -32.3 8.5 -3.7 9.5 51 51 A G T 3 S- 0 0 28 99,-2.1 2,-0.3 101,-0.3 100,-0.3 0.606 117.2 -95.7 -88.5 -13.7 7.7 -6.5 7.2 52 52 A G E < -I 49 0B 26 98,-0.8 -3,-1.6 -3,-0.5 2,-0.2 -0.985 59.7 -18.3 146.1-149.6 6.0 -4.4 4.4 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.671 43.7-176.6-101.1 148.9 2.5 -3.1 3.2 54 54 A I E -I 47 0B 26 -7,-1.6 -7,-1.6 -2,-0.2 2,-0.5 -0.985 28.1-117.5-144.2 147.9 -1.0 -4.4 3.9 55 55 A K E +I 46 0B 144 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.813 40.5 167.5 -90.6 129.6 -4.4 -3.4 2.7 56 56 A V E -I 45 0B 6 -11,-3.5 -11,-1.5 -2,-0.5 2,-0.4 -0.663 30.2-119.5-127.6-172.5 -6.7 -2.1 5.4 57 57 A R E -IJ 44 77B 48 20,-1.4 20,-1.6 -13,-0.2 2,-0.4 -0.991 23.3-132.9-139.8 129.2 -10.1 -0.2 5.3 58 58 A Q E -IJ 43 76B 38 -15,-4.4 -15,-1.4 -2,-0.4 2,-0.5 -0.734 15.2-170.4 -90.6 136.2 -10.6 3.1 6.7 59 59 A Y E - J 0 75B 6 16,-2.1 16,-1.9 -2,-0.4 3,-0.4 -0.944 17.6-147.4-119.4 108.3 -13.5 4.2 9.0 60 60 A D E + 0 0 83 -2,-0.5 -19,-0.1 -19,-0.4 14,-0.1 -0.369 68.4 5.8 -73.8 146.7 -13.7 7.9 9.6 61 61 A Q E S+ 0 0 161 1,-0.2 13,-0.2 -2,-0.1 -1,-0.2 0.856 72.2 162.7 46.7 63.8 -15.0 9.4 12.9 62 62 A I E - J 0 73B 13 11,-3.0 11,-1.8 -3,-0.4 2,-0.3 -0.897 36.3-128.2-108.1 132.0 -15.5 6.4 15.3 63 63 A P E + J 0 72B 73 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.571 31.6 180.0 -81.1 134.3 -15.8 7.1 19.0 64 64 A V E - J 0 71B 5 7,-2.6 7,-2.0 -2,-0.3 2,-0.5 -0.965 20.6-148.0-131.4 149.6 -13.5 5.0 21.1 65 65 A E E -EJ 14 70B 57 -51,-1.5 -51,-1.7 -2,-0.4 2,-0.7 -0.972 11.4-166.0-126.5 111.1 -13.1 5.0 24.8 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.0 -2,-0.5 -53,-0.2 -0.915 76.7 -27.7 -97.1 104.1 -9.5 4.2 25.9 67 67 A X T 3 S- 0 0 55 -55,-1.5 -1,-0.2 -2,-0.7 -54,-0.1 0.918 128.3 -46.4 53.5 47.0 -9.5 3.5 29.6 68 68 A G T 3 S+ 0 0 54 -3,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.621 115.1 122.2 75.8 2.0 -12.5 5.6 30.2 69 69 A H E < - J 0 66B 70 -3,-2.0 -3,-2.9 2,-0.0 2,-0.3 -0.873 59.1-130.4-104.5 142.3 -11.0 8.5 28.1 70 70 A K E + J 0 65B 104 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.759 31.4 165.5 -90.3 134.9 -13.0 9.6 25.1 71 71 A A E - 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