==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-MAY-10 3MWS . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.M.SAYER,J.AGNISWAMY,I.T.WEBER,J.M.LOUIS . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 37 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 4 1 0 0 2 0 4 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 60 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.0 12.0 9.3 19.2 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.987 360.0-161.6-123.3 112.1 11.6 12.9 18.3 3 3 A I E -A 197 0A 31 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.884 3.4-151.5-107.2 119.0 13.0 13.4 14.8 4 4 A T - 0 0 78 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.305 15.3-131.2 -76.9 176.1 13.9 16.8 13.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.086 72.3 111.0-122.9 19.6 13.7 17.6 9.8 6 6 A W S S+ 0 0 170 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.792 93.0 26.4 -65.9 -27.7 17.0 19.3 9.0 7 7 A Q S S- 0 0 153 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.867 112.4 -76.6-124.0 163.9 17.8 16.1 7.0 8 8 A R - 0 0 107 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.361 47.0-117.9 -56.3 133.0 15.4 13.7 5.3 9 9 A P + 0 0 5 0, 0.0 15,-3.1 0, 0.0 2,-0.5 -0.501 52.0 162.8 -76.4 78.0 13.8 11.4 8.0 10 10 A V E +D 23 0B 60 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.860 9.8 174.7 -97.2 127.6 15.2 8.2 6.6 11 11 A I E -D 22 0B 18 11,-2.6 11,-2.3 -2,-0.5 2,-0.4 -0.912 34.1-108.0-130.2 158.9 15.1 5.2 9.0 12 12 A T E +D 21 0B 94 -2,-0.3 55,-0.4 9,-0.2 2,-0.3 -0.688 43.2 173.6 -86.4 135.3 15.9 1.6 8.7 13 13 A V E -D 20 0B 3 7,-3.2 7,-2.8 -2,-0.4 2,-0.6 -0.970 33.6-124.5-136.7 155.6 12.9 -0.7 8.8 14 14 A K E -DE 19 65B 97 51,-2.6 51,-2.4 -2,-0.3 2,-0.5 -0.903 27.2-172.5-104.6 121.4 12.2 -4.4 8.3 15 15 A I E > -DE 18 64B 0 3,-3.1 3,-2.4 -2,-0.6 49,-0.2 -0.966 63.9 -42.8-116.6 112.0 9.6 -4.9 5.5 16 16 A G T 3 S- 0 0 26 47,-3.0 22,-0.1 -2,-0.5 49,-0.1 -0.460 126.7 -25.4 60.7-127.6 8.5 -8.5 5.3 17 17 A K T 3 S+ 0 0 96 20,-0.3 2,-0.4 -2,-0.2 -1,-0.3 0.396 123.3 89.1 -96.8 7.5 11.7 -10.5 5.7 18 18 A E E < -D 15 0B 60 -3,-2.4 -3,-3.1 19,-0.1 2,-0.4 -0.877 67.6-135.1-117.8 131.9 14.0 -7.7 4.4 19 19 A V E +D 14 0B 97 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.661 39.9 160.7 -74.4 130.5 15.8 -4.8 6.1 20 20 A R E -D 13 0B 50 -7,-2.8 -7,-3.2 -2,-0.4 2,-0.3 -0.923 37.2-121.3-140.1 165.6 15.4 -1.6 4.0 21 21 A E E +D 12 0B 115 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.2 -0.849 35.4 174.3-103.0 153.2 15.8 2.1 4.5 22 22 A A E -D 11 0B 1 -11,-2.3 -11,-2.6 -2,-0.3 2,-0.5 -0.995 32.0-111.0-158.5 155.0 12.8 4.4 3.9 23 23 A L E -Df 10 84B 5 60,-2.6 62,-3.0 -2,-0.3 2,-0.7 -0.742 28.0-128.3 -90.1 124.8 11.7 8.0 4.2 24 24 A L E - f 0 85B 1 -15,-3.1 2,-0.6 -2,-0.5 62,-0.2 -0.675 36.5-173.3 -76.5 112.2 9.0 8.8 6.8 25 25 A D > + 0 0 14 60,-2.9 3,-1.6 -2,-0.7 62,-0.3 -0.878 29.6 179.6-125.7 95.7 6.6 10.7 4.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.682 88.2 60.3 -65.4 -18.5 3.5 12.5 6.1 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.380 90.0 84.3 -87.1 0.1 2.6 13.6 2.6 28 28 A A < - 0 0 15 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.903 60.4-162.3-103.9 127.1 2.3 10.0 1.4 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.872 77.9 27.9 -68.6 -35.9 -1.0 8.2 1.9 30 30 A D S S- 0 0 46 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.842 85.0-104.3-133.8 161.5 0.6 4.8 1.3 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.728 35.1-170.7 -89.2 131.7 3.9 3.1 1.7 32 32 A V E -gH 76 84B 5 52,-1.6 52,-3.0 -2,-0.4 2,-0.4 -0.998 5.3-179.3-135.1 125.8 5.9 2.5 -1.6 33 33 A I E -g 77 0B 0 43,-2.7 45,-1.8 -2,-0.4 2,-0.5 -0.964 22.1-131.9-124.5 139.0 9.0 0.4 -2.0 34 34 A E S S- 0 0 77 -2,-0.4 49,-0.1 1,-0.2 43,-0.1 -0.816 78.9 -6.3 -91.3 131.7 11.1 -0.2 -5.1 35 35 A E S S+ 0 0 149 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.989 82.1 146.8 55.8 79.9 12.1 -3.8 -5.8 36 36 A I - 0 0 4 -3,-0.3 2,-0.6 2,-0.0 -1,-0.2 -0.978 45.6-130.8-146.2 137.7 11.0 -6.0 -3.0 37 37 A Q + 0 0 110 -2,-0.3 2,-0.4 40,-0.0 -20,-0.3 -0.752 34.3 176.7 -80.0 110.8 9.8 -9.6 -2.9 38 38 A L - 0 0 20 -2,-0.6 2,-0.2 2,-0.1 -2,-0.0 -0.935 24.4-121.5-122.2 149.4 6.7 -9.7 -0.9 39 39 A E + 0 0 169 -2,-0.4 2,-0.1 20,-0.0 -23,-0.0 -0.469 64.9 35.5 -90.6 162.2 4.5 -12.7 -0.3 40 40 A G S S- 0 0 61 -2,-0.2 2,-0.1 19,-0.1 -2,-0.1 -0.284 92.7 -42.3 93.3 178.2 0.9 -13.2 -1.2 41 41 A K - 0 0 198 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.479 53.8-166.4 -79.7 156.3 -1.4 -12.0 -3.9 42 42 A W E -I 59 0B 127 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.936 12.3-145.0-140.5 161.8 -1.3 -8.5 -5.3 43 43 A K E -I 58 0B 102 15,-1.5 15,-3.2 -2,-0.3 2,-0.2 -0.978 27.9-112.3-129.1 141.6 -3.4 -6.2 -7.5 44 44 A P E +I 57 0B 75 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.556 43.5 164.0 -73.8 138.6 -2.2 -3.6 -10.0 45 45 A K E -I 56 0B 62 11,-2.2 11,-2.7 -2,-0.2 2,-0.4 -0.912 29.7-132.2-140.3 163.6 -2.9 0.1 -9.1 46 46 A M E -I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.948 19.3-169.8-112.9 148.6 -1.6 3.5 -10.2 47 47 A I E -I 54 0B 32 7,-2.3 7,-2.5 -2,-0.4 2,-0.4 -0.929 9.7-145.2-131.1 155.1 -0.5 6.2 -7.8 48 48 A G E +I 53 0B 47 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.930 21.1 162.2-125.4 149.6 0.3 9.8 -8.6 49 49 A G E > -I 52 0B 21 3,-2.5 3,-1.5 101,-0.5 100,-0.1 -0.577 60.0 -52.8-143.9-158.1 2.7 12.3 -7.3 50 50 A I T 3 S+ 0 0 30 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.844 131.7 36.6 -63.5 -27.8 4.1 15.5 -8.4 51 51 A G T 3 S- 0 0 21 99,-1.4 2,-0.3 1,-0.3 -1,-0.3 0.123 121.8 -84.0-117.7 22.0 5.4 14.4 -11.8 52 52 A G E < -I 49 0B 23 -3,-1.5 -3,-2.5 98,-0.4 -1,-0.3 -0.786 63.6 -32.6 119.8-154.1 2.7 12.1 -12.8 53 53 A F E -I 48 0B 152 -2,-0.3 2,-0.3 98,-0.2 -5,-0.3 -0.709 35.1-165.8-108.2 152.9 1.7 8.5 -12.2 54 54 A I E -I 47 0B 16 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.5 -0.949 24.6-121.4-127.5 154.9 3.5 5.1 -11.6 55 55 A K E +I 46 0B 137 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.829 37.2 179.3 -93.9 128.8 2.1 1.6 -11.8 56 56 A V E -I 45 0B 3 -11,-2.7 -11,-2.2 -2,-0.5 2,-0.5 -0.829 31.4-120.6-125.3 164.1 2.5 -0.4 -8.6 57 57 A R E -IJ 44 77B 81 20,-2.3 20,-2.6 -2,-0.3 2,-0.6 -0.940 29.6-143.4 -99.8 125.8 1.7 -3.9 -7.2 58 58 A Q E -IJ 43 76B 25 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.856 18.5-176.4 -95.6 120.5 -0.5 -3.7 -4.1 59 59 A Y E -IJ 42 75B 13 16,-2.6 16,-2.4 -2,-0.6 3,-0.3 -0.944 9.7-155.4-112.3 130.7 0.2 -6.2 -1.4 60 60 A D E + 0 0 83 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.645 66.9 27.0 -99.2 162.1 -2.0 -6.3 1.7 61 61 A N E S+ 0 0 134 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.861 73.3 159.7 62.6 42.5 -1.1 -7.6 5.1 62 62 A V E - J 0 73B 10 11,-2.7 11,-2.2 -3,-0.3 2,-0.4 -0.760 36.7-129.5 -94.5 135.5 2.6 -7.0 5.1 63 63 A T E - J 0 72B 74 -2,-0.4 -47,-3.0 9,-0.2 2,-0.4 -0.712 25.5-175.0 -89.6 138.4 4.4 -6.8 8.4 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.3 -2,-0.4 2,-0.5 -0.974 11.2-158.6-131.6 133.1 6.7 -3.8 9.0 65 65 A D E -EJ 14 70B 44 -51,-2.4 -51,-2.6 -2,-0.4 2,-0.6 -0.987 9.9-178.4-117.3 117.4 9.0 -3.3 12.0 66 66 A I E > S- J 0 69B 2 3,-3.1 3,-2.4 -2,-0.5 -53,-0.1 -0.934 74.6 -35.9-116.1 105.9 10.0 0.3 12.7 67 67 A Q T 3 S- 0 0 106 -2,-0.6 3,-0.1 -55,-0.4 -1,-0.1 0.873 125.2 -43.7 49.8 42.2 12.3 0.6 15.7 68 68 A G T 3 S+ 0 0 43 1,-0.3 2,-0.6 0, 0.0 -1,-0.3 0.268 112.5 118.6 95.9 -17.5 10.5 -2.1 17.5 69 69 A R E < - J 0 66B 84 -3,-2.4 -3,-3.1 24,-0.0 2,-0.3 -0.808 52.1-155.2 -89.5 121.6 7.0 -0.9 16.6 70 70 A K E + J 0 65B 137 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.746 18.8 168.3-100.6 142.2 5.4 -3.6 14.6 71 71 A A E - J 0 64B 6 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.4 -0.974 22.1-147.5-149.0 156.1 2.5 -2.9 12.2 72 72 A V E + J 0 63B 78 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.988 42.6 101.3-124.7 137.9 0.7 -4.8 9.4 73 73 A G E - 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