==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEASE) 04-MAR-96 2UPJ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR K.D.WATENPAUGH,A.M.MULICHAK,M.N.JANAKIRAMAN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10053.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 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 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 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 79 0, 0.0 198,-1.1 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 154.3 29.9 38.8 4.7 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.865 360.0-166.2 -87.9 127.1 30.0 36.8 1.5 3 3 A I E -A 197 0A 36 194,-3.7 194,-2.3 -2,-0.6 2,-0.3 -0.950 11.2-145.2-116.9 143.5 29.3 33.2 2.5 4 4 A T E -A 196 0A 59 -2,-0.4 3,-0.5 192,-0.2 192,-0.1 -0.747 12.6-137.0-100.3 150.3 29.8 30.0 0.5 5 5 A L S S+ 0 0 2 190,-0.6 186,-0.3 -2,-0.3 185,-0.1 -0.210 77.9 100.8-104.7 44.0 27.5 27.0 0.7 6 6 A W S S+ 0 0 174 184,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.850 92.6 36.8 -85.7 -35.3 30.0 24.2 0.8 7 7 A Q S S- 0 0 138 -3,-0.5 0, 0.0 1,-0.1 0, 0.0 -0.578 113.5 -82.9-105.0 158.8 29.5 24.1 4.6 8 8 A R - 0 0 151 -2,-0.2 2,-1.8 1,-0.1 119,-0.1 -0.573 47.0-113.3 -64.3 138.6 26.1 24.7 6.2 9 9 A P + 0 0 4 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.541 51.6 170.7 -82.3 83.1 25.4 28.5 6.6 10 10 A L E -D 23 0B 69 -2,-1.8 2,-0.3 13,-0.3 13,-0.2 -0.736 10.1-178.0 -93.4 137.6 25.5 28.7 10.4 11 11 A V E -D 22 0B 8 11,-3.0 11,-3.1 -2,-0.3 2,-0.4 -0.954 28.3-121.9-133.0 151.7 25.6 32.0 12.4 12 12 A T E -D 21 0B 75 -2,-0.3 55,-1.6 9,-0.2 2,-0.4 -0.783 34.9-170.2 -88.8 136.7 25.8 32.9 16.0 13 13 A I E -DE 20 66B 0 7,-3.9 7,-3.1 -2,-0.4 2,-0.6 -0.989 18.9-141.7-131.6 148.1 22.7 34.9 17.1 14 14 A K E +DE 19 65B 94 51,-1.5 51,-1.4 -2,-0.4 2,-0.5 -0.915 30.3 166.9-113.4 106.1 22.0 36.8 20.3 15 15 A I E > -D 18 0B 0 3,-2.8 3,-0.9 -2,-0.6 49,-0.1 -0.923 65.8 -13.0-132.7 113.5 18.4 36.5 21.4 16 16 A G T 3 S- 0 0 61 -2,-0.5 -1,-0.2 47,-0.4 2,-0.1 0.897 130.7 -49.8 65.9 41.4 16.9 37.4 24.7 17 17 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.2 -3,-0.1 2,-0.2 -0.220 117.8 104.5 97.4 -36.5 20.4 37.6 26.2 18 18 A Q E < -D 15 0B 100 -3,-0.9 -3,-2.8 -2,-0.1 2,-0.4 -0.526 64.6-132.7 -90.4 142.3 21.7 34.2 25.0 19 19 A L E +D 14 0B 116 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.725 35.4 170.5 -87.3 135.9 24.1 33.4 22.1 20 20 A K E -D 13 0B 49 -7,-3.1 -7,-3.9 -2,-0.4 2,-0.5 -0.938 33.2-119.6-140.6 158.5 22.8 30.6 19.8 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.5 -9,-0.3 2,-0.3 -0.913 35.6 173.8 -99.6 133.0 23.7 29.0 16.5 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-3.0 -2,-0.5 2,-0.4 -0.941 31.4-117.9-136.1 159.3 21.2 29.2 13.8 23 23 A L E -Df 10 84B 12 60,-2.2 62,-2.3 -2,-0.3 2,-0.5 -0.856 22.1-133.3 -99.8 120.9 21.1 28.2 10.1 24 24 A L E + f 0 85B 0 -15,-3.1 2,-0.4 -2,-0.4 62,-0.2 -0.715 37.7 177.6 -68.6 121.4 20.5 31.1 7.5 25 25 A D > - 0 0 14 60,-2.2 3,-1.2 -2,-0.5 62,-0.3 -0.870 29.2-172.2-143.0 106.9 17.9 29.4 5.3 26 26 A T T 3 S+ 0 0 0 -2,-0.4 98,-0.2 1,-0.3 99,-0.1 0.421 84.8 70.0 -83.0 0.1 16.2 31.1 2.4 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.669 88.9 81.6 -80.5 -20.3 13.7 28.2 1.9 28 28 A A < - 0 0 16 -3,-1.2 59,-3.9 57,-0.2 60,-0.3 -0.744 57.8-169.4 -95.8 123.8 12.1 29.4 5.2 29 29 A D S S+ 0 0 43 -2,-0.6 59,-1.4 57,-0.3 2,-0.3 0.859 76.7 43.2 -77.3 -30.3 9.7 32.2 5.2 30 30 A D S S- 0 0 47 57,-0.2 2,-0.6 58,-0.1 57,-0.1 -0.891 82.9-117.4-119.1 148.5 9.7 32.4 9.0 31 31 A T E -g 75 0B 0 43,-0.7 45,-2.0 -2,-0.3 2,-0.5 -0.752 34.1-173.5 -85.1 121.1 12.4 32.2 11.8 32 32 A V E -gH 76 84B 7 52,-1.4 52,-3.1 -2,-0.6 2,-0.4 -0.982 2.5-166.1-119.8 119.4 11.8 29.1 14.0 33 33 A L E -g 77 0B 0 43,-3.2 45,-1.9 -2,-0.5 3,-0.3 -0.886 28.6-102.3-110.1 140.7 13.9 28.6 17.0 34 34 A E S S- 0 0 71 -2,-0.4 49,-0.1 1,-0.2 -1,-0.0 -0.259 70.2 -55.3 -54.7 153.6 14.1 25.5 19.1 35 35 A E S S+ 0 0 111 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 0.059 81.5 140.2 -43.3 111.0 12.1 25.5 22.3 36 36 A M - 0 0 19 -3,-0.3 2,-0.6 2,-0.0 -1,-0.1 -0.896 52.6 -88.8-145.8 178.9 13.1 28.4 24.5 37 37 A S - 0 0 106 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.832 36.7-178.5-103.3 117.2 11.6 31.1 26.8 38 38 A L - 0 0 9 -2,-0.6 2,-0.1 2,-0.1 39,-0.0 -0.955 25.5-125.8-120.7 125.8 10.5 34.3 25.3 39 39 A P S S+ 0 0 104 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.347 72.0 34.0 -63.0 142.9 9.1 37.1 27.4 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.3 19,-0.1 -2,-0.1 -0.499 96.4 -42.8 106.5-171.0 5.7 38.4 26.4 41 41 A R - 0 0 239 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.747 50.2-160.6 -99.4 147.9 2.4 36.9 24.9 42 42 A W E -I 59 0B 120 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.950 13.2-141.3-139.0 142.6 2.2 34.4 22.1 43 43 A K E -I 58 0B 143 15,-1.7 15,-2.7 -2,-0.3 13,-0.0 -0.901 29.8-119.1-105.6 125.9 -0.3 33.2 19.6 44 44 A P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.202 41.0 167.1 -62.5 152.0 -0.4 29.5 18.7 45 45 A K E -I 56 0B 76 11,-1.4 11,-3.1 2,-0.0 2,-0.4 -0.963 30.4-136.7-166.7 154.8 0.3 28.6 15.0 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.999 22.3-177.8-129.2 119.2 1.0 25.5 12.9 47 47 A I E -I 54 0B 19 7,-2.1 7,-2.7 -2,-0.4 2,-0.2 -0.982 12.9-145.1-119.9 140.2 3.7 25.8 10.1 48 48 A G E +I 53 0B 39 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.508 24.9 153.4 -98.2 162.5 4.7 23.1 7.7 49 49 A G E > -I 52 0B 24 3,-2.6 3,-1.3 -2,-0.2 2,-0.4 -0.775 63.2 -35.6-155.1-160.0 7.9 22.0 6.1 50 50 A I T 3 S+ 0 0 32 -2,-0.2 101,-2.2 1,-0.2 102,-0.5 -0.699 133.4 32.5 -69.1 127.6 9.4 18.9 4.7 51 51 A G T 3 S- 0 0 30 -2,-0.4 2,-0.3 128,-0.4 -1,-0.2 0.045 122.9 -84.5 107.7 -23.1 8.0 16.2 7.1 52 52 A G E < -I 49 0B 27 -3,-1.3 -3,-2.6 100,-0.1 2,-0.3 -0.914 68.8 -28.3 126.5-153.7 4.7 17.9 7.8 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.765 43.8-162.2-105.9 147.4 3.5 20.5 10.3 54 54 A I E -I 47 0B 20 -7,-2.7 -7,-2.1 -2,-0.3 2,-0.3 -0.951 23.5-118.0-124.7 151.5 4.7 21.6 13.7 55 55 A K E +I 46 0B 134 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.669 39.4 177.9 -88.4 132.5 3.0 23.6 16.5 56 56 A V E -I 45 0B 0 -11,-3.1 -11,-1.4 -2,-0.3 2,-0.6 -0.863 30.4-130.6-136.0 159.9 4.7 26.8 17.4 57 57 A R E -IJ 44 77B 54 20,-1.5 20,-1.5 -2,-0.3 2,-0.9 -0.975 27.0-145.9-120.0 115.3 4.2 29.7 19.7 58 58 A Q E -IJ 43 76B 34 -15,-2.7 -15,-1.7 -2,-0.6 2,-0.5 -0.696 15.6-174.5 -91.7 106.7 4.6 33.0 17.8 59 59 A Y E -IJ 42 75B 9 16,-1.4 16,-1.9 -2,-0.9 3,-0.3 -0.824 19.9-141.8 -86.7 138.7 6.1 35.9 19.7 60 60 A D E + 0 0 80 -19,-0.5 14,-0.1 -2,-0.5 -19,-0.1 -0.625 66.9 14.1-103.0 159.9 6.1 39.1 17.7 61 61 A Q E S+ 0 0 155 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.874 73.0 167.3 38.7 64.5 8.7 42.0 17.5 62 62 A I E - J 0 73B 25 11,-2.8 11,-1.3 -3,-0.3 2,-0.3 -0.814 31.9-132.3 -97.8 135.5 11.6 40.1 19.1 63 63 A L E + J 0 72B 94 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.732 30.5 179.6 -86.2 141.6 14.9 41.9 18.7 64 64 A I E - J 0 71B 1 7,-1.8 7,-2.4 -2,-0.3 2,-0.6 -0.993 26.6-143.4-147.9 141.2 17.8 39.6 17.5 65 65 A E E +EJ 14 70B 70 -51,-1.4 -51,-1.5 -2,-0.3 2,-0.5 -0.881 20.2 179.4-109.5 96.2 21.5 40.0 16.6 66 66 A I E > S-EJ 13 69B 0 3,-2.0 3,-1.4 -2,-0.6 -53,-0.2 -0.872 79.6 -22.7 -94.2 124.1 22.5 37.8 13.7 67 67 A C T 3 S- 0 0 59 -55,-1.6 2,-0.5 -2,-0.5 -1,-0.2 0.819 128.6 -49.7 30.4 55.1 26.2 38.4 13.0 68 68 A G T 3 S+ 0 0 51 -3,-0.3 2,-0.3 1,-0.2 -1,-0.3 -0.186 114.5 112.7 95.4 -40.7 26.2 41.8 14.7 69 69 A H E < - J 0 66B 84 -3,-1.4 -3,-2.0 -2,-0.5 2,-0.5 -0.524 61.4-136.9 -72.8 129.6 23.1 43.1 12.8 70 70 A K E + J 0 65B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.766 23.8 179.9 -93.9 126.6 19.9 43.8 14.8 71 71 A A E - J 0 64B 2 -7,-2.4 -7,-1.8 -2,-0.5 2,-0.4 -0.814 14.3-150.4-116.2 149.5 16.7 42.7 13.2 72 72 A I E + J 0 63B 81 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.943 43.9 89.7-118.7 152.2 13.2 43.0 14.6 73 73 A G E - 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