==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-APR-13 4K4Q . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.TIEFENBRUNN,C.D.STOUT . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9986.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 71 35.9 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 3 2 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,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.4 8.6 -23.8 41.8 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.978 360.0-161.3-112.9 121.7 10.4 -21.4 39.4 3 3 A I E -A 197 0A 29 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.905 2.3-156.3-113.3 117.7 9.6 -22.1 35.8 4 4 A T - 0 0 94 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.427 16.7-131.9 -83.1 167.0 11.9 -20.8 33.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.130 73.2 108.7-118.4 19.6 10.5 -20.3 29.5 6 6 A A S S+ 0 0 78 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.844 95.2 25.9 -61.9 -32.9 12.9 -22.0 27.1 7 7 A K S S- 0 0 160 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.807 113.2 -70.6-120.1 168.6 10.2 -24.6 26.7 8 8 A R - 0 0 122 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.296 49.5-116.4 -55.0 139.1 6.5 -24.5 27.1 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.461 52.0 166.0 -82.7 70.1 5.5 -24.1 30.8 10 10 A L E +D 23 0B 71 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.708 7.7 173.8 -86.6 133.3 3.7 -27.4 31.0 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.902 35.4-101.7-132.6 162.0 2.8 -28.7 34.5 12 12 A T E +D 21 0B 74 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.700 41.8 179.1 -86.9 135.2 0.8 -31.7 35.6 13 13 A I E -DE 20 66B 3 7,-3.2 7,-2.4 -2,-0.4 2,-0.4 -0.859 21.9-138.0-124.9 164.8 -2.7 -31.0 36.8 14 14 A K E +DE 19 65B 122 51,-2.0 51,-2.0 -2,-0.3 2,-0.3 -0.998 35.9 146.7-123.6 128.2 -5.6 -33.1 38.2 15 15 A I E > +D 18 0B 4 3,-2.5 3,-1.6 -2,-0.4 49,-0.1 -0.955 61.5 9.2-158.5 143.2 -9.1 -32.5 37.0 16 16 A G T 3 S- 0 0 40 47,-0.4 21,-0.1 -2,-0.3 3,-0.1 0.813 128.2 -60.4 57.8 33.6 -12.3 -34.5 36.4 17 17 A G T 3 S+ 0 0 68 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.571 116.8 111.8 74.2 11.5 -10.5 -37.6 37.9 18 18 A Q E < -D 15 0B 83 -3,-1.6 -3,-2.5 2,-0.0 2,-0.4 -0.942 64.6-135.3-126.6 136.1 -7.9 -37.3 35.2 19 19 A L E +D 14 0B 135 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.733 38.8 166.0 -83.4 135.9 -4.2 -36.5 35.3 20 20 A K E -D 13 0B 39 -7,-2.4 -7,-3.2 -2,-0.4 2,-0.4 -0.966 38.2-117.1-147.0 159.2 -3.2 -34.1 32.5 21 21 A E E -D 12 0B 97 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.838 38.2-178.0 -94.0 140.3 -0.5 -31.8 31.3 22 22 A A E -Df 11 83B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.5 -0.991 27.0-116.8-143.0 153.0 -1.4 -28.1 31.1 23 23 A L E -Df 10 84B 7 60,-3.0 62,-3.3 -2,-0.3 2,-0.9 -0.730 20.1-135.8 -90.1 124.4 0.1 -24.8 30.0 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.7 -2,-0.5 62,-0.1 -0.735 35.9-170.0 -78.8 107.4 0.5 -22.1 32.7 25 25 A D > + 0 0 16 60,-2.8 3,-1.6 -2,-0.9 62,-0.3 -0.814 31.0 178.0-122.4 97.8 -0.7 -19.3 30.5 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.659 85.9 62.0 -68.0 -18.3 -0.4 -15.6 31.5 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.311 88.4 88.5 -87.7 7.1 -2.0 -14.6 28.2 28 28 A A < - 0 0 16 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.934 54.4-168.5-110.9 120.9 -5.3 -16.4 29.0 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.870 80.1 32.0 -62.8 -38.5 -8.0 -14.7 31.0 30 30 A D S S- 0 0 49 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.684 85.6-107.9-123.9 163.5 -9.8 -18.0 31.4 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.857 34.4-172.9 -97.4 129.5 -8.9 -21.7 31.8 32 32 A V E -gH 76 84B 7 52,-1.6 52,-3.2 -2,-0.5 2,-0.3 -0.985 1.4-167.0-131.4 121.9 -9.7 -23.9 28.8 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.1 -2,-0.4 47,-0.3 -0.770 28.5-100.6-109.1 152.6 -9.4 -27.7 28.7 34 34 A E - 0 0 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.207 69.0 -58.5 -61.1 156.1 -9.4 -30.1 25.9 35 35 A E S S+ 0 0 115 43,-0.4 2,-0.3 45,-0.3 -1,-0.2 -0.115 84.4 125.3 -42.6 123.3 -12.7 -32.0 25.2 36 36 A M - 0 0 20 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.943 58.9 -93.3-165.0 169.5 -13.7 -34.0 28.3 37 37 A N + 0 0 124 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.797 36.8 179.3 -93.3 144.8 -16.7 -34.3 30.7 38 38 A L - 0 0 3 -2,-0.4 4,-0.1 2,-0.2 2,-0.1 -0.962 35.5 -96.1-134.2 155.2 -17.0 -32.3 33.8 39 39 A P S S+ 0 0 94 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.404 80.6 49.2 -71.0 151.2 -19.8 -32.3 36.4 40 40 A G S S- 0 0 64 19,-0.1 2,-0.8 -2,-0.1 -2,-0.2 -0.301 90.5 -74.5 111.3 163.7 -22.6 -29.7 36.2 41 41 A R - 0 0 248 -2,-0.1 19,-0.2 19,-0.0 17,-0.0 -0.886 58.5-139.3 -99.6 110.0 -24.9 -28.3 33.6 42 42 A W - 0 0 124 -2,-0.8 17,-0.2 -4,-0.1 -2,-0.1 -0.158 7.4-141.8 -72.5 161.2 -22.8 -26.0 31.5 43 43 A K E -I 58 0B 80 15,-1.8 15,-3.0 0, 0.0 2,-0.1 -0.920 28.2-106.8-113.4 147.5 -23.5 -22.6 30.0 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.414 40.8 178.5 -70.8 149.6 -22.3 -21.4 26.6 45 45 A K E -I 56 0B 70 11,-2.0 11,-3.5 -2,-0.1 2,-0.4 -0.982 22.8-138.0-151.6 142.0 -19.4 -19.0 26.4 46 46 A M E -I 55 0B 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.843 22.0-177.6 -96.1 135.1 -17.5 -17.3 23.6 47 47 A I E -I 54 0B 18 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.971 12.7-144.3-129.1 153.4 -13.7 -16.9 23.9 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.920 26.8 148.0-122.4 140.8 -11.4 -15.2 21.5 49 49 A G E > -I 52 0B 29 3,-3.0 3,-2.0 -2,-0.4 2,-0.2 -0.754 59.3 -42.8-145.0-168.9 -7.8 -16.1 20.4 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-2.4 -2,-0.2 102,-0.7 -0.494 131.3 28.7 -59.2 131.8 -5.5 -15.9 17.5 51 51 A G T 3 S- 0 0 32 128,-0.3 2,-0.3 100,-0.3 102,-0.3 0.215 124.3 -85.4 97.1 -17.7 -7.6 -16.9 14.5 52 52 A G E < -I 49 0B 26 -3,-2.0 -3,-3.0 100,-0.1 2,-0.3 -0.863 65.3 -23.8 126.9-151.0 -10.9 -15.6 16.1 53 53 A F E -I 48 0B 152 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.744 41.3-172.1-107.4 148.8 -13.7 -16.7 18.4 54 54 A I E -I 47 0B 30 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.5 -0.956 24.6-123.4-132.3 155.5 -15.0 -20.1 19.4 55 55 A K E +I 46 0B 148 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.2 -0.869 39.8 170.0 -98.9 128.3 -18.0 -21.2 21.4 56 56 A V E -I 45 0B 6 -11,-3.5 -11,-2.0 -2,-0.5 2,-0.4 -0.718 34.6 -96.8-131.8 176.7 -17.1 -23.4 24.4 57 57 A R E -IJ 44 77B 46 20,-2.7 20,-2.4 -2,-0.2 2,-0.5 -0.873 28.8-148.5-103.6 134.0 -18.8 -24.8 27.5 58 58 A Q E -IJ 43 76B 40 -15,-3.0 -15,-1.8 -2,-0.4 2,-0.5 -0.911 12.8-174.6-105.9 123.0 -18.5 -23.1 30.9 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.8 -2,-0.5 3,-0.4 -0.972 11.3-155.9-113.9 125.7 -18.4 -25.2 34.1 60 60 A D E + 0 0 75 -2,-0.5 14,-0.2 14,-0.2 13,-0.0 -0.556 67.4 26.1 -95.4 161.8 -18.5 -23.4 37.4 61 61 A Q E S+ 0 0 160 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.834 78.6 162.5 60.9 38.4 -17.3 -24.5 40.8 62 62 A I E - J 0 73B 9 11,-2.8 11,-2.2 -3,-0.4 2,-0.4 -0.748 33.6-134.5 -94.4 133.9 -14.7 -27.0 39.4 63 63 A L E + J 0 72B 124 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.703 29.1 172.1 -84.6 134.5 -11.9 -28.3 41.5 64 64 A I E - J 0 71B 5 7,-2.5 7,-2.8 -2,-0.4 2,-0.4 -0.995 21.0-151.9-141.8 143.2 -8.4 -28.4 40.0 65 65 A E E -EJ 14 70B 96 -51,-2.0 -51,-2.0 -2,-0.3 2,-0.5 -0.977 10.1-172.5-117.1 136.1 -5.0 -29.2 41.5 66 66 A I E > S-EJ 13 69B 0 3,-2.3 3,-1.7 -2,-0.4 -53,-0.2 -0.942 74.1 -30.5-132.7 103.5 -1.9 -27.6 40.0 67 67 A C T 3 S- 0 0 56 -55,-1.4 -1,-0.1 -2,-0.5 -54,-0.1 0.932 126.5 -46.1 46.9 53.0 1.4 -28.9 41.3 68 68 A G T 3 S+ 0 0 59 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.444 113.3 120.1 75.9 -0.8 -0.1 -29.6 44.7 69 69 A H E < - 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