==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDORLASE/HYDORLASE INHIBITOR 30-JUN-11 3SO9 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.WANG,Z.LIU,S.J.BRUNZELLE,L.C.KOVARI,I.A.KOVARI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10408.0 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 . 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 . 33 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 1 3 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 0 101 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 114.7 21.1 13.8 -6.5 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.976 360.0-165.1-111.1 114.1 19.4 13.2 -9.8 3 3 A I E -A 197 0A 37 194,-2.9 194,-2.7 -2,-0.5 2,-0.0 -0.894 9.9-145.0-117.5 125.5 20.6 9.9 -11.0 4 4 A T E -A 196 0A 81 -2,-0.6 3,-0.4 192,-0.2 192,-0.2 -0.242 15.5-129.3 -77.7 163.6 20.3 8.4 -14.4 5 5 A L S S+ 0 0 2 190,-0.6 186,-0.2 1,-0.2 185,-0.1 -0.131 73.5 109.0-114.1 37.4 19.7 4.7 -15.1 6 6 A W S S+ 0 0 176 2,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.744 90.5 27.3 -77.3 -22.2 22.4 3.8 -17.6 7 7 A K S S- 0 0 165 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.662 110.7 -71.8-123.0 173.9 24.1 1.8 -14.8 8 8 A R - 0 0 107 -2,-0.2 2,-2.9 1,-0.1 119,-0.1 -0.668 49.5-123.5 -67.2 122.1 22.9 0.1 -11.7 9 9 A P + 0 0 8 0, 0.0 15,-2.4 0, 0.0 2,-0.5 -0.378 47.4 171.6 -66.9 68.6 21.9 2.9 -9.3 10 10 A I E +D 23 0B 58 -2,-2.9 2,-0.2 13,-0.2 13,-0.2 -0.727 6.2 179.4 -88.3 126.2 24.3 1.6 -6.6 11 11 A V E -D 22 0B 23 11,-2.4 11,-2.4 -2,-0.5 2,-0.2 -0.758 31.6 -97.4-119.3 166.7 24.8 3.7 -3.6 12 12 A T E -D 21 0B 65 -2,-0.2 55,-1.0 9,-0.2 2,-0.3 -0.587 40.3-176.9 -80.5 146.8 26.8 3.5 -0.3 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.7 -2,-0.2 2,-0.5 -0.995 14.6-146.8-146.6 146.0 25.1 2.3 2.8 14 14 A K E +DE 19 65B 90 51,-2.0 51,-1.6 -2,-0.3 2,-0.3 -0.951 21.5 162.7-121.8 122.4 26.1 1.8 6.4 15 15 A I E > S-D 18 0B 1 3,-2.2 3,-4.6 -2,-0.5 22,-0.2 -0.998 73.0 -5.2-130.8 145.7 24.9 -0.8 8.9 16 16 A G T 3 S- 0 0 61 47,-0.4 3,-0.1 -2,-0.3 -1,-0.1 0.783 130.0 -58.9 48.6 27.8 26.5 -2.0 12.2 17 17 A G T 3 S+ 0 0 66 1,-0.3 2,-0.6 0, 0.0 -1,-0.3 0.627 110.9 133.1 70.9 15.0 29.3 0.4 11.3 18 18 A Q E < -D 15 0B 73 -3,-4.6 -3,-2.2 19,-0.1 2,-0.5 -0.874 50.2-145.2 -97.5 120.5 29.8 -1.7 8.1 19 19 A L E +D 14 0B 118 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.714 37.2 144.4 -76.5 124.0 30.2 0.2 4.9 20 20 A K E -D 13 0B 40 -7,-2.7 -7,-3.1 -2,-0.5 2,-0.4 -0.864 40.8-115.3-138.0-170.9 28.6 -1.7 2.0 21 21 A E E -D 12 0B 120 -2,-0.3 2,-0.3 -9,-0.3 62,-0.3 -0.983 26.2-173.9-134.2 141.2 26.8 -0.8 -1.2 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.4 -2,-0.4 2,-0.3 -0.980 28.5-106.1-141.6 146.3 23.2 -1.4 -2.4 23 23 A L E -Df 10 84B 4 60,-2.9 62,-2.9 -2,-0.3 2,-1.5 -0.509 27.3-130.6 -70.0 127.8 20.9 -1.0 -5.3 24 24 A L E - f 0 85B 1 -15,-2.4 2,-0.6 -2,-0.3 62,-0.1 -0.675 40.2-170.7 -74.8 90.5 18.3 1.7 -5.1 25 25 A N + 0 0 16 60,-1.6 3,-0.4 -2,-1.5 65,-0.1 -0.775 30.0 177.7-102.3 118.3 15.5 -0.6 -6.2 26 26 A T S S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 98,-0.1 0.573 83.3 63.1 -92.7 -6.4 12.1 0.7 -7.0 27 27 A G S S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.410 94.0 71.6 -96.3 0.0 10.8 -2.8 -7.9 28 28 A A - 0 0 19 -3,-0.4 59,-1.9 57,-0.1 60,-0.1 -0.978 57.5-169.1-113.9 127.3 11.4 -4.1 -4.4 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.9 57,-0.3 2,-0.2 0.833 76.3 56.6 -72.7 -35.7 9.1 -3.0 -1.6 30 30 A D S S- 0 0 58 57,-0.2 2,-0.5 56,-0.2 57,-0.1 -0.632 84.7-119.1-102.5 159.6 11.5 -4.5 1.0 31 31 A T E -g 75 0B 0 43,-0.7 45,-2.1 -2,-0.2 2,-0.4 -0.801 33.1-174.3 -97.8 126.4 15.1 -4.0 1.7 32 32 A V E -gH 76 84B 6 52,-3.2 52,-2.9 -2,-0.5 2,-0.3 -0.974 6.1-179.3-133.1 120.5 17.2 -7.1 1.3 33 33 A L E -g 77 0B 0 43,-2.0 45,-1.7 -2,-0.4 3,-0.1 -0.893 27.0-134.6-122.1 149.3 20.9 -7.5 2.1 34 34 A E S S- 0 0 97 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.996 82.1 -7.9 -69.2 -67.6 23.1 -10.6 1.8 35 35 A E + 0 0 150 42,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.932 62.8 172.6-123.0 152.4 24.9 -10.6 5.1 36 36 A V - 0 0 25 -2,-0.3 2,-1.0 -3,-0.1 -20,-0.1 -0.959 34.1-127.7-140.2 154.2 25.1 -8.3 8.0 37 37 A N + 0 0 112 -2,-0.3 -19,-0.1 -22,-0.2 -2,-0.0 -0.846 43.7 159.6 -92.0 85.0 26.7 -8.4 11.4 38 38 A L - 0 0 43 -2,-1.0 -2,-0.1 2,-0.1 4,-0.0 -0.923 46.4-118.8-103.9 145.5 23.7 -7.4 13.4 39 39 A P - 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.743 65.4 -33.3 -68.8 -36.5 24.2 -8.6 17.0 40 40 A G S S+ 0 0 36 1,-0.2 2,-0.2 -3,-0.0 -2,-0.1 0.117 91.3 43.7-142.8-115.9 21.4 -11.1 17.8 41 41 A R - 0 0 219 1,-0.0 2,-0.3 18,-0.0 -1,-0.2 -0.362 46.4-178.4 -63.8 127.9 17.7 -12.1 17.3 42 42 A W - 0 0 119 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.836 20.9-125.3-119.3 164.4 16.0 -12.1 13.9 43 43 A K E -I 58 0B 80 15,-2.4 15,-3.9 -2,-0.3 2,-0.3 -0.894 26.1-110.1-115.0 136.0 12.5 -12.9 12.8 44 44 A P E +I 57 0B 87 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.492 44.5 172.7 -64.0 127.8 11.4 -15.5 10.2 45 45 A K E -I 56 0B 70 11,-1.8 11,-1.8 -2,-0.3 2,-0.4 -0.872 24.6-146.9-137.6 155.4 10.0 -13.9 7.0 46 46 A L E +I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.991 17.8 173.2-126.7 124.2 8.8 -14.9 3.6 47 47 A I E -I 54 0B 22 7,-1.5 7,-2.4 -2,-0.4 2,-0.5 -0.948 22.1-139.8-119.6 147.6 9.1 -12.8 0.5 48 48 A G E +I 53 0B 46 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.920 22.6 179.4-101.8 133.3 8.4 -13.8 -3.1 49 49 A G E > -I 52 0B 26 3,-3.0 3,-0.6 -2,-0.5 102,-0.1 -0.359 50.9 -73.7-108.5-156.5 10.6 -12.7 -5.9 50 50 A I T 3 S+ 0 0 41 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.719 129.5 41.2 -76.8 -20.8 10.5 -13.4 -9.6 51 51 A G T 3 S- 0 0 29 99,-1.6 2,-0.3 1,-0.3 100,-0.2 0.327 123.9 -72.2-113.5 4.9 11.7 -17.0 -9.3 52 52 A G E < -I 49 0B 25 98,-0.6 -3,-3.0 -3,-0.6 2,-0.4 -0.950 67.3 -39.3 141.0-158.1 9.7 -18.1 -6.2 53 53 A F E -I 48 0B 170 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.879 48.9-169.9-113.8 137.7 9.6 -17.7 -2.5 54 54 A V E -I 47 0B 17 -7,-2.4 -7,-1.5 -2,-0.4 2,-0.3 -0.935 24.9-117.1-129.9 146.9 12.6 -17.5 -0.1 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.675 40.5 174.0 -78.8 136.2 13.3 -17.6 3.6 56 56 A V E -I 45 0B 7 -11,-1.8 -11,-1.8 -2,-0.3 2,-0.6 -0.994 33.5-113.8-148.3 148.9 14.8 -14.4 4.9 57 57 A R E -IJ 44 77B 116 20,-2.6 20,-1.1 -2,-0.3 2,-0.4 -0.761 28.8-146.9 -91.8 113.5 15.7 -12.9 8.3 58 58 A Q E -IJ 43 76B 21 -15,-3.9 -15,-2.4 -2,-0.6 2,-0.5 -0.646 12.1-169.9 -84.6 124.3 13.6 -9.9 9.3 59 59 A Y E - J 0 75B 23 16,-0.6 16,-2.1 -2,-0.4 3,-0.5 -0.961 15.2-142.0-113.6 121.1 15.3 -7.2 11.4 60 60 A D E - 0 0 107 -2,-0.5 14,-0.2 14,-0.2 13,-0.0 -0.557 69.1 -5.1 -81.5 137.5 13.0 -4.5 12.9 61 61 A Q E S+ 0 0 155 -2,-0.3 13,-0.2 1,-0.2 -1,-0.2 0.800 76.3 179.6 61.7 42.2 13.9 -0.8 13.2 62 62 A V E - J 0 73B 7 11,-3.0 11,-1.4 -3,-0.5 2,-0.5 -0.578 28.2-129.7 -78.9 127.5 17.5 -0.9 12.0 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.697 39.0 174.1 -73.1 122.2 19.4 2.3 11.9 64 64 A I E - J 0 71B 3 7,-3.5 7,-2.9 -2,-0.5 2,-0.5 -0.898 24.8-143.1-132.1 157.6 20.9 2.5 8.5 65 65 A E E -EJ 14 70B 67 -51,-1.6 -51,-2.0 -2,-0.3 2,-0.6 -0.925 13.9-176.7-131.5 109.5 22.9 5.2 6.6 66 66 A I E > S-EJ 13 69B 4 3,-2.1 3,-1.4 -2,-0.5 -53,-0.2 -0.904 77.9 -19.2-113.6 109.5 22.5 5.8 2.9 67 67 A C T 3 S- 0 0 50 -55,-1.0 -1,-0.2 -2,-0.6 -54,-0.1 0.828 128.7 -52.1 64.9 33.4 24.7 8.5 1.4 68 68 A G T 3 S+ 0 0 45 1,-0.2 2,-0.7 -3,-0.2 -1,-0.3 0.199 113.3 124.5 90.5 -14.1 25.3 10.0 4.8 69 69 A H E < - J 0 66B 96 -3,-1.4 -3,-2.1 1,-0.1 2,-0.5 -0.695 55.7-142.1 -97.4 109.5 21.6 10.1 5.4 70 70 A K E + J 0 65B 149 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.580 31.8 159.6 -81.0 119.1 20.5 8.3 8.6 71 71 A V E - J 0 64B 12 -7,-2.9 -7,-3.5 -2,-0.5 2,-0.4 -0.856 25.6-139.4-140.3 165.2 17.2 6.5 8.3 72 72 A I E + J 0 63B 62 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.973 38.2 100.5-135.6 136.1 15.4 3.7 10.1 73 73 A G E - J 0 62B 12 -11,-1.4 -11,-3.0 -2,-0.4 2,-0.5 -0.968 65.6 -36.0 177.0-158.4 13.3 0.7 9.1 74 74 A T E - 0 0 46 -2,-0.3 -43,-0.7 -13,-0.2 2,-0.7 -0.768 44.4-169.4-102.9 120.0 13.1 -3.0 8.5 75 75 A V E -gJ 31 59B 2 -16,-2.1 -16,-0.6 -2,-0.5 -43,-0.2 -0.888 5.9-159.8-117.7 103.4 16.1 -4.7 6.9 76 76 A L E -gJ 32 58B 2 -45,-2.1 -43,-2.0 -2,-0.7 2,-0.4 -0.341 8.3-144.1 -74.8 157.9 15.7 -8.3 5.7 77 77 A V E +gJ 33 57B 13 -20,-1.1 -20,-2.6 -45,-0.2 -43,-0.2 -0.986 41.4 134.6-126.0 120.3 18.6 -10.7 5.2 78 78 A G - 0 0 10 -45,-1.7 2,-2.0 -2,-0.4 -22,-0.1 -0.930 62.7 -67.4-159.2 173.1 18.2 -13.0 2.2 79 79 A P + 0 0 76 0, 0.0 72,-0.4 0, 0.0 73,-0.2 -0.508 65.7 153.4 -75.6 76.3 19.3 -14.9 -0.9 80 80 A T - 0 0 11 -2,-2.0 3,-0.1 70,-0.1 70,-0.1 -0.903 48.6-141.0-113.9 134.4 19.6 -11.8 -3.2 81 81 A P S S+ 0 0 79 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.748 92.9 15.7 -57.3 -25.3 21.9 -11.6 -6.2 82 82 A T S S- 0 0 38 -50,-0.1 -50,-0.1 -59,-0.0 -60,-0.1 -0.992 94.4 -93.6-153.1 136.3 22.6 -8.0 -5.2 83 83 A N - 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