==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-JUL-10 3NU9 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.H.SHEN,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10071.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 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 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 88 0, 0.0 198,-2.1 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 160.9 29.5 4.5 17.8 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.974 360.0-157.5-112.0 111.9 29.3 6.7 20.8 3 3 A I E -A 197 0A 36 194,-3.5 194,-2.5 -2,-0.6 2,-0.1 -0.833 2.7-147.3-101.8 117.5 28.4 10.2 19.6 4 4 A T - 0 0 78 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.302 9.6-138.0 -71.9 161.6 29.3 13.2 21.8 5 5 A L S S+ 0 0 3 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.200 74.1 105.8-118.0 14.9 27.0 16.3 21.7 6 6 A W S S+ 0 0 189 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.824 95.3 26.7 -51.5 -36.8 29.6 19.1 21.7 7 7 A K S S- 0 0 161 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.778 111.5 -72.0-122.3 166.8 28.5 19.4 18.0 8 8 A R - 0 0 104 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.389 49.3-117.9 -57.6 132.2 25.3 18.6 16.1 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.539 49.4 172.5 -77.5 80.1 24.9 14.8 15.8 10 10 A L E +D 23 0B 97 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.743 6.3 175.4 -95.6 131.4 25.0 14.7 12.0 11 11 A V E -D 22 0B 15 11,-2.6 11,-2.5 -2,-0.4 2,-0.4 -0.919 34.2-106.7-129.3 159.0 25.2 11.5 10.0 12 12 A T E -D 21 0B 67 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.711 40.4-176.6 -81.0 133.8 25.1 10.4 6.4 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.2 -2,-0.4 2,-0.4 -0.854 18.3-145.6-122.5 163.6 21.8 8.8 5.3 14 14 A K E +DE 19 65B 107 51,-2.1 51,-2.3 -2,-0.3 2,-0.4 -0.979 25.5 164.6-133.1 122.3 20.7 7.2 2.0 15 15 A I E > -DE 18 64B 1 3,-2.2 3,-2.7 -2,-0.4 49,-0.1 -1.000 68.2 -5.4-141.8 132.1 17.1 7.6 1.0 16 16 A G T 3 S- 0 0 53 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.878 130.8 -56.7 50.6 40.8 15.5 7.0 -2.4 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.393 114.1 120.6 73.0 0.1 19.0 6.4 -3.7 18 18 A Q E < -D 15 0B 94 -3,-2.7 -3,-2.2 2,-0.0 2,-0.4 -0.816 59.2-135.6-108.2 133.2 20.1 9.9 -2.5 19 19 A L E +D 14 0B 131 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.707 36.7 161.5 -85.2 129.9 22.9 10.7 -0.1 20 20 A K E -D 13 0B 47 -7,-2.2 -7,-3.3 -2,-0.4 2,-0.4 -0.946 38.3-119.1-141.7 158.8 22.0 13.3 2.5 21 21 A E E -D 12 0B 100 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.847 36.2-179.6 -99.8 141.0 23.1 14.6 5.9 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.4 -0.982 27.3-118.7-141.2 154.1 20.6 14.3 8.7 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.1 -2,-0.3 2,-0.8 -0.752 23.4-129.5 -95.0 131.4 20.5 15.1 12.4 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.4 62,-0.1 -0.768 36.7-170.9 -79.5 111.3 20.0 12.3 14.9 25 25 A D > + 0 0 17 60,-2.5 3,-1.5 -2,-0.8 62,-0.3 -0.849 31.6 177.7-122.7 100.7 17.1 13.8 16.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.704 87.7 63.6 -70.0 -21.0 15.8 12.3 20.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.471 88.0 82.8 -78.3 -3.0 13.4 15.3 20.3 28 28 A A < - 0 0 16 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.903 61.3-159.0-109.1 123.1 11.6 14.3 17.1 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.924 80.2 20.9 -60.0 -46.5 8.8 11.7 17.1 30 30 A D S S- 0 0 44 57,-0.2 2,-0.2 56,-0.1 57,-0.1 -0.881 88.8 -96.5-128.3 157.2 9.1 11.0 13.4 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.6 -2,-0.3 2,-0.4 -0.520 37.2-169.4 -70.6 132.7 11.7 11.3 10.7 32 32 A V E -gH 76 84B 9 52,-2.0 52,-3.1 -2,-0.2 2,-0.3 -0.999 0.9-167.8-130.7 128.0 11.2 14.5 8.6 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.3 -0.871 29.0-102.3-119.4 140.2 13.2 15.0 5.3 34 34 A E E -g 78 0B 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.237 68.3 -58.1 -56.9 155.0 13.5 18.2 3.2 35 35 A E S S+ 0 0 115 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 -0.049 81.0 130.1 -47.3 123.3 11.4 18.4 0.1 36 36 A M - 0 0 25 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.930 57.3 -93.1-155.9 174.1 12.0 15.5 -2.3 37 37 A S - 0 0 102 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.759 37.5-175.4 -91.7 140.9 10.0 12.9 -4.3 38 38 A L - 0 0 8 -2,-0.4 39,-0.0 2,-0.2 2,-0.0 -0.994 28.3-108.2-133.5 148.5 9.4 9.4 -2.8 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.342 75.4 36.7 -72.6 151.3 7.6 6.5 -4.4 40 40 A G S S- 0 0 63 19,-0.1 2,-0.2 2,-0.0 -2,-0.2 -0.269 94.3 -50.5 106.8 170.0 4.2 5.4 -3.2 41 41 A R - 0 0 231 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.487 54.8-167.8 -73.8 153.1 1.0 7.0 -2.0 42 42 A W - 0 0 123 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.922 11.2-146.5-136.5 162.8 1.2 9.6 0.8 43 43 A K E -I 58 0B 111 15,-1.7 15,-3.2 -2,-0.3 13,-0.1 -0.987 27.8-105.5-130.8 146.5 -1.2 11.3 3.1 44 44 A P E +I 57 0B 85 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.328 40.0 174.1 -69.4 153.0 -1.0 14.9 4.5 45 45 A K E -I 56 0B 71 11,-1.8 11,-2.8 2,-0.0 2,-0.4 -0.966 24.7-134.2-150.9 151.9 -0.0 15.4 8.1 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.962 20.4-172.7-111.4 133.3 0.7 18.5 10.3 47 47 A I E -I 54 0B 29 7,-2.5 7,-2.5 -2,-0.4 2,-0.3 -0.981 7.4-154.4-126.2 142.6 3.7 18.5 12.6 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.875 26.6 131.3-120.4 143.9 4.5 21.2 15.2 49 49 A G E > -I 52 0B 20 3,-2.2 3,-2.2 -2,-0.3 2,-0.3 -0.775 64.8 -19.3-153.6-154.2 7.6 22.5 16.9 50 50 A I T 3 S+ 0 0 27 1,-0.3 101,-1.9 -2,-0.2 102,-0.5 -0.471 132.6 24.2 -60.7 124.9 9.3 25.8 17.7 51 51 A G T 3 S- 0 0 32 128,-0.4 2,-0.3 -2,-0.3 -1,-0.3 0.314 123.1 -90.4 96.9 -7.3 7.8 28.4 15.3 52 52 A G E < -I 49 0B 28 -3,-2.2 -3,-2.2 100,-0.1 2,-0.3 -0.740 65.4 -22.4 108.7-157.1 4.6 26.5 14.8 53 53 A F E -I 48 0B 149 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.698 39.0-167.3-102.7 148.9 3.3 23.8 12.4 54 54 A I E -I 47 0B 21 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.5 -0.947 24.2-123.9-124.4 150.8 4.2 22.7 8.9 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.819 37.1 177.7 -90.5 132.9 2.2 20.4 6.5 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-1.8 -2,-0.5 2,-0.5 -0.843 32.3-111.4-128.2 167.5 4.1 17.4 5.3 57 57 A R E -IJ 44 77B 46 20,-3.1 20,-2.4 -2,-0.3 2,-0.6 -0.897 29.9-144.2 -99.9 127.2 3.5 14.3 3.2 58 58 A Q E -IJ 43 76B 31 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.4 -0.848 17.6-175.8 -97.4 119.6 3.5 11.1 5.2 59 59 A Y E - J 0 75B 9 16,-2.5 16,-2.9 -2,-0.6 3,-0.3 -0.940 10.1-154.0-110.1 129.1 5.0 8.0 3.4 60 60 A D E + 0 0 77 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.0 -0.580 69.4 25.6 -95.8 163.9 4.9 4.6 5.1 61 61 A Q E S+ 0 0 164 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.859 78.3 159.4 55.8 41.7 7.3 1.6 4.6 62 62 A I E - J 0 73B 17 11,-2.4 11,-2.0 -3,-0.3 2,-0.4 -0.826 32.6-141.5 -96.6 134.1 10.2 3.7 3.5 63 63 A I E + J 0 72B 90 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.832 22.7 175.9 -95.8 129.1 13.8 2.3 3.7 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.6 -2,-0.4 2,-0.6 -0.996 26.1-140.7-128.5 137.4 16.6 4.6 4.8 65 65 A E E -EJ 14 70B 67 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.891 22.2-163.5 -93.1 122.2 20.2 3.6 5.4 66 66 A I E > S-EJ 13 69B 0 3,-3.8 3,-2.2 -2,-0.6 -53,-0.2 -0.937 70.7 -29.7-113.3 112.2 21.3 5.6 8.5 67 67 A A T 3 S- 0 0 40 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.913 130.3 -44.3 46.7 45.5 25.1 5.7 9.0 68 68 A G T 3 S+ 0 0 71 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.448 117.2 113.7 80.7 0.4 25.2 2.3 7.3 69 69 A H E < - J 0 66B 73 -3,-2.2 -3,-3.8 2,-0.0 2,-0.3 -0.938 62.5-133.8-103.6 127.5 22.3 0.7 9.2 70 70 A K E + J 0 65B 149 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.585 30.7 172.1 -76.3 128.9 19.1 -0.2 7.3 71 71 A A E - 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