==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUN-10 3NDW . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.GEREMIA,F.M.OLAJUYIGBE,N.DEMITRI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10260.0 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 . 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 . 24 12.1 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 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 94 0, 0.0 198,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 168.2 13.7 14.2 29.5 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.980 360.0-163.4-124.9 132.1 17.2 14.4 28.1 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.7 -2,-0.4 2,-0.1 -0.981 8.6-151.1-121.2 118.9 17.9 15.3 24.4 4 4 A T - 0 0 66 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.305 14.9-130.8 -79.2 172.8 21.2 14.5 22.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.153 73.6 109.4-119.7 16.8 22.6 16.7 20.1 6 6 A W S S+ 0 0 191 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.819 94.8 18.4 -59.7 -29.9 23.7 14.1 17.5 7 7 A K S S- 0 0 170 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.826 113.3 -64.6-132.7 170.2 20.8 15.3 15.4 8 8 A R - 0 0 136 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.350 52.2-118.9 -55.3 134.8 18.7 18.5 15.5 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.481 49.3 168.5 -81.5 76.2 16.8 18.7 18.8 10 10 A L E +D 23 0B 86 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.749 5.7 171.1 -92.2 134.6 13.3 18.6 17.2 11 11 A V E -D 22 0B 16 11,-2.6 11,-2.7 -2,-0.4 2,-0.4 -0.874 37.4 -96.5-132.5 166.2 10.2 18.1 19.4 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.6 9,-0.2 56,-0.3 -0.728 40.4-172.2 -85.2 137.7 6.5 18.4 18.8 13 13 A I E -DE 20 66B 1 7,-3.3 7,-2.4 -2,-0.4 2,-0.5 -0.853 17.1-144.2-121.9 159.0 4.8 21.6 19.7 14 14 A K E +DE 19 65B 101 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.996 31.5 155.8-122.3 125.9 1.2 22.7 19.9 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-2.2 -2,-0.5 49,-0.1 -0.992 64.6 -0.1-148.8 133.5 0.4 26.3 18.9 16 16 A G T 3 S- 0 0 52 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.766 129.7 -56.8 64.3 20.9 -2.8 27.9 17.6 17 17 A G T 3 S+ 0 0 74 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.554 118.0 109.2 80.9 8.6 -4.6 24.5 17.7 18 18 A Q E < -D 15 0B 97 -3,-2.2 -3,-2.8 2,-0.0 2,-0.4 -0.928 63.8-134.0-121.4 142.7 -2.0 22.9 15.4 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.803 35.1 164.5 -91.1 137.7 0.8 20.4 16.0 20 20 A K E -D 13 0B 22 -7,-2.4 -7,-3.3 -2,-0.4 2,-0.4 -0.913 37.3-112.9-142.9 165.6 4.2 21.3 14.5 21 21 A E E +D 12 0B 106 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.862 39.3 177.5 -98.8 141.5 7.8 20.2 14.8 22 22 A A E -Df 11 83B 0 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.5 -0.987 28.6-117.4-148.4 155.8 10.3 22.8 16.3 23 23 A L E -Df 10 84B 12 60,-3.2 62,-3.0 -2,-0.3 2,-0.8 -0.751 21.8-132.6 -93.8 128.2 13.9 23.1 17.2 24 24 A L E - f 0 85B 2 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.715 35.2-171.5 -81.7 113.6 14.9 23.6 20.9 25 25 A D > + 0 0 15 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.836 30.3 179.3-123.2 99.3 17.4 26.4 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.659 87.2 62.8 -64.6 -20.1 19.6 27.8 23.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.362 88.1 83.0 -88.0 5.5 21.1 30.2 20.6 28 28 A A < - 0 0 16 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.924 57.1-165.0-113.4 127.1 17.8 32.0 20.0 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.881 79.4 33.1 -70.2 -36.4 16.7 34.8 22.3 30 30 A D S S- 0 0 62 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.656 86.1-106.8-120.1 169.3 13.1 34.6 20.9 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.864 29.8-166.7-107.6 126.0 10.8 32.0 19.4 32 32 A V E -gH 76 84B 8 52,-2.0 52,-3.1 -2,-0.5 2,-0.4 -0.967 5.1-171.9-119.5 121.2 10.2 32.1 15.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.5 3,-0.2 -0.895 29.5-101.2-116.8 145.6 7.3 30.1 14.1 34 34 A E E -g 78 0B 69 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.140 63.4 -64.7 -58.8 156.8 6.5 29.5 10.5 35 35 A E S S+ 0 0 98 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.138 72.1 154.5 -49.3 122.0 3.8 31.6 8.9 36 36 A M - 0 0 13 -3,-0.2 2,-1.7 2,-0.0 -3,-0.1 -0.978 50.6-110.9-152.9 153.4 0.5 30.7 10.5 37 37 A S + 0 0 118 -2,-0.3 -2,-0.1 -21,-0.1 0, 0.0 -0.487 42.9 178.0 -86.5 64.6 -2.7 32.6 10.9 38 38 A L - 0 0 13 -2,-1.7 2,-0.1 1,-0.1 -2,-0.0 -0.381 29.8-111.1 -70.8 143.4 -2.8 33.3 14.6 39 39 A P + 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -23,-0.0 -0.364 66.4 12.6 -73.4 156.2 -5.7 35.4 15.8 40 40 A G S S- 0 0 60 -2,-0.1 -2,-0.0 19,-0.0 2,-0.0 -0.197 93.2 -11.9 87.1-167.9 -5.7 38.9 17.2 41 41 A R + 0 0 228 19,-0.0 19,-0.3 -2,-0.0 2,-0.3 -0.292 53.7 174.4 -76.7 157.6 -3.4 41.8 17.4 42 42 A W - 0 0 112 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.929 23.1-131.8-150.9 168.9 0.4 41.8 16.6 43 43 A K E -I 58 0B 139 15,-1.9 15,-3.0 -2,-0.3 13,-0.1 -0.988 28.8-112.2-126.4 135.9 3.3 44.3 16.3 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.381 43.8 169.1 -66.9 144.2 5.8 44.4 13.3 45 45 A K E -I 56 0B 75 11,-2.0 11,-2.6 -2,-0.0 2,-0.4 -0.984 27.4-144.1-147.9 157.4 9.3 43.4 14.2 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.994 19.3-170.3-125.6 137.0 12.6 42.7 12.4 47 47 A I E -I 54 0B 20 7,-2.2 7,-2.6 -2,-0.4 2,-0.4 -0.943 11.8-136.7-129.0 150.4 14.9 40.0 13.7 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.846 23.1 166.8-115.3 138.0 18.5 39.1 12.7 49 49 A G E > -I 52 0B 20 3,-2.7 3,-1.2 -2,-0.4 102,-0.1 -0.535 60.2 -61.4-126.2-164.4 20.1 35.8 12.1 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.827 132.5 38.2 -59.9 -35.5 23.3 34.7 10.6 51 51 A G T 3 S- 0 0 26 99,-2.4 2,-0.3 1,-0.3 -1,-0.3 0.407 121.8 -79.8 -99.1 7.2 22.5 36.1 7.1 52 52 A G E < -I 49 0B 28 -3,-1.2 -3,-2.7 98,-0.6 2,-0.3 -0.904 65.1 -36.5 133.4-161.7 20.7 39.3 8.0 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.728 39.3-168.8-105.6 149.4 17.2 40.4 9.0 54 54 A I E -I 47 0B 27 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.919 27.4-110.8-128.4 161.3 13.7 39.2 8.2 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 40.7 170.4 -89.8 135.9 10.3 40.7 9.0 56 56 A V E -I 45 0B 7 -11,-2.6 -11,-2.0 -2,-0.4 2,-0.5 -0.886 33.7-117.9-138.4 166.6 8.1 39.0 11.5 57 57 A R E -IJ 44 77B 51 20,-2.5 20,-2.8 -2,-0.3 2,-0.6 -0.946 27.1-141.1-107.9 125.7 4.8 39.6 13.3 58 58 A Q E -IJ 43 76B 40 -15,-3.0 -15,-1.9 -2,-0.5 2,-0.4 -0.807 19.0-175.4 -92.7 119.3 5.1 39.7 17.1 59 59 A Y E - J 0 75B 9 16,-2.9 16,-2.7 -2,-0.6 3,-0.3 -0.953 11.4-151.0-111.3 131.9 2.2 38.0 19.0 60 60 A D E + 0 0 89 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.645 68.1 17.8-104.0 157.4 2.2 38.3 22.8 61 61 A Q E S+ 0 0 131 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.866 77.5 168.2 54.0 45.6 0.7 35.9 25.4 62 62 A I E - J 0 73B 26 11,-2.8 11,-2.2 -3,-0.3 2,-0.4 -0.785 32.8-132.6 -91.2 128.2 0.5 33.0 23.0 63 63 A I E + J 0 72B 124 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.682 34.6 169.2 -80.8 128.0 -0.1 29.6 24.6 64 64 A I E -EJ 15 71B 0 7,-2.3 7,-1.7 -2,-0.4 2,-0.5 -0.995 25.9-148.8-143.1 134.6 2.3 26.9 23.3 65 65 A E E -EJ 14 70B 57 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.5 -0.920 13.8-164.3-105.7 131.5 2.9 23.4 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.5 -2,-0.5 -53,-0.2 -0.969 72.4 -26.1-120.1 113.4 6.5 22.2 24.0 67 67 A A T 3 S- 0 0 41 -55,-2.6 -1,-0.1 -2,-0.5 -54,-0.1 0.873 129.8 -47.1 49.3 39.1 7.1 18.4 24.3 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.400 115.8 117.5 84.8 -1.1 4.0 18.2 26.6 69 69 A H E < - J 0 66B 69 -3,-2.5 -3,-3.0 0, 0.0 -1,-0.2 -0.897 61.4-133.3-103.1 120.9 5.1 21.2 28.7 70 70 A K E + J 0 65B 168 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.430 31.9 168.4 -72.0 144.4 2.7 24.2 28.7 71 71 A A E - 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