==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-SEP-08 3EKT . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,N.M.KING,R.M.BANDARANAYAKE . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 36.1 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 54 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 RESIDUES PER ALPHA HELIX . 0 8 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 0 PARALLEL BRIDGES PER LADDER . 4 5 5 0 0 4 4 4 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 2 0 0 0 4 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 86 0, 0.0 198,-1.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.8 1.3 54.2 -0.2 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.963 360.0-162.5-108.7 123.9 2.8 55.5 -3.4 3 3 A I E -A 197 0A 33 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.923 2.6-154.7-113.6 119.7 6.6 55.1 -3.6 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.422 17.1-129.7 -86.4 169.2 8.7 57.1 -6.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.205 78.2 103.5-117.5 20.1 12.0 55.8 -7.2 6 6 A W S S+ 0 0 178 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.813 94.4 34.1 -65.7 -28.2 14.4 58.7 -6.6 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.816 109.8 -81.0-119.9 161.5 15.5 56.7 -3.6 8 8 A R - 0 0 141 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.404 45.7-118.5 -59.3 133.7 15.8 53.0 -3.0 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.480 52.9 164.6 -77.4 73.4 12.4 51.6 -2.1 10 10 A I E +D 23 0B 72 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.769 9.0 173.1 -99.5 133.1 13.4 50.4 1.3 11 11 A V E -D 22 0B 13 11,-2.5 11,-2.4 -2,-0.4 2,-0.4 -0.891 34.9-101.8-132.1 162.6 10.8 49.4 3.9 12 12 A T E -D 21 0B 76 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.734 39.1-174.6 -86.0 134.5 10.8 47.9 7.3 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.6 -2,-0.4 2,-0.4 -0.902 17.2-144.3-121.3 159.4 9.8 44.2 7.6 14 14 A R E +DE 19 65B 30 51,-2.4 51,-2.3 -2,-0.3 2,-0.3 -0.992 29.8 156.4-123.2 125.6 9.2 41.9 10.5 15 15 A I E > +D 18 0B 2 3,-2.7 3,-2.3 -2,-0.4 49,-0.1 -0.990 65.4 0.6-152.3 139.2 10.2 38.2 10.2 16 16 A G T 3 S- 0 0 55 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.852 130.0 -58.9 46.6 38.3 11.0 35.5 12.7 17 17 A G T 3 S+ 0 0 87 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.615 115.7 115.2 70.4 11.8 10.4 38.1 15.4 18 18 A Q E < -D 15 0B 84 -3,-2.3 -3,-2.7 2,-0.0 2,-0.5 -0.925 61.5-137.1-109.2 142.8 13.1 40.4 14.0 19 19 A L E +D 14 0B 139 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.860 36.6 162.7 -89.3 128.8 12.7 43.9 12.4 20 20 A K E -D 13 0B 37 -7,-2.6 -7,-3.2 -2,-0.5 2,-0.4 -0.864 35.8-118.0-134.3 164.6 14.8 44.3 9.3 21 21 A E E +D 12 0B 124 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.861 34.7 178.2-102.2 149.4 15.0 46.6 6.3 22 22 A A E -D 11 0B 2 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.4 -0.992 27.8-114.6-150.1 157.5 14.4 45.3 2.8 23 23 A L E -Df 10 84B 20 60,-2.8 62,-3.3 -2,-0.3 2,-0.7 -0.752 22.7-130.3 -97.3 127.3 14.2 46.5 -0.8 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.717 37.2-174.0 -75.4 114.8 11.0 46.2 -2.8 25 25 A D > + 0 0 14 60,-2.8 3,-1.6 -2,-0.7 62,-0.3 -0.847 28.6 178.2-131.8 94.6 12.4 44.6 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.704 85.2 64.3 -69.3 -15.8 10.3 44.0 -9.0 27 27 A G T 3 S+ 0 0 20 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.491 88.0 83.7 -87.7 -2.8 13.3 42.5 -10.7 28 28 A A < - 0 0 13 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.886 58.8-163.8-103.4 126.1 13.5 39.6 -8.3 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.892 80.4 34.3 -64.6 -39.4 11.3 36.6 -8.8 30 30 A D S S- 0 0 47 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.814 85.8-108.9-125.6 151.3 11.9 35.5 -5.2 31 31 A T - 0 0 0 43,-0.4 45,-2.3 -2,-0.3 2,-0.4 -0.695 37.6-174.5 -80.2 126.3 12.4 37.1 -1.8 32 32 A V E -gH 76 84B 5 52,-1.8 52,-2.5 -2,-0.4 2,-0.3 -0.985 1.4-171.5-129.5 124.1 16.1 36.7 -0.6 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.812 29.5-102.0-116.2 151.1 17.3 37.7 2.8 34 34 A E S S- 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.252 71.8 -53.8 -60.5 157.6 20.7 38.0 4.3 35 35 A E S S+ 0 0 109 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 0.024 79.1 140.0 -42.4 128.2 21.7 35.1 6.7 36 36 A M - 0 0 10 -3,-0.2 2,-0.5 2,-0.0 -20,-0.0 -0.965 50.5 -96.2-158.1 171.4 19.2 34.5 9.4 37 37 A N + 0 0 139 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.824 37.5 174.9 -97.9 129.9 17.5 31.7 11.4 38 38 A L - 0 0 19 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.983 27.7-116.3-129.3 149.9 14.1 30.4 10.4 39 39 A P + 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.414 68.5 26.3 -79.3 153.8 12.1 27.5 11.8 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.315 96.0 -28.2 96.3-174.9 11.1 24.4 9.9 41 41 A K - 0 0 94 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.410 53.6-171.8 -79.8 152.9 12.4 22.4 6.9 42 42 A W - 0 0 127 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.989 11.4-148.0-142.6 149.5 14.4 24.0 4.1 43 43 A K E -I 58 0B 50 15,-1.7 15,-3.2 -2,-0.3 2,-0.2 -0.905 28.8-108.1-114.8 144.9 15.6 22.8 0.7 44 44 A P E -I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.540 43.4-178.2 -67.4 137.2 18.8 23.9 -1.1 45 45 A K E -I 56 0B 73 11,-3.3 11,-3.2 -2,-0.2 2,-0.4 -0.961 19.9-140.9-135.4 150.8 18.0 26.1 -4.1 46 46 A M E +I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.963 21.4 177.2-111.1 133.8 20.1 27.8 -6.7 47 47 A I E -I 54 0B 22 7,-2.4 7,-2.8 -2,-0.4 2,-0.4 -0.820 20.2-133.1-123.4 165.4 19.3 31.3 -8.1 48 48 A V E +I 53 0B 81 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.943 26.6 166.0-117.6 143.4 21.0 33.5 -10.6 49 49 A G E > -I 52 0B 15 3,-2.3 3,-2.0 -2,-0.4 102,-0.1 -0.799 57.5 -71.6-136.7-169.5 21.9 37.2 -10.2 50 50 A I T 3 S+ 0 0 31 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.844 130.6 46.4 -56.7 -34.3 24.1 39.7 -11.9 51 51 A G T 3 S- 0 0 31 99,-1.2 -1,-0.3 1,-0.3 2,-0.2 0.236 120.7 -91.6 -97.9 12.8 27.3 38.1 -10.6 52 52 A G E < -I 49 0B 28 -3,-2.0 -3,-2.3 98,-0.4 2,-0.3 -0.746 68.7 -16.9 117.4-164.0 26.4 34.5 -11.3 53 53 A F E -I 48 0B 155 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.622 54.9-167.2 -80.7 142.3 24.7 31.5 -9.6 54 54 A V E -I 47 0B 16 -7,-2.8 -7,-2.4 -2,-0.3 2,-0.4 -0.994 17.3-131.9-133.8 132.8 24.3 31.6 -5.8 55 55 A K E +I 46 0B 170 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.665 35.9 168.7 -82.0 133.1 23.3 28.7 -3.5 56 56 A V E -I 45 0B 7 -11,-3.2 -11,-3.3 -2,-0.4 2,-0.5 -0.929 35.3-112.4-139.8 164.9 20.5 29.5 -1.0 57 57 A R E -IJ 44 77B 49 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.883 28.3-147.3-100.1 128.6 18.1 27.9 1.5 58 58 A Q E -IJ 43 76B 46 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.4 -0.851 14.8-176.7 -99.2 122.6 14.4 27.9 0.7 59 59 A Y E - J 0 75B 11 16,-3.0 16,-3.2 -2,-0.6 3,-0.3 -0.964 14.0-149.5-113.3 138.2 11.8 28.1 3.4 60 60 A D E + 0 0 83 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.641 66.2 14.6-108.3 156.1 8.1 27.9 2.6 61 61 A Q E S+ 0 0 152 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.886 76.8 165.3 51.2 49.0 5.0 29.4 4.2 62 62 A I E - J 0 73B 14 11,-2.9 11,-2.1 -3,-0.3 -1,-0.2 -0.831 36.1-126.9 -95.0 125.0 6.9 31.9 6.3 63 63 A P E + J 0 72B 91 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.528 36.8 169.6 -64.8 140.9 4.9 34.7 7.9 64 64 A I E - J 0 71B 6 7,-2.9 7,-2.8 -2,-0.2 2,-0.5 -0.971 26.8-146.0-152.8 135.9 6.3 38.1 7.2 65 65 A E E -EJ 14 70B 76 -51,-2.3 -51,-2.4 -2,-0.3 2,-0.5 -0.941 17.1-166.8-104.2 130.9 5.0 41.6 7.7 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.2 -2,-0.5 -53,-0.2 -0.942 67.3 -32.3-124.8 109.9 6.0 44.2 5.0 67 67 A C T 3 S- 0 0 53 -55,-2.4 -1,-0.1 -2,-0.5 -54,-0.1 0.896 128.8 -42.5 48.1 43.3 5.5 47.9 5.6 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.323 116.2 111.7 91.6 -7.1 2.4 47.1 7.7 69 69 A H E < - J 0 66B 64 -3,-2.2 -3,-3.0 2,-0.0 2,-0.3 -0.885 61.2-136.4-105.3 127.6 0.9 44.4 5.4 70 70 A K E + J 0 65B 177 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.606 31.8 167.3 -82.1 134.3 0.9 40.8 6.7 71 71 A A E - 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