==== 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/HYDROLASE INHIBITOR 19-SEP-08 3EKQ . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,N.M.KING,C.A.SCHIFFER,E.NALIVAIKA . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.2 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 . 13 6.5 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 4 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 . 2 4 1 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 71 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 156.6 27.4 6.7 -3.7 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.944 360.0-161.9-100.7 132.2 23.7 6.5 -3.3 3 3 A I E -A 197 0A 30 194,-3.0 194,-2.6 -2,-0.5 2,-0.1 -0.969 2.5-154.3-124.5 122.5 22.7 3.3 -1.3 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.400 16.3-128.7 -90.8 174.2 19.3 1.7 -1.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.041 76.1 103.2-122.5 23.9 17.9 -0.4 1.4 6 6 A W S S+ 0 0 178 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.811 96.9 30.1 -74.9 -29.2 16.6 -3.6 -0.2 7 7 A K S S- 0 0 66 -3,-0.3 -1,-0.0 1,-0.0 0, 0.0 -0.851 113.1 -78.2-116.5 161.7 19.7 -5.2 1.2 8 8 A R - 0 0 136 -2,-0.3 2,-2.6 1,-0.1 119,-0.1 -0.349 47.0-117.6 -52.5 128.6 21.6 -4.3 4.4 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.433 53.8 166.4 -73.5 73.5 23.7 -1.2 3.5 10 10 A I E +D 23 0B 81 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.751 8.0 173.5 -94.2 132.7 27.0 -3.1 4.2 11 11 A V E -D 22 0B 14 11,-2.5 11,-2.7 -2,-0.4 2,-0.4 -0.923 34.5-103.1-133.6 161.2 30.3 -1.5 3.1 12 12 A T E -D 21 0B 60 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.696 35.2-168.1 -83.0 130.4 34.0 -2.3 3.4 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.4 -2,-0.4 2,-0.5 -0.906 12.6-143.6-111.7 150.9 35.9 -0.1 5.9 14 14 A R E +DE 19 65B 139 51,-2.5 51,-2.8 -2,-0.3 2,-0.3 -0.979 27.2 164.5-110.8 127.0 39.7 0.1 6.3 15 15 A I E > -D 18 0B 3 3,-2.9 3,-2.6 -2,-0.5 49,-0.1 -0.964 67.4 -12.3-144.4 125.6 41.0 0.5 9.8 16 16 A G T 3 S- 0 0 69 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.815 127.7 -55.4 60.7 32.9 44.6 -0.0 11.1 17 17 A G T 3 S+ 0 0 53 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.351 116.0 120.8 75.2 -4.2 45.4 -1.7 7.8 18 18 A Q E < -D 15 0B 109 -3,-2.6 -3,-2.9 2,-0.0 2,-0.4 -0.763 56.0-143.4 -93.6 136.6 42.6 -4.2 8.3 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.843 30.3 164.0 -94.9 132.7 39.6 -4.6 5.9 20 20 A K E -D 13 0B 51 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.4 -0.932 35.9-116.8-143.0 160.6 36.2 -5.3 7.5 21 21 A E E +D 12 0B 106 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.882 36.8 176.4-101.3 135.3 32.5 -5.2 6.7 22 22 A A E -D 11 0B 2 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.5 -0.993 28.1-117.1-144.9 151.8 30.3 -2.8 8.5 23 23 A L E -Df 10 84B 21 60,-2.6 62,-3.4 -2,-0.3 2,-0.6 -0.718 21.0-131.2 -94.3 121.8 26.7 -1.6 8.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.5 -2,-0.5 62,-0.1 -0.660 37.1-175.9 -70.1 115.9 25.7 2.0 7.7 25 25 A D > + 0 0 2 60,-2.5 3,-1.2 -2,-0.6 62,-0.3 -0.878 28.4 177.0-137.1 92.6 23.4 2.6 10.7 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.2 99,-0.1 0.705 83.7 62.9 -72.0 -21.1 21.4 5.9 11.1 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.364 90.5 82.6 -86.7 5.3 19.7 4.5 14.3 28 28 A A < - 0 0 0 -3,-1.2 59,-2.7 57,-0.2 60,-0.2 -0.945 58.5-162.7-112.4 131.8 23.0 4.2 16.1 29 29 A D S S+ 0 0 32 172,-1.5 59,-1.5 -2,-0.5 2,-0.2 0.831 77.3 46.9 -66.6 -36.1 24.7 7.1 17.9 30 30 A D S S- 0 0 42 57,-0.2 2,-0.6 56,-0.1 57,-0.1 -0.678 77.8-120.4-120.2 158.9 28.0 5.2 18.0 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.898 35.1-178.1-100.4 121.5 30.3 3.2 15.9 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.8 -2,-0.6 2,-0.3 -0.989 3.4-176.7-130.1 122.4 30.8 -0.3 17.4 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.871 33.2 -94.6-119.6 154.5 33.0 -3.0 16.0 34 34 A E - 0 0 93 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.066 67.6 -60.4 -59.6 165.3 33.6 -6.6 17.0 35 35 A E S S+ 0 0 112 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.209 77.1 136.8 -57.1 131.8 36.5 -7.4 19.3 36 36 A M - 0 0 24 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.959 54.6 -92.4-163.1 167.3 39.9 -6.4 17.8 37 37 A N + 0 0 154 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.830 39.9 175.9 -96.9 121.3 43.1 -4.8 18.9 38 38 A L - 0 0 19 -2,-0.6 2,-0.2 2,-0.1 -2,-0.0 -0.926 32.0-112.4-115.4 147.9 43.5 -1.1 18.4 39 39 A P S S+ 0 0 107 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.565 71.9 58.7 -74.6 142.6 46.4 1.0 19.5 40 40 A G S S- 0 0 54 -2,-0.2 2,-0.3 19,-0.1 -2,-0.1 -0.352 89.8 -68.0 129.8 158.1 45.9 3.5 22.3 41 41 A K - 0 0 105 -2,-0.1 19,-0.4 19,-0.0 2,-0.4 -0.648 57.8-156.8 -68.3 136.8 44.8 3.8 25.9 42 42 A W - 0 0 118 -2,-0.3 17,-0.2 17,-0.1 -2,-0.1 -0.944 11.7-135.0-124.4 143.6 41.1 3.0 26.0 43 43 A K E -I 58 0B 47 15,-1.5 15,-3.4 -2,-0.4 2,-0.3 -0.793 26.1-119.3 -89.4 134.6 38.3 3.8 28.4 44 44 A P E -I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.588 42.6-178.1 -64.7 136.7 35.9 1.1 29.5 45 45 A K E -I 56 0B 75 11,-2.5 11,-3.4 -2,-0.3 2,-0.4 -0.985 24.8-144.4-142.2 149.5 32.4 2.1 28.4 46 46 A M E +I 55 0B 124 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.952 22.5 178.7-111.4 130.6 28.8 0.8 28.7 47 47 A I E -I 54 0B 9 7,-2.5 7,-2.6 -2,-0.4 2,-0.3 -0.825 11.5-145.8-123.8 171.1 26.4 1.3 25.8 48 48 A V E +I 53 0B 39 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.973 28.4 134.8-139.5 146.9 22.8 0.3 25.3 49 49 A G E > -I 52 0B 5 3,-1.8 3,-1.7 -2,-0.3 2,-0.2 -0.806 67.6 -25.1-154.9-152.1 20.4 -0.8 22.5 50 50 A I T 3 S+ 0 0 28 1,-0.3 101,-2.8 -2,-0.2 102,-0.5 -0.503 132.3 29.2 -69.8 135.1 17.8 -3.5 22.1 51 51 A G T 3 S- 0 0 37 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.235 120.6-104.5 89.6 -13.8 18.6 -6.5 24.4 52 52 A G E < +I 49 0B 24 -3,-1.7 -3,-1.8 100,-0.1 100,-0.1 -0.735 68.6 12.9 111.8-141.5 20.2 -4.0 26.8 53 53 A F E -I 48 0B 145 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.3 -0.353 44.4-165.8 -83.8 152.4 23.8 -3.1 27.7 54 54 A V E -I 47 0B 8 -7,-2.6 -7,-2.5 -2,-0.1 2,-0.5 -0.997 18.0-136.8-130.3 132.8 27.1 -3.9 26.1 55 55 A K E +I 46 0B 58 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.787 37.8 168.9 -83.0 127.1 30.5 -3.5 27.7 56 56 A V E -I 45 0B 7 -11,-3.4 -11,-2.5 -2,-0.5 2,-0.5 -0.789 37.0-118.8-133.9 169.4 32.9 -1.9 25.2 57 57 A R E -IJ 44 77B 43 20,-2.2 20,-2.1 -2,-0.2 2,-0.6 -0.981 28.8-142.1-114.1 120.6 36.4 -0.3 24.9 58 58 A Q E -IJ 43 76B 44 -15,-3.4 -15,-1.5 -2,-0.5 2,-0.5 -0.758 17.3-175.0 -90.2 118.5 36.4 3.3 23.7 59 59 A Y E - J 0 75B 6 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.962 13.3-151.7-110.8 128.3 39.2 4.4 21.4 60 60 A D E + 0 0 86 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.635 66.1 14.1 -99.9 153.7 39.3 8.0 20.5 61 61 A Q E S+ 0 0 143 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.873 77.8 165.5 53.7 47.3 40.6 9.8 17.3 62 62 A I E - J 0 73B 17 11,-3.1 11,-2.1 -3,-0.3 2,-0.3 -0.816 34.9-130.0 -94.4 125.2 40.9 6.6 15.3 63 63 A P E + J 0 72B 84 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.581 34.8 171.1 -74.2 135.7 41.4 7.0 11.5 64 64 A I E - J 0 71B 5 7,-2.7 7,-2.2 -2,-0.3 2,-0.6 -0.984 25.7-145.1-150.7 132.6 38.9 4.9 9.5 65 65 A E E -EJ 14 70B 51 -51,-2.8 -51,-2.5 -2,-0.3 2,-0.6 -0.902 13.9-166.5-107.1 123.3 38.1 4.8 5.8 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-1.8 -2,-0.6 -53,-0.2 -0.910 71.9 -32.7-117.2 103.8 34.5 4.1 4.9 67 67 A C T 3 S- 0 0 57 -55,-1.8 -1,-0.2 -2,-0.6 -54,-0.1 0.884 128.5 -43.5 56.3 38.2 33.8 3.2 1.3 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.380 116.9 115.4 88.4 -2.4 36.7 5.5 0.3 69 69 A H E < - J 0 66B 64 -3,-1.8 -3,-3.4 2,-0.0 2,-0.3 -0.876 60.5-132.0-108.9 130.9 35.8 8.3 2.7 70 70 A K E + J 0 65B 154 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.624 28.3 169.7 -90.5 133.6 38.1 9.3 5.5 71 71 A A E - 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