==== 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 3EKP . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JAYABALAN,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) . 19370.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 65.7 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 . 147 37.1 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 . 46 11.6 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 3 7 0 0 4 2 6 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 75 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.7 29.2 -35.9 30.3 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.984 360.0-161.8-103.7 124.6 28.1 -35.9 33.9 3 3 A I E -A 197 0A 24 194,-3.3 194,-2.8 -2,-0.5 2,-0.1 -0.928 5.2-151.3-112.4 118.5 27.1 -32.4 35.0 4 4 A T - 0 0 45 -2,-0.6 192,-0.1 192,-0.2 187,-0.1 -0.303 7.5-140.1 -83.5 171.4 27.0 -31.7 38.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.3 1,-0.1 185,-0.1 0.278 74.2 97.3-128.6 10.6 24.6 -29.2 40.3 6 6 A W S S+ 0 0 196 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.800 99.9 33.0 -74.6 -21.9 26.4 -27.3 43.1 7 7 A K S S- 0 0 59 -3,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.825 115.1 -75.4-117.8 167.0 27.0 -24.7 40.4 8 8 A R - 0 0 144 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.335 45.9-118.2 -58.5 133.2 24.7 -23.8 37.6 9 9 A P + 0 0 2 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.536 50.8 168.1 -78.7 77.4 24.8 -26.4 34.8 10 10 A I E +D 23 0B 71 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.743 4.9 170.9 -93.7 131.3 26.1 -24.0 32.2 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.2 -2,-0.4 2,-0.4 -0.882 35.3 -97.9-132.5 172.7 27.4 -25.5 29.0 12 12 A T E -D 21 0B 72 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.768 38.4-177.6 -92.6 132.3 28.5 -24.4 25.5 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.884 17.1-141.3-123.1 159.7 26.1 -24.5 22.7 14 14 A R E +DE 19 65B 114 51,-2.6 51,-2.3 -2,-0.3 2,-0.3 -0.997 28.9 156.4-124.4 131.2 26.4 -23.7 19.0 15 15 A I E > +DE 18 64B 2 3,-2.5 3,-1.5 -2,-0.4 49,-0.1 -0.966 67.1 1.7-154.6 129.5 23.7 -22.0 17.0 16 16 A G T 3 S- 0 0 63 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.852 129.1 -58.1 63.6 33.4 23.9 -19.9 13.8 17 17 A G T 3 S+ 0 0 70 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.658 117.3 106.4 72.1 15.5 27.6 -20.5 13.6 18 18 A Q E < -D 15 0B 115 -3,-1.5 -3,-2.5 2,-0.0 2,-0.4 -0.963 64.7-131.9-125.7 146.9 28.2 -18.9 17.0 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.836 33.5 166.7 -95.8 133.8 29.1 -20.4 20.4 20 20 A K E -D 13 0B 49 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.3 -0.860 34.6-111.5-137.5 164.5 27.1 -19.2 23.4 21 21 A E E +D 12 0B 127 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.812 36.9 177.6-101.6 140.8 26.6 -20.3 27.0 22 22 A A E -D 11 0B 1 -11,-2.2 -11,-2.7 -2,-0.3 2,-0.5 -0.983 29.1-116.3-144.0 150.4 23.2 -21.8 28.1 23 23 A L E -Df 10 84B 15 60,-3.2 62,-3.3 -2,-0.3 2,-0.8 -0.788 23.3-132.6 -88.2 121.4 21.6 -23.3 31.2 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.726 33.8-171.6 -72.3 112.4 20.6 -26.9 31.1 25 25 A D > - 0 0 16 60,-2.9 3,-1.8 -2,-0.8 62,-0.3 -0.835 26.3-179.6-124.1 92.3 17.1 -26.5 32.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.667 86.6 60.5 -63.3 -15.9 15.1 -29.6 33.4 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.405 87.6 82.5 -93.4 1.6 12.2 -27.3 34.6 28 28 A A < - 0 0 16 -3,-1.8 59,-2.6 57,-0.2 60,-0.1 -0.925 62.3-159.0-109.6 123.6 11.8 -25.6 31.2 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.1 57,-0.2 2,-0.3 0.812 79.2 31.0 -65.2 -35.4 9.6 -27.5 28.7 30 30 A D S S- 0 0 71 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.837 86.0-105.0-129.6 163.5 11.1 -25.6 25.9 31 31 A T - 0 0 0 43,-0.4 45,-2.4 -2,-0.3 2,-0.4 -0.766 35.5-176.8 -96.8 127.3 14.4 -23.9 24.9 32 32 A V E -gH 76 84B 5 52,-1.7 52,-3.0 -2,-0.4 2,-0.3 -0.997 4.9-166.3-128.9 131.2 14.5 -20.1 25.0 33 33 A L E -g 77 0B 0 43,-3.1 45,-1.9 -2,-0.4 3,-0.2 -0.827 29.6-102.9-116.1 146.9 17.4 -17.9 24.0 34 34 A E S S- 0 0 84 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.191 71.6 -51.4 -58.2 164.6 17.9 -14.2 24.7 35 35 A E S S+ 0 0 109 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.032 79.7 139.9 -51.6 131.2 17.2 -11.9 21.8 36 36 A M - 0 0 26 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 51.1-104.8-160.5 164.7 19.0 -12.9 18.7 37 37 A N - 0 0 92 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.845 36.2-178.1-100.0 133.2 18.3 -13.0 14.9 38 38 A L - 0 0 16 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.991 33.4 -89.9-130.6 144.5 17.6 -16.4 13.4 39 39 A P S S- 0 0 107 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.137 78.4 -11.7 -46.6 134.2 17.0 -17.4 9.7 40 40 A G S S- 0 0 69 19,-0.1 2,-0.2 2,-0.0 -2,-0.2 -0.312 94.5 -8.8 91.7-151.7 13.5 -17.5 8.4 41 41 A K - 0 0 92 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.624 49.6-170.8-106.0 152.8 9.9 -17.3 9.7 42 42 A W E -I 59 0B 129 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.984 16.4-142.3-145.9 142.8 8.5 -17.5 13.2 43 43 A K E -I 58 0B 49 15,-1.5 15,-3.2 -2,-0.3 13,-0.0 -0.863 31.2-115.9-100.6 141.2 5.2 -17.8 15.1 44 44 A P E -I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.394 37.6-179.2 -74.8 148.0 4.6 -15.9 18.3 45 45 A K E -I 56 0B 27 11,-2.5 11,-3.2 -2,-0.0 2,-0.4 -0.975 22.1-133.3-140.8 158.2 4.1 -18.0 21.4 46 46 A M E -I 55 0B 133 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.938 21.0-173.5-111.7 133.7 3.4 -17.4 25.1 47 47 A I E -I 54 0B 26 7,-2.5 7,-2.9 -2,-0.4 2,-0.5 -0.905 15.3-136.9-117.5 157.8 5.4 -19.1 27.8 48 48 A V E +I 53 0B 87 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.955 26.6 166.1-112.8 131.5 4.8 -18.9 31.6 49 49 A G E > -I 52 0B 16 3,-2.6 3,-1.5 -2,-0.5 100,-0.1 -0.686 55.7 -75.2-124.1-164.4 7.4 -18.6 34.2 50 50 A I T 3 S+ 0 0 31 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.741 130.5 42.6 -67.8 -24.3 7.6 -17.7 37.8 51 51 A G T 3 S- 0 0 34 99,-1.9 2,-0.3 1,-0.3 -1,-0.3 0.362 122.1 -93.5-104.2 2.0 6.9 -14.0 37.3 52 52 A G E < -I 49 0B 24 -3,-1.5 -3,-2.6 98,-0.4 -1,-0.3 -0.822 65.5 -11.7 124.1-156.3 4.2 -14.5 34.6 53 53 A F E -I 48 0B 153 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.606 48.4-169.5 -92.1 139.6 3.6 -14.7 30.9 54 54 A V E -I 47 0B 15 -7,-2.9 -7,-2.5 -2,-0.3 2,-0.5 -0.988 17.6-134.6-131.6 133.4 6.2 -13.8 28.3 55 55 A K E +I 46 0B 67 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.729 34.3 170.1 -87.6 128.3 5.7 -13.4 24.5 56 56 A V E -I 45 0B 6 -11,-3.2 -11,-2.5 -2,-0.5 2,-0.5 -0.847 34.9-110.8-132.0 165.1 8.4 -15.1 22.4 57 57 A R E -IJ 44 77B 54 20,-2.7 20,-1.9 -2,-0.3 2,-0.6 -0.875 27.0-146.9 -95.6 130.2 9.2 -16.0 18.8 58 58 A Q E -IJ 43 76B 59 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.848 13.3-172.8 -98.2 118.9 9.1 -19.7 17.9 59 59 A Y E -IJ 42 75B 11 16,-2.5 16,-2.4 -2,-0.6 3,-0.3 -0.955 13.4-151.2-107.2 129.7 11.6 -20.8 15.2 60 60 A D E + 0 0 88 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.618 67.9 16.7 -98.5 155.4 11.2 -24.4 14.1 61 61 A Q E S+ 0 0 155 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.844 75.8 168.6 55.0 45.4 13.9 -26.7 12.7 62 62 A I E - J 0 73B 14 11,-3.1 11,-2.2 -3,-0.3 2,-0.3 -0.767 36.0-125.2 -89.6 122.1 16.9 -24.7 14.0 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.557 43.9 164.3 -64.2 129.4 20.2 -26.5 13.7 64 64 A I E -EJ 15 71B 7 7,-3.0 7,-2.8 -2,-0.3 2,-0.4 -0.988 29.3-151.9-149.8 150.9 21.8 -26.5 17.2 65 65 A E E -EJ 14 70B 36 -51,-2.3 -51,-2.6 -2,-0.3 2,-0.6 -0.998 7.9-164.0-129.3 130.7 24.6 -28.3 19.1 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-1.7 -2,-0.4 -53,-0.2 -0.930 73.7 -32.1-122.1 100.6 24.6 -28.7 22.8 67 67 A C T 3 S- 0 0 46 -55,-2.3 -1,-0.1 -2,-0.6 -54,-0.1 0.869 129.0 -39.5 63.3 39.4 27.9 -29.7 24.4 68 68 A G T 3 S+ 0 0 54 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.265 115.6 113.7 95.4 -11.9 29.0 -31.6 21.3 69 69 A H E < - J 0 66B 63 -3,-1.7 -3,-2.8 2,-0.0 2,-0.2 -0.852 56.3-145.2-100.7 121.9 25.6 -33.2 20.6 70 70 A K E + J 0 65B 156 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.531 28.2 151.1 -90.5 149.9 23.9 -32.1 17.3 71 71 A A E - J 0 64B 18 -7,-2.8 -7,-3.0 -2,-0.2 2,-0.4 -0.961 37.3-134.5-162.1 164.2 20.2 -31.6 16.8 72 72 A I E + J 0 63B 109 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.992 49.0 128.3-126.7 124.1 17.6 -29.7 14.9 73 73 A G E - 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