==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-SEP-08 3EM4 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,N.KING,C.ROYER,C.SCHIFFER . 398 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 140 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 . 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 . 60 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.8 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 6 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 . 4 8 2 0 0 5 2 5 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 98 0, 0.0 198,-1.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.7 15.8 21.8 38.8 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.881 360.0-163.1 -87.7 124.7 12.0 21.6 38.6 3 3 A I E -A 197 0A 64 194,-2.8 194,-2.1 -2,-0.5 2,-0.0 -0.940 11.0-130.8-125.0 136.7 11.3 20.2 35.1 4 4 A T - 0 0 66 -2,-0.4 192,-0.1 192,-0.2 187,-0.1 -0.192 1.5-150.1 -71.6 165.2 8.2 20.1 32.9 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 182,-0.1 185,-0.1 0.258 72.4 100.5-123.9 12.9 6.7 17.2 31.0 6 6 A W S S+ 0 0 211 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.771 98.1 30.5 -65.0 -26.6 5.1 19.0 28.1 7 7 A K S S- 0 0 60 -3,-0.0 0, 0.0 180,-0.0 0, 0.0 -0.850 112.4 -80.1-120.2 165.5 8.2 17.7 26.3 8 8 A R - 0 0 139 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.410 46.1-115.5 -65.4 138.8 10.3 14.6 27.0 9 9 A P + 0 0 8 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.465 51.0 167.0 -79.6 71.7 12.6 15.1 29.9 10 10 A L E +D 23 0B 64 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.730 6.6 174.5 -87.1 133.3 15.8 14.7 28.0 11 11 A V E -D 22 0B 21 11,-2.8 11,-3.0 -2,-0.4 2,-0.4 -0.875 34.6-104.0-132.1 163.5 19.1 15.8 29.7 12 12 A T E -D 21 0B 96 -2,-0.3 55,-1.3 9,-0.2 2,-0.3 -0.775 38.1-171.7 -88.3 130.1 22.8 15.7 29.0 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.3 -2,-0.4 2,-0.5 -0.905 14.7-140.5-118.6 156.1 24.7 13.0 30.8 14 14 A R E +DE 19 65B 42 51,-2.5 51,-2.4 -2,-0.3 2,-0.4 -0.963 24.9 165.7-120.0 121.4 28.5 12.3 31.0 15 15 A I E > S-D 18 0B 2 3,-2.4 3,-1.5 -2,-0.5 49,-0.1 -0.933 75.6 -18.0-139.3 114.4 29.9 8.8 30.9 16 16 A G T 3 S- 0 0 80 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.853 126.1 -57.5 62.2 35.9 33.6 8.1 30.3 17 17 A G T 3 S+ 0 0 76 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.731 109.5 134.0 53.3 24.9 33.8 11.6 28.9 18 18 A Q E < -D 15 0B 103 -3,-1.5 -3,-2.4 2,-0.0 2,-0.5 -0.894 50.9-143.6 -90.9 133.1 31.1 10.7 26.4 19 19 A L E +D 14 0B 86 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.870 30.7 169.0 -94.5 125.2 28.4 13.3 26.1 20 20 A K E -D 13 0B 40 -7,-2.3 -7,-3.2 -2,-0.5 2,-0.5 -0.979 35.4-125.6-138.5 150.3 25.0 11.7 25.6 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.843 37.3 179.0 -91.6 129.3 21.4 12.7 25.6 22 22 A A E -Df 11 83B 0 -11,-3.0 -11,-2.8 -2,-0.5 2,-0.4 -0.955 27.1-119.8-137.7 155.5 19.2 10.6 28.0 23 23 A L E -Df 10 84B 14 60,-2.7 62,-2.9 -2,-0.3 2,-0.8 -0.742 19.5-134.1 -94.8 125.2 15.6 10.4 29.1 24 24 A L E - f 0 85B 2 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.746 35.3-172.6 -76.8 112.6 14.7 10.8 32.8 25 25 A D > + 0 0 0 60,-2.5 3,-1.6 -2,-0.8 62,-0.2 -0.850 31.9 178.0-126.3 104.7 12.3 7.9 33.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.626 88.9 61.7 -74.5 -16.2 10.2 7.2 36.4 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.332 88.6 88.5 -90.4 8.0 8.7 4.1 34.5 28 28 A A < - 0 0 0 -3,-1.6 59,-2.9 373,-0.3 60,-0.2 -0.917 53.3-169.2-111.5 122.6 12.2 2.5 34.2 29 29 A D S S+ 0 0 36 -2,-0.5 59,-0.8 57,-0.2 2,-0.2 0.896 78.8 37.1 -66.5 -39.7 13.5 0.2 37.0 30 30 A D S S- 0 0 59 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.661 81.4-114.9-115.9 164.0 16.9 0.2 35.3 31 31 A T - 0 0 2 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.877 35.2-175.9 -97.8 126.7 19.3 2.6 33.4 32 32 A V E -gH 76 84B 0 52,-1.9 52,-2.9 -2,-0.5 2,-0.3 -0.991 4.3-172.2-133.1 124.1 19.8 1.5 29.8 33 33 A L E -g 77 0B 1 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.844 30.1-101.7-117.4 151.5 22.2 3.2 27.4 34 34 A E - 0 0 31 -2,-0.3 -1,-0.1 43,-0.2 169,-0.1 -0.126 68.2 -52.3 -67.5 170.3 22.6 2.6 23.7 35 35 A E S S+ 0 0 64 167,-0.2 2,-0.3 43,-0.2 -1,-0.2 -0.130 76.4 138.0 -58.0 130.2 25.5 0.5 22.5 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.952 53.2-103.5-167.0 148.7 28.9 1.6 23.8 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.689 36.6 178.8 -82.7 129.9 32.1 0.0 25.1 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.980 27.5-119.2-123.4 141.8 32.5 0.2 28.8 39 39 A P + 0 0 113 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.349 67.8 42.3 -73.3 162.1 35.5 -1.4 30.5 40 40 A G S S- 0 0 63 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.223 93.9 -40.2 99.2 174.5 35.3 -4.1 33.1 41 41 A K - 0 0 97 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.496 55.8-178.7 -75.0 147.2 33.3 -7.3 33.7 42 42 A W E -I 59 0B 127 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.954 17.7-137.2-142.1 156.7 29.6 -7.3 32.8 43 43 A K E -I 58 0B 47 15,-1.4 15,-2.6 -2,-0.3 2,-0.1 -0.920 27.1-108.1-115.5 145.1 26.9 -10.0 33.0 44 44 A P E +I 57 0B 91 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.418 45.9 168.6 -65.1 142.0 24.3 -10.8 30.3 45 45 A K E -I 56 0B 22 11,-2.1 11,-3.4 -2,-0.1 2,-0.4 -0.984 27.9-139.1-149.3 156.8 20.7 -9.6 31.2 46 46 A M E -I 55 0B 101 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.950 20.1-177.6-112.2 140.1 17.4 -9.2 29.6 47 47 A I E -I 54 0B 13 7,-2.3 7,-2.5 -2,-0.4 2,-0.3 -0.995 7.5-160.1-131.5 152.7 15.1 -6.2 30.2 48 48 A G E +I 53 0B 7 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.931 24.1 152.4-136.4 153.9 11.6 -5.5 28.9 49 49 A G E > -I 52 0B 8 3,-1.6 3,-0.8 -2,-0.3 2,-0.2 -0.405 68.4 -29.2-133.6-141.0 9.0 -2.9 28.2 50 50 A L T 3 S+ 0 0 15 351,-0.2 101,-1.3 1,-0.2 102,-0.7 -0.606 126.9 31.2 -78.6 143.3 6.2 -2.9 25.6 51 51 A G T 3 S- 0 0 39 128,-0.3 2,-0.2 -2,-0.2 -1,-0.2 0.199 123.0 -67.7 96.7 -13.8 7.1 -4.8 22.4 52 52 A G E < -I 49 0B 33 -3,-0.8 -3,-1.6 100,-0.1 99,-0.5 -0.771 62.4 -57.9 126.4-174.9 9.3 -7.4 24.0 53 53 A F E -I 48 0B 135 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.666 35.5-150.7-105.1 159.6 12.7 -7.8 25.8 54 54 A I E -I 47 0B 17 -7,-2.5 -7,-2.3 -2,-0.2 2,-0.4 -0.964 19.3-119.2-127.7 152.0 16.2 -7.0 24.8 55 55 A K E +I 46 0B 126 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 40.6 173.0 -88.5 132.4 19.5 -8.5 25.7 56 56 A V E -I 45 0B 3 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.5 -0.837 33.8-113.8-132.7 168.8 21.9 -6.1 27.4 57 57 A R E -IJ 44 77B 42 20,-2.5 20,-2.1 -2,-0.3 2,-0.7 -0.934 28.5-142.0-105.6 133.2 25.3 -6.1 29.2 58 58 A Q E -IJ 43 76B 64 -15,-2.6 -15,-1.4 -2,-0.5 2,-0.4 -0.868 18.0-175.5-101.6 112.9 25.2 -5.2 32.9 59 59 A Y E -IJ 42 75B 6 16,-3.0 16,-2.9 -2,-0.7 3,-0.3 -0.887 12.3-151.4-105.1 132.1 28.1 -3.0 34.2 60 60 A D E + 0 0 86 -19,-0.5 14,-0.2 -2,-0.4 13,-0.0 -0.718 68.0 16.7-101.6 156.5 28.2 -2.3 37.9 61 61 A Q E S+ 0 0 157 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.887 77.4 162.1 52.5 50.1 29.7 0.7 39.7 62 62 A I E - J 0 73B 21 11,-2.4 11,-2.0 -3,-0.3 2,-0.2 -0.867 35.9-130.3 -97.0 122.5 29.8 2.9 36.6 63 63 A P E + J 0 72B 86 0, 0.0 2,-0.3 0, 0.0 -47,-0.3 -0.584 30.1 177.3 -67.8 140.6 30.2 6.7 37.3 64 64 A V E - J 0 71B 8 7,-2.7 7,-2.6 -2,-0.2 2,-0.6 -0.989 22.9-142.5-140.2 143.2 27.7 8.9 35.4 65 65 A E E -EJ 14 70B 34 -51,-2.4 -51,-2.5 -2,-0.3 2,-0.6 -0.949 17.8-176.0-109.1 116.1 27.2 12.7 35.5 66 66 A I E S-E 13 0B 3 3,-2.8 3,-0.3 -2,-0.6 -53,-0.2 -0.916 71.6 -34.7-114.9 102.6 23.6 13.8 35.3 67 67 A C S S- 0 0 62 -55,-1.3 -1,-0.1 -2,-0.6 3,-0.1 0.910 127.3 -39.4 51.7 51.3 23.1 17.6 35.1 68 68 A G S S+ 0 0 82 1,-0.2 2,-0.5 -3,-0.0 -1,-0.2 0.686 114.6 119.5 76.0 19.7 26.1 18.3 37.5 69 69 A H - 0 0 65 -3,-0.3 -3,-2.8 2,-0.0 2,-0.8 -0.974 53.3-151.3-122.5 117.4 25.2 15.3 39.7 70 70 A K E + J 0 65B 98 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.794 27.6 162.8 -96.3 105.0 27.9 12.7 40.0 71 71 A V E - J 0 64B 11 -7,-2.6 -7,-2.7 -2,-0.8 2,-0.4 -0.787 23.3-154.5-114.0 160.4 26.4 9.2 40.7 72 72 A I E + J 0 63B 102 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.993 38.4 101.9-135.1 134.4 27.8 5.7 40.4 73 73 A G E - 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