==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAY-10 3MXD . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.N.L.NALAM,C.A.SCHIFFER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9578.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 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 3 1 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 70 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.0 27.7 22.3 34.7 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.929 360.0-162.4 -97.8 126.5 23.9 22.6 34.5 3 3 A I E -A 197 0A 32 194,-3.4 194,-2.8 -2,-0.5 2,-0.1 -0.957 2.0-155.8-116.8 118.9 23.1 25.7 32.6 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.409 16.1-129.9 -84.1 170.7 19.6 27.2 32.9 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.168 75.7 104.9-120.5 19.6 18.2 29.4 30.1 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.751 95.3 34.7 -67.3 -22.3 16.8 32.6 31.7 7 7 A K S S- 0 0 67 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.871 109.9 -82.2-122.6 161.0 20.0 34.2 30.2 8 8 A R - 0 0 125 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.416 44.8-118.0 -59.1 132.1 21.8 33.4 26.9 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.425 50.9 167.6 -74.3 72.0 24.1 30.4 27.5 10 10 A L E +D 23 0B 68 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.730 7.2 176.6 -87.9 132.7 27.3 32.3 26.8 11 11 A V E -D 22 0B 15 11,-2.9 11,-2.9 -2,-0.4 2,-0.4 -0.908 32.3-109.1-131.3 159.6 30.6 30.6 27.6 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.747 36.2-170.3 -85.7 135.4 34.3 31.4 27.3 13 13 A I E -DE 20 66B 1 7,-2.8 7,-2.2 -2,-0.4 2,-0.5 -0.881 16.5-141.9-120.8 156.6 36.1 29.3 24.7 14 14 A R E +DE 19 65B 144 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.990 31.2 159.5-118.9 121.8 39.8 29.0 24.0 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-2.2 -2,-0.5 49,-0.1 -0.994 67.0 -1.6-146.0 135.3 40.8 28.6 20.3 16 16 A G T 3 S- 0 0 57 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.800 130.3 -60.6 54.3 29.5 44.1 29.3 18.4 17 17 A G T 3 S+ 0 0 55 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.593 116.5 111.4 73.1 14.6 45.4 30.3 21.9 18 18 A Q E < -D 15 0B 127 -3,-2.2 -3,-2.8 2,-0.0 2,-0.4 -0.914 63.7-129.0-121.5 146.0 42.8 33.1 22.2 19 19 A L E +D 14 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.805 33.0 167.9 -95.9 133.3 39.8 33.5 24.5 20 20 A K E -D 13 0B 59 -7,-2.2 -7,-2.8 -2,-0.4 2,-0.4 -0.884 34.7-116.9-134.1 164.6 36.4 34.3 23.0 21 21 A E E +D 12 0B 114 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.901 38.5 177.6-101.5 135.5 32.8 34.4 24.1 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.9 -2,-0.4 2,-0.5 -0.979 27.6-120.2-141.9 155.0 30.4 32.0 22.3 23 23 A L E -Df 10 84B 6 60,-2.8 62,-3.2 -2,-0.3 2,-0.7 -0.806 21.2-131.3 -98.6 123.2 26.8 30.9 22.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.678 34.8-174.0 -73.4 114.6 25.9 27.3 23.1 25 25 A D > + 0 0 18 60,-2.6 3,-1.8 -2,-0.7 62,-0.3 -0.849 25.5 178.2-128.3 92.6 23.4 26.8 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.706 84.8 64.3 -70.3 -18.9 21.5 23.5 20.1 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.404 89.3 85.2 -80.2 1.9 19.6 24.9 17.0 28 28 A A < - 0 0 12 -3,-1.8 59,-3.2 57,-0.2 60,-0.2 -0.931 56.7-167.1-108.6 126.4 22.9 25.0 15.1 29 29 A D S S+ 0 0 47 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.869 79.0 40.1 -66.5 -41.4 24.3 21.9 13.3 30 30 A D S S- 0 0 67 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.805 84.0-114.4-119.8 152.1 27.7 23.6 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.3 2,-0.4 -0.730 35.8-174.4 -84.2 126.3 30.0 25.8 14.9 32 32 A V E -gH 76 84B 2 52,-1.8 52,-2.9 -2,-0.4 2,-0.3 -0.984 2.5-169.9-130.6 120.3 30.3 29.2 13.3 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.3 -2,-0.4 47,-0.2 -0.808 27.8-103.6-111.1 151.2 32.7 31.9 14.6 34 34 A E - 0 0 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.172 67.8 -53.6 -63.6 162.7 33.0 35.5 13.6 35 35 A E S S+ 0 0 118 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.082 81.3 137.3 -42.7 124.6 35.8 36.7 11.3 36 36 A M - 0 0 24 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.968 52.9 -99.7-162.9 164.7 39.1 35.6 12.7 37 37 A N + 0 0 154 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.818 36.2 174.6 -94.5 131.4 42.5 34.1 11.5 38 38 A L - 0 0 17 -2,-0.4 -2,-0.0 2,-0.1 2,-0.0 -0.986 29.2-116.6-128.9 145.1 43.1 30.3 12.0 39 39 A P + 0 0 103 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.312 68.9 30.5 -76.3 164.0 46.1 28.5 10.7 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 -0.211 97.1 -26.6 89.4-174.9 46.2 25.7 8.1 41 41 A K - 0 0 94 19,-0.1 19,-0.4 -2,-0.0 2,-0.3 -0.312 54.1-173.8 -73.6 151.5 44.0 24.9 5.1 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.967 14.2-141.3-139.2 160.6 40.4 25.9 4.7 43 43 A K E -I 58 0B 44 15,-1.8 15,-3.1 -2,-0.3 2,-0.2 -0.973 25.2-114.6-119.3 135.7 37.7 25.2 2.2 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.540 46.8 165.5 -64.3 131.3 35.0 27.7 0.9 45 45 A K E -I 56 0B 26 11,-2.5 11,-3.0 -2,-0.2 2,-0.4 -0.922 28.4-136.4-140.2 166.1 31.5 26.6 2.0 46 46 A M E -I 55 0B 127 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.986 17.9-176.4-125.7 139.3 28.0 28.0 2.2 47 47 A I E -I 54 0B 26 7,-1.8 7,-2.5 -2,-0.4 2,-0.4 -0.949 16.8-133.6-130.1 157.4 25.5 27.7 5.0 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.916 24.8 169.0-116.2 134.0 21.9 28.9 5.5 49 49 A G E > -I 52 0B 21 3,-3.0 3,-0.6 -2,-0.4 102,-0.1 -0.403 55.8 -68.6-122.2-159.7 20.3 30.6 8.5 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.825 131.1 39.1 -67.9 -29.8 17.1 32.4 9.3 51 51 A G T 3 S- 0 0 25 99,-2.4 2,-0.3 1,-0.3 100,-0.3 0.475 123.2 -79.5-100.2 -3.4 17.9 35.3 7.0 52 52 A G E < -I 49 0B 26 98,-0.6 -3,-3.0 -3,-0.6 -1,-0.3 -0.913 64.9 -37.9 134.1-164.2 19.5 33.6 4.0 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.682 43.8-171.1-105.3 150.8 22.8 32.1 3.1 54 54 A I E -I 47 0B 18 -7,-2.5 -7,-1.8 -2,-0.3 2,-0.4 -0.910 25.2-115.1-131.0 161.1 26.4 33.2 3.8 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 38.5 176.4 -91.7 140.1 29.8 32.2 2.7 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-2.5 -2,-0.4 2,-0.5 -0.911 31.8-118.6-136.6 165.6 32.2 30.7 5.3 57 57 A R E -IJ 44 77B 43 20,-2.4 20,-2.0 -2,-0.3 2,-0.7 -0.948 28.0-144.0-105.0 123.8 35.6 29.2 5.5 58 58 A Q E -IJ 43 76B 59 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.5 -0.819 16.2-174.2 -93.2 114.4 35.6 25.6 6.8 59 59 A Y E - J 0 75B 8 16,-2.9 16,-2.8 -2,-0.7 3,-0.3 -0.936 14.7-150.1-104.1 125.6 38.6 24.7 9.0 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.628 65.0 10.5 -98.3 151.9 38.7 21.0 9.9 61 61 A Q E S+ 0 0 161 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.871 78.1 165.5 57.1 46.9 40.0 19.2 13.0 62 62 A I E - J 0 73B 21 11,-2.8 11,-2.2 -3,-0.3 2,-0.2 -0.846 34.7-128.9 -98.4 123.1 40.5 22.4 15.1 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.516 33.2 173.1 -70.0 138.4 41.0 22.0 18.8 64 64 A I E -EJ 15 71B 4 7,-3.2 7,-2.3 -2,-0.2 2,-0.6 -0.983 23.9-146.8-151.1 129.3 38.7 24.2 20.9 65 65 A E E -EJ 14 70B 86 -51,-2.4 -51,-2.1 -2,-0.3 2,-0.6 -0.905 16.2-168.7-106.0 120.4 38.2 24.3 24.7 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.8 -2,-0.6 -53,-0.2 -0.920 71.4 -26.8-118.3 106.9 34.7 25.1 25.7 67 67 A C T 3 S- 0 0 55 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.882 128.0 -48.7 59.2 37.3 34.1 25.9 29.4 68 68 A G T 3 S+ 0 0 57 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.474 116.1 115.1 80.7 2.0 37.1 23.7 30.2 69 69 A H E < - 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