==== 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 3EM6 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.J.ROYER,N.M.KING,M.PRABU-JEYABALAN,C.NG,E.A.NALIVAIKA,C.A. . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9484.0 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 1 3 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 79 0, 0.0 198,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 149.6 27.4 6.3 -3.7 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.995 360.0-164.0-110.8 129.6 23.7 6.0 -3.4 3 3 A I E -A 197 0A 35 194,-2.9 194,-2.6 -2,-0.4 2,-0.1 -0.968 3.9-151.5-121.1 122.9 22.8 2.8 -1.4 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.430 14.4-130.4 -89.2 169.0 19.3 1.3 -1.5 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.075 77.0 102.4-117.7 23.5 17.8 -0.7 1.4 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.787 97.5 30.9 -70.7 -28.4 16.4 -3.9 -0.2 7 7 A K S S- 0 0 173 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.826 111.9 -78.0-119.5 164.5 19.5 -5.5 1.2 8 8 A R - 0 0 137 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.384 45.6-116.6 -58.1 134.1 21.5 -4.6 4.3 9 9 A P + 0 0 2 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.420 52.5 167.1 -73.9 70.0 23.7 -1.5 3.7 10 10 A L E +D 23 0B 85 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.726 6.8 174.1 -88.9 130.1 27.0 -3.5 4.2 11 11 A V E -D 22 0B 12 11,-2.8 11,-3.0 -2,-0.4 2,-0.4 -0.920 33.6-108.7-130.5 159.3 30.2 -1.8 3.1 12 12 A T E -D 21 0B 62 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.744 35.7-168.5 -86.6 132.5 33.9 -2.6 3.4 13 13 A I E -DE 20 66B 1 7,-3.5 7,-2.4 -2,-0.4 2,-0.5 -0.882 14.9-141.1-118.0 152.9 35.9 -0.5 5.9 14 14 A R E +DE 19 65B 133 51,-2.5 51,-2.4 -2,-0.3 2,-0.3 -0.979 27.9 163.3-111.7 125.1 39.6 -0.2 6.4 15 15 A I E > S-D 18 0B 2 3,-2.5 3,-1.7 -2,-0.5 49,-0.1 -0.949 71.8 -13.8-144.1 119.0 40.9 0.1 9.9 16 16 A G T 3 S- 0 0 73 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.853 127.5 -55.6 59.6 37.1 44.5 -0.5 11.0 17 17 A G T 3 S+ 0 0 54 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.550 114.4 123.1 71.1 7.7 45.2 -2.1 7.6 18 18 A Q E < -D 15 0B 109 -3,-1.7 -3,-2.5 2,-0.0 2,-0.5 -0.842 55.8-142.5 -99.7 138.6 42.4 -4.6 8.2 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.882 29.6 167.7 -99.1 126.9 39.5 -4.9 5.9 20 20 A K E -D 13 0B 37 -7,-2.4 -7,-3.5 -2,-0.5 2,-0.4 -0.947 34.6-121.9-133.3 155.8 36.1 -5.5 7.5 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.844 36.5 179.3 -94.3 135.1 32.4 -5.5 6.5 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.8 -2,-0.4 2,-0.5 -0.986 27.0-119.4-141.2 151.7 30.2 -3.1 8.4 23 23 A L E -Df 10 84B 10 60,-3.0 62,-2.8 -2,-0.3 2,-0.7 -0.771 21.5-130.6 -95.0 123.2 26.6 -2.0 8.5 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.647 36.1-173.5 -71.1 112.9 25.7 1.6 7.8 25 25 A D > + 0 0 16 60,-2.4 3,-1.6 -2,-0.7 62,-0.3 -0.840 26.0 178.4-129.0 92.6 23.4 2.1 10.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.695 84.9 61.0 -70.0 -18.1 21.4 5.4 11.0 27 27 A G T 3 S+ 0 0 21 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.460 88.8 86.9 -85.0 -3.7 19.8 4.1 14.2 28 28 A A < - 0 0 12 -3,-1.6 59,-2.7 57,-0.2 60,-0.1 -0.883 57.6-166.0 -98.6 124.2 23.2 3.8 16.0 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.846 78.1 38.8 -65.0 -37.9 24.5 6.9 17.7 30 30 A D S S- 0 0 68 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.769 83.2-113.4-122.2 159.5 27.9 5.3 17.9 31 31 A T - 0 0 2 43,-0.4 45,-2.4 -2,-0.3 2,-0.4 -0.804 34.4-176.2 -93.3 126.1 30.2 3.0 15.9 32 32 A V E -gH 76 84B 4 52,-2.0 52,-2.8 -2,-0.5 2,-0.3 -0.988 2.4-171.7-131.0 121.6 30.7 -0.4 17.4 33 33 A L E -g 77 0B 2 43,-3.0 45,-2.4 -2,-0.4 3,-0.2 -0.841 29.9 -99.8-112.2 152.8 33.0 -3.1 16.0 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.086 68.3 -55.6 -58.1 164.6 33.5 -6.7 17.0 35 35 A E S S+ 0 0 119 43,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.175 79.5 138.7 -49.4 124.4 36.4 -7.8 19.2 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.965 52.0-101.8-158.8 163.9 39.7 -6.6 17.8 37 37 A N + 0 0 141 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.816 35.7 175.4 -95.4 131.2 42.9 -5.1 18.9 38 38 A L - 0 0 17 -2,-0.5 -2,-0.0 2,-0.1 39,-0.0 -0.976 28.6-117.2-126.4 146.6 43.5 -1.4 18.4 39 39 A P + 0 0 111 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.258 68.7 43.1 -76.7 171.0 46.5 0.5 19.7 40 40 A G S S- 0 0 62 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 -0.019 94.9 -42.4 87.7 171.4 46.5 3.4 22.2 41 41 A K - 0 0 98 19,-0.0 19,-0.4 18,-0.0 2,-0.3 -0.309 55.6-171.3 -69.2 153.8 44.7 4.0 25.5 42 42 A W - 0 0 120 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.968 16.5-133.3-143.4 158.6 41.0 3.1 25.8 43 43 A K E -I 58 0B 45 15,-1.5 15,-2.8 -2,-0.3 2,-0.2 -0.944 24.3-119.3-113.4 133.2 38.3 3.7 28.4 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.549 46.8 166.5 -63.6 134.2 35.9 1.0 29.7 45 45 A K E -I 56 0B 27 11,-2.4 11,-2.4 -2,-0.2 2,-0.4 -0.934 30.1-136.3-143.7 168.7 32.3 2.0 28.9 46 46 A M E +I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 18.6 179.8-127.2 140.4 28.8 0.7 28.7 47 47 A I E -I 54 0B 29 7,-1.8 7,-2.3 -2,-0.4 2,-0.3 -0.989 16.7-138.6-135.9 150.3 26.2 1.2 26.0 48 48 A G E +I 53 0B 40 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.805 26.1 158.7-107.1 146.9 22.6 -0.0 25.6 49 49 A G E > -I 52 0B 25 3,-2.0 3,-1.3 101,-0.4 100,-0.1 -0.585 60.7 -47.4-137.7-150.8 20.8 -1.3 22.6 50 50 A L T 3 S+ 0 0 33 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.864 134.1 33.2 -56.6 -46.1 17.8 -3.4 21.8 51 51 A G T 3 S- 0 0 24 99,-2.1 2,-0.3 1,-0.3 -1,-0.3 0.185 121.7 -86.7-102.2 16.0 18.5 -6.3 24.1 52 52 A G E < -I 49 0B 25 -3,-1.3 -3,-2.0 98,-0.3 -1,-0.3 -0.753 66.6 -24.8 114.6-160.5 20.2 -4.4 27.0 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.666 44.5-172.6-103.0 142.9 23.7 -3.2 27.8 54 54 A I E -I 47 0B 19 -7,-2.3 -7,-1.8 -2,-0.3 2,-0.4 -0.895 26.8-114.7-123.1 159.6 27.2 -4.4 26.8 55 55 A K E +I 46 0B 170 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.789 39.2 174.9 -91.6 135.7 30.7 -3.6 27.9 56 56 A V E -I 45 0B 5 -11,-2.4 -11,-2.4 -2,-0.4 2,-0.5 -0.891 32.6-122.3-134.1 163.3 32.9 -1.9 25.3 57 57 A R E -IJ 44 77B 48 20,-2.2 20,-2.2 -2,-0.3 2,-0.7 -0.960 29.5-141.1-106.5 124.4 36.4 -0.4 25.0 58 58 A Q E -IJ 43 76B 61 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.5 -0.796 18.1-174.1 -95.1 117.0 36.3 3.2 23.8 59 59 A Y E - J 0 75B 4 16,-2.9 16,-3.1 -2,-0.7 3,-0.3 -0.939 10.8-155.9-108.7 126.9 39.0 4.2 21.4 60 60 A D E + 0 0 82 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.691 65.5 15.4-103.4 156.2 39.1 7.9 20.4 61 61 A Q E S+ 0 0 163 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.885 79.0 162.3 52.1 48.4 40.6 9.6 17.3 62 62 A I E - J 0 73B 21 11,-2.9 11,-2.2 -3,-0.3 2,-0.3 -0.848 37.3-127.5 -97.8 127.2 40.9 6.4 15.3 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.597 33.2 173.4 -74.9 133.4 41.3 6.6 11.5 64 64 A V E - J 0 71B 6 7,-2.6 7,-3.5 -2,-0.3 2,-0.5 -0.984 23.8-146.0-135.5 144.0 38.8 4.6 9.5 65 65 A E E -EJ 14 70B 80 -51,-2.4 -51,-2.5 -2,-0.3 2,-0.6 -0.974 15.1-170.2-112.5 119.7 38.2 4.5 5.7 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-1.8 -2,-0.5 -53,-0.2 -0.929 75.0 -27.1-115.7 107.4 34.6 3.9 4.8 67 67 A C T 3 S- 0 0 56 -55,-1.5 -1,-0.2 -2,-0.6 -54,-0.1 0.865 127.9 -49.4 53.9 38.4 34.1 3.2 1.1 68 68 A G T 3 S+ 0 0 53 1,-0.3 2,-0.5 -54,-0.0 -1,-0.3 0.435 114.2 121.5 81.9 -1.1 37.2 5.2 0.4 69 69 A H E < - J 0 66B 70 -3,-1.8 -3,-3.4 0, 0.0 2,-0.5 -0.870 59.6-135.2 -96.2 126.3 36.1 8.1 2.6 70 70 A K E + J 0 65B 84 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.667 27.9 174.1 -86.4 122.5 38.5 8.9 5.4 71 71 A V E - 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