==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-FEB-12 4DJQ . COMPND 2 MOLECULE: POL POLYPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9725.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 34.3 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 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 2 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 . 2 4 1 0 2 0 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 68 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.6 2.5 6.6 -34.6 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.958 360.0-164.0-102.4 126.8 -1.3 6.2 -34.5 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.959 3.6-153.8-118.0 118.7 -2.2 3.0 -32.5 4 4 A T - 0 0 67 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.371 15.4-130.3 -83.6 173.7 -5.7 1.5 -32.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.163 76.1 104.0-122.8 18.1 -7.2 -0.6 -30.0 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.771 95.5 33.7 -67.7 -24.4 -8.6 -3.8 -31.5 7 7 A K S S- 0 0 66 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.838 110.4 -80.1-119.1 164.1 -5.4 -5.4 -30.0 8 8 A R - 0 0 132 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.413 45.3-119.0 -60.1 135.5 -3.5 -4.6 -26.8 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.459 51.0 165.9 -80.7 72.1 -1.3 -1.5 -27.4 10 10 A L E +D 23 0B 84 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.704 7.9 175.1 -88.5 135.7 2.0 -3.4 -26.6 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.6 -2,-0.3 2,-0.4 -0.946 33.5-104.9-136.1 160.8 5.2 -1.7 -27.6 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.729 37.0-170.8 -85.4 131.7 8.9 -2.4 -27.2 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.883 16.5-141.8-117.4 157.8 10.7 -0.3 -24.6 14 14 A R E +DE 19 65B 145 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.986 27.4 162.1-120.0 122.0 14.4 0.1 -23.9 15 15 A I S S- 0 0 2 3,-2.4 3,-0.4 -2,-0.5 49,-0.1 -0.816 76.0 -12.8-144.2 95.6 15.4 0.4 -20.2 16 16 A G S S- 0 0 63 -2,-0.3 3,-0.1 47,-0.2 48,-0.1 0.893 124.8 -55.8 80.1 42.7 19.0 -0.3 -19.4 17 17 A G S S+ 0 0 55 1,-0.2 2,-0.5 0, 0.0 -1,-0.2 0.400 115.1 118.4 72.7 -5.7 20.0 -1.9 -22.7 18 18 A Q - 0 0 119 -3,-0.4 -3,-2.4 2,-0.0 2,-0.4 -0.817 57.9-145.0-100.5 131.8 17.2 -4.3 -22.1 19 19 A L E +D 14 0B 126 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.804 26.1 171.0 -90.3 133.2 14.3 -4.6 -24.5 20 20 A K E -D 13 0B 52 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.962 32.9-121.1-135.0 156.6 11.0 -5.3 -22.9 21 21 A E E +D 12 0B 102 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.835 37.7 176.6 -94.7 137.0 7.4 -5.4 -24.1 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.984 28.1-118.1-143.3 154.3 5.0 -3.0 -22.2 23 23 A L E -Df 10 84B 15 60,-2.7 62,-3.0 -2,-0.3 2,-0.6 -0.786 21.0-130.1 -97.3 125.0 1.4 -2.0 -22.4 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.657 35.6-174.9 -73.4 116.3 0.5 1.6 -23.1 25 25 A D > + 0 0 18 60,-2.7 3,-1.8 -2,-0.6 62,-0.3 -0.836 24.7 178.0-129.5 90.9 -2.0 2.1 -20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.721 83.8 63.7 -68.7 -18.7 -3.9 5.4 -20.0 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.404 90.0 81.3 -82.1 0.6 -5.8 4.1 -17.0 28 28 A A < - 0 0 14 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.938 60.1-162.7-109.4 126.6 -2.5 3.9 -15.0 29 29 A D S S+ 0 0 49 -2,-0.5 59,-1.6 57,-0.2 2,-0.3 0.850 78.2 42.5 -65.3 -36.7 -1.1 7.0 -13.3 30 30 A D S S- 0 0 67 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.765 83.0-113.7-119.3 155.9 2.3 5.3 -12.9 31 31 A T - 0 0 1 43,-0.5 45,-2.5 -2,-0.3 2,-0.4 -0.791 35.5-175.4 -88.6 125.0 4.6 3.1 -14.9 32 32 A V E -gH 76 84B 2 52,-1.7 52,-2.9 -2,-0.5 2,-0.3 -0.988 2.2-172.1-131.0 120.2 4.9 -0.3 -13.3 33 33 A L E -g 77 0B 2 43,-3.1 45,-2.4 -2,-0.4 47,-0.2 -0.839 29.4-102.7-112.1 148.8 7.3 -3.0 -14.5 34 34 A E - 0 0 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.179 67.3 -56.7 -59.6 160.3 7.7 -6.7 -13.5 35 35 A E S S+ 0 0 114 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.102 79.5 136.8 -47.2 129.9 10.5 -7.7 -11.2 36 36 A M - 0 0 22 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.953 53.8 -96.2-164.8 163.6 13.9 -6.7 -12.7 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.787 37.6 176.2 -92.2 134.6 17.1 -5.1 -11.5 38 38 A L - 0 0 19 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.989 30.1-112.2-130.7 145.6 17.7 -1.4 -12.0 39 39 A P S S+ 0 0 110 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.354 70.7 28.5 -76.7 158.8 20.7 0.6 -10.8 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.266 96.4 -31.0 93.2-177.7 20.7 3.2 -8.0 41 41 A K - 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.435 53.7-170.5 -76.7 146.9 18.7 3.9 -4.9 42 42 A W - 0 0 124 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.919 13.7-138.5-131.8 161.4 15.0 3.0 -4.7 43 43 A K E -I 58 0B 38 15,-1.9 15,-3.1 -2,-0.3 2,-0.2 -0.971 25.2-114.3-118.4 134.0 12.3 3.7 -2.2 44 44 A P E +I 57 0B 99 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.523 46.6 167.1 -62.8 134.5 9.7 1.2 -0.9 45 45 A K E -I 56 0B 91 11,-2.5 11,-2.7 -2,-0.2 2,-0.4 -0.921 27.6-138.0-140.9 163.8 6.2 2.3 -2.0 46 46 A M E -I 55 0B 128 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 18.2-176.4-125.2 143.2 2.7 0.8 -2.2 47 47 A I E -I 54 0B 26 7,-2.1 7,-2.6 -2,-0.4 2,-0.4 -0.983 15.0-139.1-136.6 151.3 0.2 1.1 -5.0 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.3 5,-0.2 2,-0.1 -0.913 22.2 170.3-117.6 132.6 -3.4 -0.1 -5.5 49 49 A G E > -I 52 0B 24 3,-3.1 3,-1.1 -2,-0.4 102,-0.1 -0.345 57.3 -65.1-119.6-158.9 -5.0 -1.6 -8.5 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.821 133.0 41.8 -65.7 -29.1 -8.2 -3.3 -9.3 51 51 A G T 3 S- 0 0 24 99,-2.2 2,-0.3 1,-0.3 -1,-0.2 0.362 122.0 -87.6-100.8 4.0 -7.4 -6.3 -7.1 52 52 A G E < -I 49 0B 26 -3,-1.1 -3,-3.1 98,-0.5 -1,-0.3 -0.848 64.2 -28.8 122.2-159.0 -5.9 -4.5 -4.1 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.694 44.2-174.5-107.1 145.6 -2.5 -3.2 -3.0 54 54 A I E -I 47 0B 19 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.4 -0.911 26.9-114.8-128.5 159.5 1.1 -4.3 -3.8 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.806 38.9 176.4 -90.6 135.1 4.5 -3.4 -2.7 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.5 -0.886 31.9-119.8-131.6 165.2 6.8 -1.9 -5.3 57 57 A R E -IJ 44 77B 41 20,-2.5 20,-2.3 -2,-0.3 2,-0.6 -0.950 28.5-145.3-104.3 123.9 10.3 -0.4 -5.5 58 58 A Q E -IJ 43 76B 37 -15,-3.1 -15,-1.9 -2,-0.5 2,-0.5 -0.849 15.7-174.2 -96.2 117.6 10.2 3.2 -6.7 59 59 A Y E - J 0 75B 8 16,-2.9 16,-2.8 -2,-0.6 3,-0.3 -0.947 14.3-149.9-107.8 128.1 13.2 4.3 -8.9 60 60 A D E + 0 0 89 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.656 65.1 11.2-100.5 152.6 13.3 8.0 -9.9 61 61 A Q E S+ 0 0 165 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.879 79.0 162.9 55.6 49.7 14.6 9.8 -12.9 62 62 A I E - J 0 73B 22 11,-2.8 11,-2.3 -3,-0.3 2,-0.2 -0.862 37.8-124.1-101.7 125.7 15.1 6.6 -15.0 63 63 A P E + J 0 72B 84 0, 0.0 2,-0.4 0, 0.0 9,-0.3 -0.505 32.5 175.8 -69.5 132.9 15.5 6.8 -18.8 64 64 A I E - J 0 71B 5 7,-2.7 7,-2.0 -2,-0.2 2,-0.6 -0.986 20.2-152.4-137.1 125.4 13.0 4.8 -20.8 65 65 A E E -EJ 14 70B 61 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.6 -0.906 16.1-165.0 -99.8 121.8 12.8 4.7 -24.6 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.6 -53,-0.2 -0.923 68.3 -31.5-117.7 107.7 9.3 3.9 -25.6 67 67 A C T 3 S- 0 0 56 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.901 128.9 -44.0 48.0 44.9 8.7 2.9 -29.2 68 68 A G T 3 S+ 0 0 53 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.417 117.5 112.1 86.2 -2.2 11.6 5.2 -30.2 69 69 A H E < - J 0 66B 67 -3,-2.0 -3,-3.2 2,-0.0 2,-0.3 -0.897 63.0-126.9-109.6 135.7 10.5 8.2 -28.0 70 70 A K E + J 0 65B 168 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.577 30.5 166.8 -88.6 135.7 12.6 9.2 -25.0 71 71 A A E - J 0 64B 2 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.3 -0.955 17.1-164.1-133.3 156.0 11.3 9.7 -21.4 72 72 A I E + J 0 63B 92 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.918 44.3 96.4-138.9 113.9 13.1 10.1 -18.1 73 73 A G E - J 0 62B 9 -11,-2.3 -11,-2.8 -2,-0.3 2,-0.3 -0.894 66.9 -27.4-171.2-163.1 11.0 9.5 -15.1 74 74 A T E - 0 0 43 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.521 43.8-172.9 -80.5 134.4 9.7 7.3 -12.3 75 75 A V E - J 0 59B 0 -16,-2.8 -16,-2.9 -2,-0.3 2,-0.4 -0.997 9.4-155.0-127.1 126.4 9.5 3.6 -12.7 76 76 A L E -gJ 32 58B 6 -45,-2.5 -43,-3.1 -2,-0.4 2,-0.5 -0.860 9.3-159.6 -98.9 137.3 7.9 1.3 -10.2 77 77 A V E +gJ 33 57B 1 -20,-2.3 -20,-2.5 -2,-0.4 -43,-0.2 -0.977 37.6 94.0-122.3 126.5 9.1 -2.3 -10.1 78 78 A G S S- 0 0 6 -45,-2.4 2,-2.6 -2,-0.5 -43,-0.2 -0.977 80.6 -35.7 175.6-169.4 7.0 -5.1 -8.5 79 79 A P + 0 0 93 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.271 67.9 152.6 -78.5 58.1 4.4 -7.8 -9.0 80 80 A T - 0 0 7 -2,-2.6 -45,-0.1 -47,-0.2 70,-0.1 -0.630 53.0-124.5 -77.2 147.2 2.3 -6.2 -11.7 81 81 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.785 91.2 3.5 -61.7 -28.3 0.5 -8.7 -14.0 82 82 A V S S- 0 0 65 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.979 90.1 -88.5-151.7 153.1 2.1 -7.0 -17.1 83 83 A N - 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