==== 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 4DJR . 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) . 9853.0 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 . 14 7.1 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 . 22 11.1 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 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 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 68 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.7 27.8 22.5 34.6 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.968 360.0-162.4-105.5 129.5 24.1 22.9 34.4 3 3 A I E -A 197 0A 31 194,-3.4 194,-2.6 -2,-0.5 2,-0.1 -0.955 2.6-155.3-119.0 119.3 23.1 26.0 32.4 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.381 16.0-130.3 -86.0 174.9 19.7 27.5 32.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.139 76.0 104.1-124.1 19.8 18.2 29.6 29.8 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.739 95.8 34.6 -70.1 -22.0 16.9 32.8 31.4 7 7 A K S S- 0 0 174 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.857 111.1 -81.3-120.2 163.2 20.1 34.4 29.9 8 8 A R - 0 0 134 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.428 45.3-118.4 -60.8 133.8 21.9 33.6 26.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.445 51.8 164.7 -77.1 71.1 24.1 30.5 27.2 10 10 A L E +D 23 0B 91 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.705 9.0 176.0 -87.8 137.0 27.4 32.3 26.5 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.7 -2,-0.3 2,-0.4 -0.942 33.4-104.2-136.9 160.6 30.6 30.6 27.5 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.726 38.5-172.3 -84.5 133.3 34.3 31.3 27.1 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.4 -0.864 17.3-142.2-120.2 158.2 36.1 29.2 24.6 14 14 A R E +DE 19 65B 148 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.994 30.2 160.7-120.4 125.7 39.8 28.9 23.7 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.5 -2,-0.4 49,-0.1 -0.983 65.3 -3.9-150.6 132.0 40.7 28.5 20.0 16 16 A G T 3 S- 0 0 54 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.787 131.2 -57.9 57.7 25.7 44.0 29.0 18.0 17 17 A G T 3 S+ 0 0 58 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.359 116.8 108.1 85.8 -1.5 45.3 30.2 21.3 18 18 A Q E < -D 15 0B 126 -3,-2.5 -3,-2.6 0, 0.0 2,-0.4 -0.800 63.9-125.7-112.4 148.6 42.8 33.0 21.8 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.766 34.4 164.6 -91.5 138.3 39.8 33.5 24.2 20 20 A K E -D 13 0B 52 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.4 -0.954 35.8-117.5-142.0 161.4 36.4 34.3 22.8 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.861 38.1 177.4 -99.9 136.9 32.8 34.3 24.0 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.5 -0.981 27.6-118.3-142.6 154.2 30.4 31.9 22.2 23 23 A L E -Df 10 84B 10 60,-2.9 62,-3.2 -2,-0.3 2,-0.7 -0.781 21.6-130.0 -96.0 125.2 26.8 30.9 22.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.664 36.1-174.7 -72.8 114.3 25.8 27.3 23.0 25 25 A D > + 0 0 17 60,-2.7 3,-1.8 -2,-0.7 62,-0.3 -0.825 26.6 178.2-128.9 94.2 23.4 26.7 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.686 83.1 66.1 -68.9 -17.1 21.4 23.5 19.9 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.391 89.5 79.0 -81.6 0.4 19.7 24.9 16.8 28 28 A A < - 0 0 14 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.950 60.9-161.3-114.4 125.7 22.9 24.9 14.8 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.7 57,-0.2 2,-0.3 0.868 80.0 39.3 -61.6 -40.9 24.3 21.7 13.2 30 30 A D S S- 0 0 65 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.824 84.4-110.8-122.4 152.0 27.7 23.4 12.9 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.696 35.0-173.7 -81.0 128.6 30.0 25.7 14.9 32 32 A V E -gH 76 84B 2 52,-1.5 52,-2.9 -2,-0.4 2,-0.3 -0.988 1.4-170.5-131.4 119.5 30.3 29.1 13.2 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.5 -2,-0.4 47,-0.2 -0.823 29.6-102.5-110.2 148.3 32.7 31.8 14.4 34 34 A E - 0 0 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.216 68.0 -57.8 -58.4 157.4 33.0 35.5 13.4 35 35 A E S S+ 0 0 113 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.073 79.1 137.7 -47.2 130.1 35.8 36.4 11.1 36 36 A M - 0 0 27 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.955 53.6 -95.7-163.4 163.0 39.2 35.4 12.5 37 37 A N + 0 0 155 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.780 38.7 176.0 -89.3 135.4 42.5 33.9 11.3 38 38 A L - 0 0 14 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.987 30.6-110.7-131.9 146.2 43.0 30.2 11.9 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.371 72.0 30.0 -75.3 156.8 46.0 28.2 10.7 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.288 96.4 -34.8 95.3-178.1 46.0 25.5 8.0 41 41 A K - 0 0 95 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.496 53.2-168.5 -80.3 143.0 44.0 24.9 4.9 42 42 A W - 0 0 123 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.900 12.6-139.5-125.5 160.6 40.3 25.9 4.6 43 43 A K E -I 58 0B 39 15,-1.8 15,-3.2 -2,-0.3 2,-0.2 -0.966 25.5-114.2-116.8 135.0 37.6 25.0 2.1 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.534 46.5 166.5 -64.8 136.8 35.0 27.6 0.9 45 45 A K E -I 56 0B 99 11,-2.4 11,-2.8 -2,-0.2 2,-0.4 -0.922 28.3-135.3-145.2 163.1 31.5 26.5 1.9 46 46 A M E -I 55 0B 126 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 19.2-177.2-125.2 139.8 28.0 28.0 2.1 47 47 A I E -I 54 0B 28 7,-2.1 7,-2.6 -2,-0.4 2,-0.3 -0.974 13.3-142.1-132.2 154.1 25.6 27.8 5.0 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.857 20.8 166.9-118.7 146.5 22.0 29.0 5.5 49 49 A G E > -I 52 0B 24 3,-2.8 3,-0.9 101,-0.4 102,-0.1 -0.572 58.1 -61.4-134.5-158.3 20.2 30.4 8.4 50 50 A I T 3 S+ 0 0 32 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.831 132.4 41.6 -65.8 -30.2 17.0 32.3 9.2 51 51 A G T 3 S- 0 0 24 99,-2.2 2,-0.3 1,-0.3 100,-0.3 0.476 121.7 -87.6 -97.6 -1.1 18.0 35.3 7.0 52 52 A G E < -I 49 0B 26 -3,-0.9 -3,-2.8 98,-0.7 -1,-0.3 -0.909 63.1 -31.3 126.2-160.2 19.5 33.4 4.0 53 53 A F E -I 48 0B 151 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.718 44.6-174.2-106.6 146.0 22.9 32.1 3.0 54 54 A I E -I 47 0B 20 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.4 -0.918 26.6-113.8-129.3 160.5 26.4 33.2 3.7 55 55 A K E +I 46 0B 163 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 38.7 175.7 -92.0 134.9 29.9 32.2 2.6 56 56 A V E -I 45 0B 6 -11,-2.8 -11,-2.4 -2,-0.4 2,-0.5 -0.867 31.8-120.1-132.1 166.1 32.2 30.7 5.2 57 57 A R E -IJ 44 77B 43 20,-2.3 20,-2.4 -2,-0.3 2,-0.7 -0.956 27.9-143.6-105.9 125.6 35.6 29.1 5.4 58 58 A Q E -IJ 43 76B 43 -15,-3.2 -15,-1.8 -2,-0.5 2,-0.5 -0.858 16.5-174.0 -97.1 117.3 35.6 25.5 6.7 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.8 -2,-0.7 3,-0.3 -0.931 13.8-150.0-105.8 128.1 38.5 24.5 8.9 60 60 A D E + 0 0 91 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.678 65.2 10.7 -99.5 152.4 38.6 20.9 9.9 61 61 A Q E S+ 0 0 163 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.889 78.2 163.7 57.0 47.3 40.0 19.1 13.0 62 62 A I E - J 0 73B 21 11,-2.8 11,-2.2 -3,-0.3 2,-0.2 -0.862 37.5-125.3 -99.2 124.8 40.5 22.3 15.0 63 63 A P E + J 0 72B 80 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.507 32.5 176.7 -67.2 132.5 40.9 22.1 18.8 64 64 A I E -EJ 15 71B 3 7,-2.7 7,-2.1 -2,-0.2 2,-0.6 -0.984 19.9-152.0-138.4 124.8 38.4 24.2 20.8 65 65 A E E -EJ 14 70B 60 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.913 15.8-166.0 -98.9 120.4 38.2 24.2 24.6 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-2.1 -2,-0.6 -53,-0.2 -0.914 68.6 -31.2-115.3 109.1 34.7 25.0 25.6 67 67 A C T 3 S- 0 0 56 -55,-2.2 -1,-0.2 -2,-0.6 -54,-0.1 0.895 128.6 -45.4 49.7 42.5 34.1 26.0 29.2 68 68 A G T 3 S+ 0 0 52 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.404 116.4 113.5 86.7 -2.8 37.0 23.7 30.1 69 69 A H E < - 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0 0 7 -2,-2.5 -45,-0.1 -47,-0.2 70,-0.1 -0.600 54.1-123.1 -76.1 147.4 27.7 35.1 11.6 81 81 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.779 91.5 1.6 -63.0 -28.4 26.0 37.6 13.9 82 82 A V S S- 0 0 67 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.979 90.6 -85.4-150.4 159.9 27.6 36.0 16.9 83 83 A N - 0 0 12 -62,-0.3 -60,-2.9 -2,-0.3 2,-0.4 -0.526 50.6-166.7 -65.9 125.9 30.0 33.1 17.7 84 84 A I E -fH 23 32B 9 -52,-2.9 -52,-1.5 -2,-0.3 2,-0.7 -0.970 20.8-150.9-124.0 132.1 28.0 29.9 17.9 85 85 A I E -f 24 0B 0 -62,-3.2 -60,-2.7 -2,-0.4 -57,-0.2 -0.913 30.0-163.2 -96.2 115.0 29.0 26.5 19.2 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-1.4 -0.292 35.8 -85.5 -96.0-178.6 26.9 24.0 17.3 87 87 A R H 3> S+ 0 0 26 -59,-3.0 4,-2.4 -62,-0.3 5,-0.3 0.780 116.8 72.1 -59.8 -31.3 26.0 20.4 17.8 88 88 A N H 34 S+ 0 0 36 -59,-1.7 4,-0.4 1,-0.2 -1,-0.3 0.866 114.9 24.7 -54.4 -36.2 29.2 19.1 16.1 89 89 A L H <> S+ 0 0 0 -3,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.731 114.0 65.0 -99.8 -28.5 31.1 20.2 19.2 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 4,-0.2 0.907 102.5 52.4 -59.3 -38.8 28.4 20.2 21.8 91 91 A T T ><5S+ 0 0 32 -4,-2.4 3,-1.5 1,-0.2 -1,-0.2 0.905 104.8 56.4 -62.2 -37.6 28.2 16.4 21.3 92 92 A Q T 345S+ 0 0 93 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.846 107.6 46.6 -65.0 -34.0 32.0 16.2 21.9 93 93 A I T 3<5S- 0 0 10 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.339 119.2-109.7 -90.5 7.0 31.8 17.8 25.3 94 94 A G T < 5 + 0 0 49 -3,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.753 56.6 169.6 74.6 27.8 28.8 15.6 26.3 95 95 A C < + 0 0 3 -5,-2.6 10,-0.4 -6,-0.2 2,-0.3 -0.541 4.6 172.9 -78.4 132.1 26.2 18.3 26.2 96 96 A T E -B 198 0A 16 102,-2.0 102,-2.1 -2,-0.3 2,-0.4 -0.905 32.3-119.5-130.5 159.8 22.5 17.3 26.4 97 97 A L E -BC 197 103A 0 6,-2.7 6,-3.2 -2,-0.3 2,-0.4 -0.861 35.4-173.0 -94.2 139.7 19.2 19.1 26.8 98 98 A N E BC 196 102A 31 98,-2.3 98,-2.6 -2,-0.4 4,-0.2 -0.999 360.0 360.0-138.9 136.5 17.3 18.2 29.9 99 99 A F 0 0 48 2,-2.0 95,-0.2 -2,-0.4 96,-0.1 -0.891 360.0 360.0-156.5 360.0 13.8 19.0 31.2 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 1 B P 0 0 91 0, 0.0 -2,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 167.1 13.7 13.7 29.5 102 2 B Q E -C 98 0A 124 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.972 360.0-163.5-110.6 130.8 17.3 13.9 28.3 103 3 B I E -C 97 0A 33 -6,-3.2 -6,-2.7 -2,-0.4 2,-0.1 -0.967 7.2-150.7-116.1 118.3 17.8 14.8 24.6 104 4 B T - 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