==== 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/HYDROLASE INHIBITOR 08-MAR-07 2P3D . COMPND 2 MOLECULE: POL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.SANCHES,S.KRAUCHENCO,N.H.MARTINS,A.GUSTCHINA,A.WLODAWER, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9923.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 147 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 44 22.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 4.5 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 1 3 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 . 3 3 2 0 1 3 0 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 79 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-172.5 12.1 -37.7 1.9 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.964 360.0-164.4-119.8 112.8 13.7 -36.1 -1.2 3 3 A I E -A 197 0A 31 194,-2.6 194,-2.7 -2,-0.5 2,-0.1 -0.865 5.7-153.0-101.9 114.5 11.4 -33.3 -2.6 4 4 A T E -A 196 0A 69 -2,-0.6 3,-0.4 192,-0.2 192,-0.1 -0.426 17.9-128.5 -77.5 165.4 12.3 -32.1 -6.2 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.170 76.8 109.4-110.0 19.7 11.3 -28.6 -7.0 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.855 92.5 23.4 -62.1 -36.6 9.4 -29.2 -10.3 7 7 A K S S- 0 0 128 -3,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.753 114.5 -70.2-116.9 174.0 6.2 -28.4 -8.4 8 8 A R - 0 0 110 -2,-0.2 2,-2.3 1,-0.1 119,-0.1 -0.451 49.5-121.3 -61.3 131.3 5.8 -26.3 -5.2 9 9 A P + 0 0 2 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.430 49.4 167.4 -76.3 67.4 7.2 -28.3 -2.3 10 10 A I E -D 23 0B 67 -2,-2.3 2,-0.3 13,-0.2 13,-0.3 -0.633 9.6-177.1 -80.9 139.0 4.0 -28.4 -0.3 11 11 A V E -D 22 0B 10 11,-3.6 11,-3.2 -2,-0.3 2,-0.3 -0.953 30.2 -99.4-135.1 160.0 3.8 -30.9 2.6 12 12 A T E -D 21 0B 77 -2,-0.3 55,-3.1 9,-0.2 2,-0.3 -0.594 40.1-177.6 -75.6 129.6 1.3 -32.0 5.2 13 13 A I E -DE 20 66B 0 7,-3.0 7,-2.8 -2,-0.3 2,-0.5 -0.922 18.2-149.5-124.6 157.4 1.6 -30.5 8.6 14 14 A K E +DE 19 65B 87 51,-1.7 51,-3.1 -2,-0.3 2,-0.5 -0.986 18.3 174.7-127.8 113.5 -0.4 -31.1 11.7 15 15 A V S S- 0 0 0 3,-3.0 3,-0.5 -2,-0.5 49,-0.1 -0.919 70.4 -31.0-126.6 105.1 -0.8 -28.1 14.0 16 16 A E S S- 0 0 74 -2,-0.5 -1,-0.1 47,-0.5 3,-0.1 0.962 125.5 -39.7 54.6 66.7 -3.0 -28.7 17.1 17 17 A G S S+ 0 0 61 1,-0.2 2,-0.5 -3,-0.0 -1,-0.2 0.606 118.3 113.7 63.0 10.5 -5.4 -31.3 15.7 18 18 A Q - 0 0 70 -3,-0.5 -3,-3.0 18,-0.0 2,-0.5 -0.955 57.0-149.2-120.0 123.2 -5.5 -29.4 12.4 19 19 A L E +D 14 0B 127 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.732 27.3 167.4 -84.4 129.2 -4.1 -30.7 9.2 20 20 A R E -D 13 0B 64 -7,-2.8 -7,-3.0 -2,-0.5 2,-0.5 -0.903 35.5-123.4-130.9 167.6 -2.8 -28.2 6.9 21 21 A E E -D 12 0B 130 -2,-0.3 62,-0.6 -9,-0.2 2,-0.3 -0.962 33.8-177.0-105.3 122.5 -0.7 -28.0 3.8 22 22 A A E -Df 11 83B 0 -11,-3.2 -11,-3.6 -2,-0.5 2,-0.4 -0.864 25.2-123.9-120.5 154.1 2.4 -25.9 4.1 23 23 A L E -Df 10 84B 15 60,-3.1 62,-3.5 -2,-0.3 2,-0.9 -0.811 22.9-129.4 -95.5 132.0 5.1 -25.0 1.6 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.7 -2,-0.4 62,-0.1 -0.763 35.4-169.2 -82.7 110.4 8.6 -25.9 2.7 25 25 A D > - 0 0 11 60,-2.4 3,-1.7 -2,-0.9 62,-0.4 -0.811 28.6-179.8-119.8 97.2 10.2 -22.5 2.1 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.716 86.5 61.8 -69.9 -14.9 14.0 -22.1 2.1 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.118 88.8 88.0 -94.0 19.8 13.6 -18.3 1.5 28 28 A A < - 0 0 15 -3,-1.7 59,-2.8 57,-0.2 60,-0.3 -0.967 55.0-167.0-123.0 118.2 11.6 -17.8 4.7 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.6 57,-0.2 2,-0.2 0.929 80.7 34.2 -58.7 -44.9 13.4 -17.0 8.0 30 30 A D S S- 0 0 61 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.508 84.6-111.5-111.5 171.1 10.2 -17.7 9.8 31 31 A T - 0 0 0 43,-0.4 45,-2.6 54,-0.2 2,-0.5 -0.913 31.1-165.4-105.0 135.5 7.2 -20.0 9.6 32 32 A V E -gH 76 84B 6 52,-2.7 52,-3.3 -2,-0.4 2,-0.5 -0.979 4.1-158.7-131.5 119.8 4.0 -18.3 8.7 33 33 A L E -g 77 0B 0 43,-3.6 45,-2.0 -2,-0.5 2,-0.8 -0.845 21.4-122.7-106.8 135.0 0.6 -20.0 9.1 34 34 A E - 0 0 48 -2,-0.5 49,-0.1 1,-0.2 43,-0.1 -0.650 67.1 -47.2 -87.6 105.0 -2.3 -18.7 7.2 35 35 A D S S+ 0 0 99 -2,-0.8 2,-0.5 43,-0.5 -1,-0.2 0.737 89.0 136.3 51.8 39.8 -5.4 -17.6 9.3 36 36 A I - 0 0 15 -3,-0.2 -1,-0.1 42,-0.1 -3,-0.1 -0.878 55.2-121.7-124.3 102.3 -5.6 -20.7 11.6 37 37 A N - 0 0 143 -2,-0.5 2,-0.6 1,-0.1 0, 0.0 -0.018 24.1-158.7 -43.5 123.4 -6.2 -19.9 15.3 38 38 A L - 0 0 8 2,-0.1 -1,-0.1 39,-0.0 -22,-0.0 -0.948 17.1-126.4-111.5 119.1 -3.6 -21.2 17.7 39 39 A S S S+ 0 0 83 -2,-0.6 2,-0.1 -23,-0.1 -23,-0.0 -0.252 73.2 54.4 -47.9 144.5 -4.4 -21.7 21.3 40 40 A G S S- 0 0 64 2,-0.0 2,-0.2 19,-0.0 -2,-0.1 -0.431 90.2 -62.0 115.4 172.5 -1.9 -19.9 23.6 41 41 A K - 0 0 163 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.604 48.0-167.6 -91.6 157.3 -0.6 -16.4 24.0 42 42 A W - 0 0 109 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.854 16.1-135.3-138.2 171.0 1.4 -14.4 21.4 43 43 A K E -I 58 0B 104 15,-1.7 15,-2.6 -2,-0.3 2,-0.0 -0.962 37.2 -98.7-129.1 147.4 3.5 -11.3 20.9 44 44 A P E +I 57 0B 97 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.349 49.6 161.8 -73.0 147.3 3.2 -8.8 17.9 45 45 A K E -I 56 0B 101 11,-1.7 11,-3.2 2,-0.0 2,-0.4 -0.976 27.1-143.3-159.3 157.4 5.6 -9.2 15.0 46 46 A I E -I 55 0B 97 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.970 9.7-165.7-136.5 119.2 6.0 -8.1 11.4 47 47 A I E -I 54 0B 18 7,-1.7 7,-1.6 -2,-0.4 2,-0.3 -0.818 11.8-147.2 -98.2 146.1 7.4 -10.1 8.5 48 48 A G E +I 53 0B 37 -2,-0.3 5,-0.3 5,-0.3 2,-0.1 -0.750 24.4 158.5-107.8 159.3 8.4 -8.5 5.2 49 49 A G - 0 0 25 3,-2.7 2,-0.5 101,-0.4 102,-0.1 -0.378 54.7 -28.0-142.2-142.4 8.2 -10.1 1.8 50 50 A I S S- 0 0 21 102,-0.2 2,-1.5 -2,-0.1 102,-1.2 -0.838 130.0 -5.1 -83.7 125.6 8.0 -9.2 -1.9 51 51 A R B S+K 151 0C 159 -2,-0.5 2,-0.1 128,-0.3 100,-0.1 -0.573 127.4 1.8 91.3 -72.7 6.3 -5.8 -2.0 52 52 A G - 0 0 15 -2,-1.5 -3,-2.7 98,-1.3 2,-0.4 -0.502 66.0 -91.6-139.1-163.4 5.4 -5.3 1.7 53 53 A F E -I 48 0B 143 -5,-0.3 -5,-0.3 -2,-0.1 2,-0.3 -0.965 29.4-158.9-128.0 114.9 5.2 -6.2 5.4 54 54 A V E -I 47 0B 6 -7,-1.6 -7,-1.7 -2,-0.4 2,-0.4 -0.657 20.5-121.2 -94.6 150.0 2.3 -8.1 7.1 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.715 37.9 179.5 -87.7 133.4 1.5 -8.1 10.8 56 56 A V E -I 45 0B 7 -11,-3.2 -11,-1.7 -2,-0.4 2,-0.6 -0.933 31.4-121.8-134.8 160.2 1.6 -11.4 12.4 57 57 A K E -IJ 44 77B 86 20,-2.8 20,-2.6 -2,-0.3 2,-0.5 -0.901 29.4-146.9 -96.5 120.1 1.1 -13.0 15.8 58 58 A Q E -IJ 43 76B 16 -15,-2.6 -15,-1.7 -2,-0.6 2,-0.4 -0.807 13.8-169.2 -88.9 132.9 4.1 -14.8 16.9 59 59 A Y E - J 0 75B 16 16,-3.0 16,-3.7 -2,-0.5 3,-0.4 -0.987 8.6-149.2-119.1 132.7 3.6 -17.9 19.0 60 60 A E E S+ 0 0 91 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.348 73.8 18.4 -88.4 168.9 6.4 -19.7 20.8 61 61 A D E S+ 0 0 139 1,-0.2 2,-0.2 11,-0.1 -1,-0.2 0.610 79.5 162.5 46.7 17.6 6.8 -23.4 21.6 62 62 A I E - J 0 73B 13 11,-1.8 11,-2.5 -3,-0.4 2,-0.6 -0.491 36.1-133.0 -62.9 130.2 4.1 -24.3 19.0 63 63 A L E - J 0 72B 91 9,-0.2 2,-0.5 -2,-0.2 -47,-0.5 -0.802 25.7-175.9 -88.8 121.4 4.3 -28.0 18.1 64 64 A I E - J 0 71B 0 7,-3.4 2,-0.9 -2,-0.6 7,-0.8 -0.979 17.2-151.7-117.3 123.5 4.2 -28.6 14.3 65 65 A E E -EJ 14 70B 60 -51,-3.1 -51,-1.7 -2,-0.5 2,-0.7 -0.811 20.8-165.8 -94.0 105.3 4.1 -32.1 12.9 66 66 A I E > -EJ 13 69B 0 3,-2.9 3,-2.7 -2,-0.9 -53,-0.2 -0.820 59.0 -41.1-103.4 110.2 5.8 -31.8 9.5 67 67 A C T 3 S- 0 0 48 -55,-3.1 -1,-0.2 -2,-0.7 -54,-0.1 0.899 124.8 -38.8 40.9 59.4 5.4 -34.6 7.0 68 68 A G T 3 S+ 0 0 68 -3,-0.2 2,-0.5 -56,-0.1 -1,-0.3 0.147 125.8 93.9 83.2 -18.3 5.9 -37.3 9.7 69 69 A H E < - J 0 66B 67 -3,-2.7 -3,-2.9 2,-0.0 -1,-0.1 -0.933 66.1-142.8-109.0 123.4 8.6 -35.4 11.6 70 70 A R E + J 0 65B 169 -2,-0.5 2,-0.2 -5,-0.3 -5,-0.2 -0.298 20.2 175.8 -74.8 166.9 7.7 -33.2 14.6 71 71 A A E - J 0 64B 9 -7,-0.8 -7,-3.4 22,-0.1 2,-0.4 -0.800 20.2-145.6-171.7 128.0 9.3 -29.9 15.5 72 72 A V E + J 0 63B 77 -9,-0.3 2,-0.3 -2,-0.2 -9,-0.2 -0.835 42.3 129.9 -97.3 139.0 8.5 -27.3 18.2 73 73 A G E - 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