==== 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 05-JAN-06 2FLE . COMPND 2 MOLECULE: POL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.C.CLEMENTE,A.ROBBINS,B.M.DUNN,F.SUSSMAN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 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 86 0, 0.0 198,-1.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 166.5 3.6 -23.4 12.1 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.867 360.0-160.6-102.3 136.6 6.0 -22.9 15.0 3 3 A I E -A 197 0A 35 194,-2.9 194,-2.4 -2,-0.4 2,-0.1 -0.973 5.0-153.7-123.3 123.5 7.3 -25.9 16.8 4 4 A T - 0 0 79 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.428 19.5-129.6 -83.6 170.2 8.8 -26.0 20.3 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.147 75.4 108.3-113.3 23.2 11.2 -28.8 21.2 6 6 A W S S+ 0 0 166 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.760 92.4 30.7 -68.7 -20.4 9.9 -30.2 24.4 7 7 A Q S S- 0 0 155 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.832 111.6 -74.4-128.4 167.7 8.9 -33.2 22.3 8 8 A R - 0 0 142 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.441 49.0-118.6 -63.8 133.1 10.4 -34.7 19.2 9 9 A P + 0 0 2 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.489 49.9 169.2 -76.3 78.8 9.6 -32.5 16.2 10 10 A L E +D 23 0B 79 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.684 9.2 176.0 -94.3 143.0 7.6 -35.1 14.2 11 11 A V E -D 22 0B 11 11,-2.2 11,-2.5 -2,-0.3 2,-0.4 -0.919 32.1-107.2-138.2 164.9 5.5 -34.3 11.2 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.800 37.0-176.9 -96.8 137.0 3.5 -36.2 8.7 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.4 -2,-0.4 2,-0.5 -0.906 18.5-147.3-128.7 157.4 4.8 -36.7 5.2 14 14 A K E +DE 19 65B 112 51,-1.6 51,-2.2 -2,-0.3 2,-0.3 -0.997 29.4 157.2-126.0 124.9 3.5 -38.3 2.1 15 15 A I E > +DE 18 64B 3 3,-2.4 3,-2.1 -2,-0.5 49,-0.1 -0.986 65.1 5.5-148.7 137.0 6.0 -39.9 -0.2 16 16 A G T 3 S- 0 0 41 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.844 129.4 -62.3 59.0 31.8 5.7 -42.6 -2.8 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 21,-0.0 -1,-0.3 0.530 115.7 111.4 71.8 7.5 1.9 -42.5 -2.2 18 18 A Q E < -D 15 0B 65 -3,-2.1 -3,-2.4 19,-0.1 2,-0.4 -0.837 63.5-128.6-116.1 152.2 2.5 -43.6 1.4 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.816 34.7 161.0-101.7 135.6 2.0 -41.8 4.7 20 20 A K E -D 13 0B 47 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.4 -0.954 36.9-121.1-147.2 161.9 4.8 -41.7 7.3 21 21 A E E -D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.908 35.8-176.8-105.3 136.4 5.9 -39.7 10.4 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.2 -2,-0.4 2,-0.4 -0.959 26.5-114.7-136.9 154.3 9.3 -38.1 10.1 23 23 A L E -Df 10 84B 17 60,-2.8 62,-3.1 -2,-0.3 2,-1.0 -0.723 21.7-132.9 -89.0 127.5 11.7 -36.1 12.4 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.4 62,-0.1 -0.747 36.5-172.6 -78.9 110.1 12.4 -32.5 11.4 25 25 A D > + 0 0 13 60,-2.4 3,-1.4 -2,-1.0 62,-0.3 -0.836 27.2 178.5-118.8 98.8 16.2 -32.8 11.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.701 84.0 61.8 -68.1 -19.0 18.4 -29.7 11.7 27 27 A G T 3 S+ 0 0 16 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.608 88.4 86.8 -83.6 -9.6 21.5 -31.7 12.4 28 28 A A < - 0 0 18 -3,-1.4 59,-3.2 57,-0.2 60,-0.2 -0.791 55.7-164.2 -98.8 127.8 21.2 -33.9 9.3 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.872 79.8 39.8 -69.6 -37.2 22.6 -32.9 6.0 30 30 A D S S- 0 0 70 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.662 79.4-118.6-114.8 167.8 20.5 -35.6 4.3 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.912 33.4-179.1-105.2 122.1 17.0 -37.0 4.4 32 32 A V E -gH 76 84B 6 52,-1.3 52,-3.4 -2,-0.5 2,-0.3 -0.988 5.5-167.9-129.8 128.8 16.9 -40.8 5.3 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.0 -2,-0.4 47,-0.3 -0.836 28.7-101.9-114.7 151.2 13.8 -42.9 5.6 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.156 68.5 -57.7 -61.9 162.8 13.3 -46.4 6.9 35 35 A E S S+ 0 0 115 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.163 80.1 150.4 -46.0 123.2 13.0 -49.3 4.5 36 36 A M - 0 0 13 -3,-0.2 2,-0.7 2,-0.0 -20,-0.0 -0.963 51.0 -90.0-152.8 168.0 10.1 -48.5 2.2 37 37 A S + 0 0 91 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.754 49.1 162.9 -89.9 110.4 8.8 -49.0 -1.3 38 38 A L - 0 0 17 -2,-0.7 2,-0.2 2,-0.1 -2,-0.0 -0.950 29.6-126.7-125.8 146.9 9.9 -46.3 -3.8 39 39 A P + 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.571 59.8 33.2 -93.0 157.1 9.9 -46.4 -7.6 40 40 A G S S- 0 0 63 -2,-0.2 2,-0.1 19,-0.1 -2,-0.1 -0.377 90.4 -35.9 102.0-179.1 12.7 -45.8 -10.0 41 41 A K - 0 0 197 -2,-0.1 19,-0.3 19,-0.1 2,-0.3 -0.437 54.0-179.5 -80.5 156.6 16.4 -46.2 -10.2 42 42 A W - 0 0 114 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.985 17.0-137.0-152.2 157.6 18.7 -45.7 -7.2 43 43 A K E -I 58 0B 131 15,-1.5 15,-2.9 -2,-0.3 2,-0.3 -0.817 28.2-104.7-116.6 157.0 22.4 -45.9 -6.4 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.608 47.4 166.3 -79.3 141.8 24.3 -47.4 -3.5 45 45 A K E -I 56 0B 78 11,-2.0 11,-2.9 -2,-0.3 2,-0.4 -0.988 28.2-140.4-152.7 154.8 25.6 -44.9 -1.0 46 46 A M E -I 55 0B 105 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 17.6-171.5-122.1 131.8 27.0 -44.9 2.6 47 47 A I E -I 54 0B 20 7,-1.9 7,-2.0 -2,-0.4 2,-0.2 -0.910 14.7-132.4-121.0 150.9 26.1 -42.2 5.1 48 48 A G E +I 53 0B 47 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.639 26.9 161.9-103.5 160.3 27.6 -41.6 8.5 49 49 A G E > -I 52 0B 22 3,-2.3 3,-0.8 -2,-0.2 102,-0.1 -0.802 56.4 -62.5-152.0-166.5 26.1 -41.0 11.9 50 50 A I T 3 S+ 0 0 25 -2,-0.2 101,-0.2 1,-0.2 103,-0.1 0.865 130.3 33.8 -59.1 -39.1 26.8 -41.1 15.6 51 51 A G T 3 S- 0 0 23 99,-2.1 2,-0.4 101,-0.3 102,-0.3 0.338 123.4 -79.1-103.5 9.0 27.6 -44.9 15.7 52 52 A G E < -I 49 0B 26 -3,-0.8 -3,-2.3 98,-0.6 2,-0.3 -0.981 66.4 -36.7 136.8-148.2 29.2 -45.5 12.3 53 53 A F E -I 48 0B 148 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.872 38.6-164.8-121.7 151.0 28.0 -45.9 8.8 54 54 A I E -I 47 0B 20 -7,-2.0 -7,-1.9 -2,-0.3 2,-0.4 -0.960 23.1-121.8-131.2 151.3 25.0 -47.6 7.1 55 55 A K E +I 46 0B 112 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.761 39.1 170.5 -92.6 137.4 24.4 -48.5 3.5 56 56 A V E -I 45 0B 5 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.5 -0.893 35.4-109.8-140.3 170.2 21.3 -47.0 1.9 57 57 A R E -IJ 44 77B 50 20,-3.1 20,-2.3 -2,-0.3 2,-0.6 -0.893 31.3-141.3-104.2 131.6 19.7 -46.6 -1.5 58 58 A Q E -IJ 43 76B 31 -15,-2.9 -15,-1.5 -2,-0.5 2,-0.5 -0.846 16.8-174.3-101.4 119.9 19.8 -43.1 -3.0 59 59 A Y E - J 0 75B 9 16,-2.9 16,-3.1 -2,-0.6 3,-0.3 -0.942 12.0-154.5-110.6 126.1 16.7 -41.8 -4.9 60 60 A D E + 0 0 61 -2,-0.5 14,-0.2 -19,-0.3 -19,-0.1 -0.655 68.1 15.3-100.4 158.2 17.1 -38.4 -6.6 61 61 A Q E S+ 0 0 168 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.887 80.4 166.9 48.8 49.9 14.4 -35.9 -7.5 62 62 A I E - J 0 73B 23 11,-3.1 11,-2.0 -3,-0.3 2,-0.4 -0.801 33.5-128.6 -96.6 134.1 11.8 -37.6 -5.2 63 63 A L E + J 0 72B 99 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.659 31.6 175.4 -83.2 131.8 8.6 -35.7 -4.4 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.3 -2,-0.4 2,-0.7 -0.997 23.7-151.0-137.0 139.2 7.7 -35.4 -0.7 65 65 A E E -EJ 14 70B 79 -51,-2.2 -51,-1.6 -2,-0.4 2,-0.6 -0.931 17.7-167.5-114.0 107.4 4.9 -33.5 0.9 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.1 -2,-0.7 -53,-0.2 -0.864 69.1 -33.1 -99.8 114.9 6.0 -32.5 4.4 67 67 A C T 3 S- 0 0 57 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.805 129.7 -40.8 45.0 37.0 3.3 -31.2 6.7 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.506 117.9 109.4 94.6 3.6 1.5 -29.8 3.7 69 69 A H E < - 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