==== 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 12-AUG-05 2AOI . COMPND 2 MOLECULE: POL POLYPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR Y.TIE,P.I.BOROSS,Y.F.WANG,L.GADDIS,F.LIU,X.CHEN,J.TOZSER, . 207 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 36.2 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 2.9 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 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 . 2 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 . 3 2 3 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 0 2 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 84 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.8 -0.1 38.9 18.1 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.986 360.0-161.7-109.1 121.4 -0.0 36.6 21.1 3 3 A I E -A 197 0A 35 194,-3.5 194,-2.4 -2,-0.5 2,-0.1 -0.945 4.2-150.9-110.2 119.1 0.9 33.1 20.0 4 4 A T - 0 0 68 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.338 13.3-132.7 -77.8 168.9 0.1 30.3 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.147 73.0 109.8-118.1 20.4 2.3 27.1 22.4 6 6 A W S S+ 0 0 190 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.853 93.3 21.0 -62.7 -31.9 -0.3 24.3 22.4 7 7 A K S S- 0 0 168 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.808 111.1 -67.6-126.8 171.4 0.9 23.7 18.8 8 8 A R - 0 0 86 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.356 50.4-119.3 -59.7 132.2 4.1 24.5 16.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.497 48.9 168.6 -80.9 75.9 4.4 28.3 16.4 10 10 A L E +D 23 0B 70 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.719 5.7 173.1 -88.4 133.2 4.4 28.1 12.6 11 11 A V E -D 22 0B 18 11,-2.7 11,-2.5 -2,-0.4 2,-0.4 -0.922 33.9-103.1-133.7 164.7 4.0 31.3 10.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.738 37.8-172.8 -89.5 135.3 4.1 32.4 7.0 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.1 -2,-0.4 2,-0.4 -0.886 18.9-144.2-120.4 156.0 7.2 34.2 5.8 14 14 A K E +DE 19 65B 96 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.997 31.9 156.9-117.1 126.4 8.2 36.0 2.6 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.2 -2,-0.4 49,-0.1 -0.991 65.6 -1.5-150.7 129.7 11.8 35.6 1.6 16 16 A G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.832 128.3 -58.3 60.1 32.0 13.4 36.0 -1.8 17 17 A G T 3 S+ 0 0 73 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.466 117.2 111.1 74.4 5.3 10.0 36.6 -3.4 18 18 A Q E < -D 15 0B 77 -3,-2.2 -3,-2.5 2,-0.0 2,-0.4 -0.856 64.3-133.4-115.2 147.1 8.8 33.3 -2.1 19 19 A L E +D 14 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.808 34.8 164.8 -92.5 133.2 6.2 32.4 0.6 20 20 A K E -D 13 0B 33 -7,-2.1 -7,-3.2 -2,-0.4 2,-0.4 -0.957 36.1-118.3-142.0 159.9 7.3 29.7 3.1 21 21 A E E -D 12 0B 119 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.859 37.3-179.9 -97.5 138.8 6.2 28.3 6.4 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.5 -0.984 26.7-120.2-144.4 152.6 8.6 28.7 9.3 23 23 A L E -Df 10 84B 5 60,-2.8 62,-2.9 -2,-0.3 2,-0.8 -0.786 22.5-130.7 -92.2 126.0 8.9 27.8 13.0 24 24 A L E - f 0 85B 1 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.727 34.4-173.5 -77.0 112.8 9.4 30.6 15.5 25 25 A D > + 0 0 0 60,-2.8 3,-1.9 -2,-0.8 62,-0.3 -0.857 26.9 179.1-124.9 97.1 12.3 29.2 17.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.715 86.1 63.7 -69.0 -12.9 13.6 30.9 20.6 27 27 A G T 3 S+ 0 0 4 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.265 88.4 87.0 -91.7 12.3 16.1 28.1 21.0 28 28 A A < - 0 0 0 -3,-1.9 59,-2.9 176,-0.3 176,-0.3 -0.956 55.7-165.5-115.1 128.5 17.8 29.0 17.8 29 29 A D S S+ 0 0 34 174,-2.9 59,-1.1 -2,-0.5 2,-0.2 0.842 78.3 39.1 -68.5 -33.4 20.6 31.5 17.5 30 30 A D S S- 0 0 39 173,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.702 79.7-115.9-121.4 160.2 20.2 31.6 13.7 31 31 A T - 0 0 1 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.901 34.5-172.3 -98.0 123.6 17.6 31.6 11.0 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.7 -2,-0.5 2,-0.4 -0.993 3.2-174.1-128.1 124.2 17.9 28.5 8.8 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 3,-0.2 -0.904 28.6-106.2-120.2 144.6 15.9 28.0 5.6 34 34 A E - 0 0 81 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.102 68.8 -51.3 -58.8 165.9 15.6 25.0 3.3 35 35 A E S S+ 0 0 115 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.120 81.2 131.3 -54.7 128.9 17.4 25.1 -0.1 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.958 55.6 -92.5-163.8 163.4 16.5 28.3 -2.1 37 37 A S + 0 0 95 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.725 38.7 178.2 -87.3 142.1 18.3 31.0 -4.0 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.971 28.1-108.1-139.9 150.0 19.3 34.2 -2.4 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.376 71.2 26.5 -75.1 156.5 21.2 37.3 -3.7 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.147 94.5 -37.3 92.2-177.3 24.7 38.3 -2.9 41 41 A R - 0 0 231 -2,-0.0 19,-0.6 19,-0.0 2,-0.3 -0.355 55.5-170.2 -76.2 159.6 27.8 36.6 -1.7 42 42 A W E -I 59 0B 131 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.940 10.4-155.5-141.2 165.2 27.8 33.7 0.7 43 43 A K E -I 58 0B 111 15,-1.3 15,-2.9 -2,-0.3 2,-0.1 -0.994 29.5-100.0-141.5 153.6 30.2 31.7 2.8 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.348 40.5 176.2 -73.9 148.5 30.1 28.2 4.2 45 45 A K E -I 56 0B 47 11,-2.2 11,-2.8 -2,-0.1 2,-0.5 -0.987 25.6-137.3-146.6 150.5 29.2 27.6 7.8 46 46 A M E -I 55 0B 97 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.964 24.5-176.0-106.3 129.3 28.6 24.6 10.2 47 47 A I E -I 54 0B 0 7,-2.4 7,-2.5 -2,-0.5 2,-0.3 -0.935 7.2-153.7-125.0 150.3 25.7 24.9 12.6 48 48 A G E +Ij 53 202B 0 153,-0.6 156,-2.2 -2,-0.3 155,-1.3 -0.788 22.4 142.0-121.4 159.7 24.7 22.5 15.3 49 49 A G E > -I 52 0B 8 3,-2.1 3,-1.7 -2,-0.3 100,-0.1 -0.833 65.8 -27.5-166.3-146.5 21.8 21.3 17.3 50 50 A I T 3 S+ 0 0 12 156,-0.5 3,-0.1 154,-0.5 103,-0.1 0.700 132.6 31.3 -55.9 -38.1 20.2 18.3 18.8 51 51 A G T 3 S- 0 0 28 1,-0.3 2,-0.3 101,-0.2 -1,-0.3 0.100 119.7 -87.7-107.0 14.3 21.6 15.7 16.3 52 52 A G E < -I 49 0B 28 -3,-1.7 -3,-2.1 100,-0.2 -1,-0.3 -0.872 66.2 -32.6 116.0-148.8 24.9 17.2 15.4 53 53 A F E -I 48 0B 94 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.739 37.8-165.7-114.6 153.3 25.9 19.6 12.7 54 54 A I E -I 47 0B 22 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.956 25.6-119.2-129.4 153.8 24.9 20.5 9.1 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.812 38.9 172.3 -93.2 132.4 26.7 22.6 6.5 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.851 34.0-113.5-131.2 168.3 24.9 25.8 5.3 57 57 A R E -IK 44 77B 50 20,-2.4 20,-2.6 -2,-0.3 2,-0.6 -0.927 29.6-142.1-105.7 128.6 25.5 28.8 3.2 58 58 A Q E -IK 43 76B 20 -15,-2.9 -15,-1.3 -2,-0.5 2,-0.4 -0.858 18.8-177.0 -96.7 121.5 25.5 32.1 5.0 59 59 A Y E -IK 42 75B 12 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.927 12.0-151.3-112.5 136.0 23.9 35.1 3.3 60 60 A D E + 0 0 70 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.669 66.8 22.8-108.2 161.0 23.9 38.5 5.0 61 61 A Q E S+ 0 0 167 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.890 76.6 160.8 56.2 46.3 21.6 41.5 4.8 62 62 A I E - K 0 73B 10 11,-2.5 11,-2.0 -3,-0.3 2,-0.4 -0.816 32.5-138.9 -97.5 129.9 18.5 39.5 3.7 63 63 A I E + K 0 72B 92 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.736 24.5 177.7 -92.8 138.2 15.1 41.0 4.2 64 64 A I E -EK 15 71B 1 7,-2.8 7,-2.3 -2,-0.4 2,-0.5 -0.960 24.7-143.6-133.6 148.1 12.3 38.8 5.4 65 65 A E E -EK 14 70B 74 -51,-2.3 -51,-2.1 -2,-0.3 2,-0.6 -0.982 19.6-166.7-114.1 119.0 8.7 39.4 6.2 66 66 A I E > S-EK 13 69B 0 3,-2.9 3,-1.8 -2,-0.5 -53,-0.2 -0.937 71.7 -29.2-112.2 110.3 7.6 37.3 9.2 67 67 A A T 3 S- 0 0 40 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.884 129.6 -45.3 46.6 40.5 3.9 37.2 9.8 68 68 A G T 3 S+ 0 0 66 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.448 117.4 112.2 91.1 -1.6 3.6 40.7 8.3 69 69 A H E < - K 0 66B 73 -3,-1.8 -3,-2.9 2,-0.0 -1,-0.2 -0.923 60.1-137.3-111.6 120.5 6.6 42.2 10.2 70 70 A K E + K 0 65B 142 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.516 29.4 163.4 -80.5 144.3 9.7 43.1 8.1 71 71 A A E - K 0 64B 5 -7,-2.3 -7,-2.8 -2,-0.2 2,-0.4 -0.970 23.5-146.0-152.3 156.0 13.3 42.4 9.4 72 72 A I E + K 0 63B 76 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.973 40.3 104.1-126.6 143.5 16.8 42.2 7.9 73 73 A G E - 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