==== 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 2AOH . 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) . 9862.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 37.2 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 . 7 3.4 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 1 0 1 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 . 1 5 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 4 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 1 1 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 81 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.7 -0.1 39.1 18.0 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.955 360.0-162.7-102.9 122.3 -0.0 36.9 21.1 3 3 A I E -A 197 0A 34 194,-3.7 194,-2.8 -2,-0.5 2,-0.1 -0.940 4.0-149.2-112.9 122.1 0.8 33.3 20.0 4 4 A T - 0 0 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.288 13.3-132.4 -80.7 170.2 0.1 30.3 22.3 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.159 72.6 110.2-118.5 19.7 2.2 27.3 22.2 6 6 A W S S+ 0 0 165 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.816 94.1 20.6 -62.0 -31.1 -0.4 24.5 22.2 7 7 A K S S- 0 0 156 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.829 111.7 -69.0-128.3 169.9 0.7 23.9 18.6 8 8 A R - 0 0 123 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.413 51.0-119.8 -58.5 132.8 4.0 24.7 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.490 46.9 170.3 -80.9 81.7 4.2 28.5 16.2 10 10 A L E +D 23 0B 84 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.755 6.3 176.0 -94.9 141.7 4.3 28.6 12.4 11 11 A V E -D 22 0B 15 11,-2.6 11,-2.6 -2,-0.4 2,-0.4 -0.900 32.7-102.1-134.3 161.2 4.0 31.8 10.4 12 12 A T E -D 21 0B 73 -2,-0.3 55,-3.0 9,-0.2 2,-0.3 -0.695 38.4-174.5 -84.6 137.6 4.1 32.9 6.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.908 19.8-144.7-124.4 153.7 7.3 34.6 5.7 14 14 A K E +DE 19 65B 88 51,-1.9 51,-2.4 -2,-0.3 2,-0.3 -0.996 32.5 156.4-116.0 125.8 8.3 36.3 2.5 15 15 A I E > +DE 18 64B 1 3,-2.3 3,-2.5 -2,-0.5 49,-0.1 -0.990 65.3 0.3-147.7 135.4 12.0 35.8 1.5 16 16 A G T 3 S- 0 0 43 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.837 129.0 -60.1 56.7 27.7 13.7 36.0 -1.8 17 17 A G T 3 S+ 0 0 77 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.521 116.6 112.7 78.0 4.9 10.3 36.8 -3.4 18 18 A Q E < -D 15 0B 74 -3,-2.5 -3,-2.3 2,-0.0 2,-0.5 -0.826 64.7-131.7-110.2 143.4 8.9 33.5 -2.2 19 19 A L E +D 14 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.854 36.0 168.1 -92.5 135.1 6.3 32.7 0.4 20 20 A K E -D 13 0B 29 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.4 -0.941 35.9-119.5-137.8 159.6 7.3 30.0 3.0 21 21 A E E +D 12 0B 100 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.851 38.2 179.4 -92.1 134.5 6.0 28.6 6.3 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.983 27.4-121.7-142.4 151.8 8.6 29.0 9.2 23 23 A L E -Df 10 84B 11 60,-2.6 62,-2.7 -2,-0.3 2,-0.7 -0.782 22.7-129.7 -91.4 124.4 8.7 28.1 12.9 24 24 A L E - f 0 85B 1 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.694 35.7-171.7 -73.6 113.9 9.3 31.0 15.4 25 25 A D > + 0 0 0 60,-3.0 3,-1.7 -2,-0.7 62,-0.3 -0.869 27.8 179.3-124.4 101.0 12.2 29.4 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.696 86.6 61.1 -73.4 -16.8 13.4 31.0 20.5 27 27 A G T 3 S+ 0 0 6 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.219 89.1 88.5 -91.5 15.4 16.0 28.2 20.9 28 28 A A < - 0 0 0 -3,-1.7 59,-3.1 176,-0.3 176,-0.3 -0.958 57.7-163.4-114.0 127.5 17.6 29.1 17.6 29 29 A D S S+ 0 0 21 174,-2.5 59,-1.2 -2,-0.5 2,-0.2 0.863 77.8 32.8 -64.9 -36.9 20.5 31.6 17.4 30 30 A D S S- 0 0 26 173,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.690 83.0-106.6-125.1 169.5 20.0 31.9 13.6 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.5 -0.868 37.8-172.5-101.7 123.7 17.4 31.9 10.8 32 32 A V E -gH 76 84B 0 52,-1.6 52,-2.8 -2,-0.5 2,-0.3 -0.983 3.3-176.6-129.7 120.6 17.7 28.7 8.8 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.5 3,-0.2 -0.907 29.7-104.4-119.6 148.2 15.8 28.0 5.6 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.106 68.5 -54.4 -59.3 162.3 15.5 25.0 3.2 35 35 A E S S+ 0 0 117 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.140 79.3 132.9 -52.4 130.1 17.3 25.2 -0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.924 55.6 -96.1-163.5 161.1 16.5 28.2 -2.2 37 37 A S - 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.709 36.4-177.5 -88.2 142.9 18.4 30.8 -4.1 38 38 A L - 0 0 15 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.971 27.8-109.6-131.3 151.3 19.3 34.2 -2.5 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.465 72.4 22.8 -80.1 154.0 21.1 37.1 -4.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.333 95.3 -28.5 96.1-167.3 24.6 38.2 -3.2 41 41 A R - 0 0 230 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.438 53.1-176.5 -85.3 162.7 27.6 36.7 -1.7 42 42 A W E -I 59 0B 127 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.972 11.9-154.5-146.8 163.8 27.7 33.9 0.8 43 43 A K E -I 58 0B 110 15,-1.7 15,-3.1 -2,-0.3 2,-0.1 -0.978 30.4 -98.8-136.2 154.2 30.1 31.9 2.8 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.379 41.0 175.9 -74.9 153.8 30.0 28.4 4.3 45 45 A K E -I 56 0B 64 11,-2.0 11,-3.1 -2,-0.1 2,-0.5 -0.992 25.2-139.4-152.0 145.3 29.1 27.7 7.9 46 46 A M E -I 55 0B 107 -2,-0.3 156,-0.5 9,-0.2 2,-0.3 -0.966 24.6-176.0-108.7 132.1 28.5 24.8 10.2 47 47 A I E -Ij 54 202B 0 7,-2.3 7,-2.4 -2,-0.5 2,-0.3 -0.921 13.3-137.0-125.5 151.5 25.7 25.0 12.7 48 48 A G E +Ij 53 203B 0 154,-2.6 156,-2.3 -2,-0.3 2,-0.2 -0.676 26.3 155.5-107.5 160.7 24.6 22.6 15.4 49 49 A G E > -I 52 0B 5 3,-1.8 3,-1.6 -2,-0.3 158,-0.1 -0.838 60.9 -55.2-157.9-169.8 21.3 21.3 16.5 50 50 A I T 3 S+ 0 0 10 156,-0.5 3,-0.1 154,-0.3 103,-0.1 0.815 131.9 36.8 -49.9 -40.6 19.9 18.3 18.4 51 51 A G T 3 S- 0 0 25 1,-0.3 2,-0.4 101,-0.2 -1,-0.3 0.210 122.7 -88.8-101.6 13.1 21.3 15.6 16.1 52 52 A G E < -I 49 0B 26 -3,-1.6 -3,-1.8 100,-0.2 2,-0.3 -0.889 66.4 -26.0 120.7-151.9 24.7 17.3 15.4 53 53 A F E -I 48 0B 116 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.724 39.7-168.6-112.2 152.4 25.9 19.7 12.7 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.5 -0.953 25.2-119.7-131.8 155.8 24.9 20.6 9.2 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.826 38.1 173.9 -95.2 131.8 26.7 22.7 6.6 56 56 A V E -I 45 0B 3 -11,-3.1 -11,-2.0 -2,-0.5 2,-0.5 -0.843 33.7-112.7-130.7 168.6 24.9 25.8 5.4 57 57 A R E -IK 44 77B 54 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.928 29.8-143.7-102.4 127.7 25.4 28.9 3.2 58 58 A Q E -IK 43 76B 26 -15,-3.1 -15,-1.7 -2,-0.5 2,-0.5 -0.863 17.3-176.0 -98.0 118.3 25.4 32.2 5.1 59 59 A Y E -IK 42 75B 10 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.941 12.8-151.2-110.1 128.4 23.9 35.2 3.3 60 60 A D E + 0 0 67 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.609 66.9 19.8-100.3 159.0 24.1 38.6 5.0 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.921 75.9 163.0 51.5 58.5 21.7 41.6 4.8 62 62 A I E - K 0 73B 12 11,-2.9 11,-2.0 -3,-0.3 2,-0.4 -0.886 33.0-135.7-106.5 129.6 18.7 39.7 3.6 63 63 A I E + K 0 72B 113 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.666 29.5 173.5 -84.8 137.3 15.3 41.4 3.9 64 64 A I E -EK 15 71B 1 7,-2.5 7,-2.4 -2,-0.4 2,-0.5 -0.973 26.7-141.7-138.2 152.5 12.5 39.2 5.1 65 65 A E E -EK 14 70B 65 -51,-2.4 -51,-1.9 -2,-0.3 2,-0.6 -0.983 17.1-164.7-116.9 124.0 8.9 39.8 6.1 66 66 A I E > S-EK 13 69B 0 3,-2.9 3,-2.7 -2,-0.5 -53,-0.2 -0.953 70.7 -33.9-113.0 115.5 7.7 37.8 9.1 67 67 A A T 3 S- 0 0 39 -55,-3.0 -1,-0.2 -2,-0.6 -54,-0.1 0.848 130.0 -39.5 43.9 44.9 4.0 37.6 9.6 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.297 117.0 113.1 99.0 -16.6 3.7 41.1 8.2 69 69 A H E < - K 0 66B 70 -3,-2.7 -3,-2.9 1,-0.0 -1,-0.2 -0.843 57.6-139.8-107.4 117.0 6.8 42.6 9.9 70 70 A K E + K 0 65B 153 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.386 31.6 154.4 -74.3 142.9 9.8 43.7 7.9 71 71 A A E - K 0 64B 2 -7,-2.4 -7,-2.5 -2,-0.1 2,-0.3 -0.960 28.9-141.4-154.3 172.7 13.3 43.0 9.1 72 72 A I E + K 0 63B 75 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.994 40.2 110.1-136.2 139.7 16.9 42.5 7.8 73 73 A G E - 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