==== 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 2AOF . COMPND 2 MOLECULE: POL POLYPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . 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) . 10011.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 36.7 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 . 17 8.2 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 . 1 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 3 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 1 0 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 83 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.3 -0.2 39.2 18.3 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.984 360.0-160.8-114.8 125.1 0.0 36.7 21.1 3 3 A I E -A 197 0A 35 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.933 4.6-149.9-112.5 118.3 0.9 33.2 20.1 4 4 A T - 0 0 67 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.363 12.9-133.1 -77.8 172.2 0.1 30.3 22.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.152 72.5 110.6-120.8 21.7 2.2 27.2 22.3 6 6 A W S S+ 0 0 189 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.824 93.6 19.4 -62.5 -32.9 -0.4 24.5 22.2 7 7 A K S S- 0 0 167 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.798 111.5 -67.4-128.3 172.2 0.8 23.8 18.7 8 8 A R - 0 0 96 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.396 51.5-119.5 -60.6 131.9 4.0 24.6 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.508 47.4 170.2 -82.2 82.4 4.2 28.4 16.3 10 10 A L E +D 23 0B 75 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.760 6.2 174.6 -95.0 138.4 4.2 28.5 12.5 11 11 A V E -D 22 0B 19 11,-2.6 11,-2.5 -2,-0.4 2,-0.4 -0.917 33.5-103.6-135.0 162.5 3.9 31.7 10.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.748 37.9-174.2 -86.5 137.0 4.1 32.8 6.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.870 19.4-142.9-124.6 157.0 7.2 34.5 5.8 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.0 -2,-0.3 2,-0.3 -0.996 32.6 157.5-120.0 124.7 8.2 36.2 2.5 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.1 -2,-0.5 49,-0.1 -0.991 64.7 -1.3-149.2 131.6 11.9 35.7 1.5 16 16 A G T 3 S- 0 0 44 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.821 128.8 -58.2 62.4 28.2 13.5 35.9 -1.8 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.511 117.5 110.9 76.9 6.2 10.2 36.7 -3.4 18 18 A Q E < -D 15 0B 81 -3,-2.1 -3,-2.6 2,-0.0 2,-0.4 -0.886 64.1-134.6-115.2 143.3 8.8 33.4 -2.1 19 19 A L E +D 14 0B 131 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.842 34.7 164.9 -92.7 137.3 6.2 32.7 0.5 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.942 36.3-118.0-140.0 162.5 7.2 29.9 3.0 21 21 A E E +D 12 0B 122 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.864 37.7 179.6 -97.3 139.5 6.0 28.6 6.4 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.5 -0.983 27.1-117.1-144.3 153.2 8.5 28.9 9.2 23 23 A L E -Df 10 84B 8 60,-2.7 62,-2.8 -2,-0.3 2,-0.7 -0.769 21.9-130.4 -92.1 125.7 8.7 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.701 36.0-174.7 -76.3 111.8 9.3 30.8 15.5 25 25 A D > + 0 0 0 60,-2.7 3,-1.9 -2,-0.7 62,-0.3 -0.840 26.9 178.7-125.6 96.4 12.2 29.2 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.701 85.7 63.5 -67.9 -16.8 13.5 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 0.338 88.5 84.0 -88.0 5.4 15.9 28.0 20.9 28 28 A A < - 0 0 0 -3,-1.9 59,-3.1 176,-0.3 176,-0.3 -0.943 58.7-162.4-111.7 128.7 17.7 28.9 17.7 29 29 A D S S+ 0 0 31 174,-2.5 59,-1.3 -2,-0.5 2,-0.2 0.858 78.5 35.9 -67.5 -37.8 20.4 31.5 17.5 30 30 A D S S- 0 0 40 173,-0.2 2,-0.4 57,-0.2 57,-0.2 -0.746 82.7-110.0-122.6 160.7 20.1 31.8 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.826 35.4-172.6 -92.4 126.6 17.4 31.7 11.0 32 32 A V E -gH 76 84B 0 52,-1.9 52,-2.9 -2,-0.4 2,-0.3 -0.994 2.9-175.4-132.4 125.3 17.7 28.6 8.7 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.2 -2,-0.4 47,-0.2 -0.909 29.9-103.0-121.8 145.8 15.7 28.0 5.6 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.111 68.8 -53.6 -56.7 162.6 15.4 25.0 3.2 35 35 A E S S+ 0 0 114 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.106 79.5 132.4 -53.0 131.1 17.2 25.1 -0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.939 55.5 -94.0-164.8 163.4 16.4 28.2 -2.2 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.719 38.8 179.0 -84.4 137.5 18.3 30.9 -4.1 38 38 A L - 0 0 16 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.971 28.1-108.9-132.3 152.3 19.2 34.1 -2.5 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.371 70.6 25.2 -72.7 154.7 21.1 37.1 -3.9 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.289 94.4 -31.0 97.1-173.2 24.6 38.2 -2.9 41 41 A R - 0 0 227 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.438 55.2-173.5 -78.5 155.7 27.7 36.6 -1.5 42 42 A W E -I 59 0B 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.957 11.2-157.5-144.6 163.1 27.7 33.7 0.8 43 43 A K E -I 58 0B 113 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.984 30.5-100.0-139.9 151.6 30.1 31.7 2.9 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.403 40.3 176.8 -74.0 153.5 29.8 28.2 4.3 45 45 A K E -I 56 0B 39 11,-2.1 11,-2.8 -2,-0.1 2,-0.5 -0.983 24.6-137.9-149.1 148.7 28.9 27.5 8.0 46 46 A M E -I 55 0B 92 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.963 22.8-174.6-109.8 134.6 28.3 24.5 10.2 47 47 A I E -I 54 0B 5 7,-2.4 7,-2.3 -2,-0.5 2,-0.3 -0.947 6.2-166.1-127.4 148.2 25.3 24.7 12.6 48 48 A G E +I 53 0B 0 153,-0.5 156,-2.7 -2,-0.3 155,-1.2 -0.862 22.5 129.6-134.7 164.0 24.4 22.2 15.2 49 49 A G E > -I 52 0B 7 3,-1.9 3,-2.1 -2,-0.3 100,-0.1 -0.849 69.7 -8.7-179.8-146.1 21.8 21.0 17.6 50 50 A I T 3 S+ 0 0 10 154,-0.4 3,-0.1 156,-0.4 97,-0.1 0.708 132.8 29.2 -52.0 -31.4 20.1 17.8 18.6 51 51 A G T 3 S- 0 0 28 1,-0.4 2,-0.3 101,-0.1 -1,-0.3 0.272 119.6 -95.2-109.5 24.3 21.2 15.3 16.0 52 52 A G E < -I 49 0B 27 -3,-2.1 -3,-1.9 100,-0.1 -1,-0.4 -0.828 63.8 -29.8 108.9-151.2 24.6 16.9 15.3 53 53 A F E -I 48 0B 93 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.772 39.1-166.6-112.9 151.4 25.6 19.4 12.6 54 54 A I E -I 47 0B 23 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.946 26.4-117.7-127.5 155.4 24.7 20.3 9.1 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.794 38.5 173.1 -92.0 133.7 26.5 22.5 6.5 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.843 33.6-112.6-132.5 167.4 24.7 25.6 5.3 57 57 A R E -IJ 44 77B 50 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.920 29.1-143.0-100.8 129.9 25.3 28.7 3.2 58 58 A Q E -IJ 43 76B 25 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.863 18.0-176.7-101.6 117.8 25.3 32.0 5.1 59 59 A Y E -IJ 42 75B 11 16,-2.5 16,-2.6 -2,-0.6 3,-0.3 -0.947 12.4-152.1-110.6 129.9 23.8 35.0 3.3 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.656 66.8 22.8-103.5 159.0 24.0 38.4 5.1 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.892 75.9 163.2 55.5 48.8 21.7 41.4 4.8 62 62 A I E - J 0 73B 12 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.859 33.1-135.4 -99.1 128.8 18.7 39.5 3.6 63 63 A I E + J 0 72B 97 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.641 29.9 174.6 -86.2 136.8 15.3 41.2 3.9 64 64 A I E -EJ 15 71B 1 7,-2.7 7,-2.8 -2,-0.4 2,-0.5 -0.971 26.6-145.2-138.5 149.5 12.5 39.1 5.2 65 65 A E E -EJ 14 70B 73 -51,-2.0 -51,-2.2 -2,-0.3 2,-0.5 -0.994 17.3-168.3-116.1 126.9 8.8 39.7 6.2 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.1 -2,-0.5 -53,-0.2 -0.978 72.0 -30.9-122.2 113.2 7.7 37.6 9.1 67 67 A A T 3 S- 0 0 42 -55,-2.6 -1,-0.2 -2,-0.5 -54,-0.1 0.850 129.5 -42.5 42.1 46.7 4.0 37.5 9.7 68 68 A G T 3 S+ 0 0 70 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.404 116.5 112.0 90.2 -5.7 3.7 41.0 8.3 69 69 A H E < - J 0 66B 69 -3,-2.1 -3,-3.1 2,-0.0 2,-0.3 -0.921 59.2-139.6-110.4 124.4 6.8 42.5 10.0 70 70 A K E + J 0 65B 130 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.554 30.4 160.2 -83.5 141.6 9.8 43.4 8.0 71 71 A A E - J 0 64B 5 -7,-2.8 -7,-2.7 -2,-0.3 2,-0.4 -0.961 26.0-142.9-147.8 166.8 13.3 42.7 9.2 72 72 A I E + J 0 63B 75 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 40.5 103.1-131.4 144.0 16.8 42.4 7.8 73 73 A G E - 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