==== 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 02-DEC-09 2WZQ . COMPND 2 MOLECULE: NS3 PROTEASE-HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DENGUE VIRUS; . AUTHOR D.LUO,N.WEI,D.DOAN,P.PARADKAR,Y.CHONG,A.DAVIDSON,M.KOTAKA,J. . 594 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28919.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 54 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 17.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.5 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 1 0 0 2 1 2 2 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 5 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 PARALLEL BRIDGES PER LADDER . 2 5 3 3 0 2 1 0 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 . 2 2 0 1 2 0 0 1 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 20 A E 0 0 150 0, 0.0 2,-0.4 0, 0.0 19,-0.1 0.000 360.0 360.0 360.0 55.7 18.8 6.0 -11.6 2 21 A G E -A 19 0A 5 17,-1.4 17,-1.7 595,-0.1 2,-0.4 -0.910 360.0 -21.9 120.4-130.9 15.4 5.3 -13.3 3 22 A V E -AB 18 596A 0 593,-2.8 592,-2.9 -2,-0.4 593,-1.5 -0.993 50.2-172.8-135.1 133.4 12.9 2.5 -13.2 4 23 A Y E -AB 17 594A 37 13,-1.9 13,-1.7 -2,-0.4 2,-0.5 -0.859 24.9-120.6-125.9 154.2 13.4 -1.2 -12.2 5 24 A R E -A 16 0A 22 588,-1.9 2,-1.7 -2,-0.3 588,-0.4 -0.869 25.3-130.4 -92.6 126.5 11.3 -4.4 -12.3 6 25 A I E -A 15 0A 1 9,-2.9 8,-2.2 -2,-0.5 9,-1.1 -0.586 36.2-172.7 -75.3 84.9 10.8 -6.0 -8.8 7 26 A M E AC 13 591A 55 -2,-1.7 584,-2.7 584,-0.7 6,-0.2 -0.631 360.0 360.0 -82.9 135.9 11.9 -9.5 -9.9 8 27 A Q 0 0 113 4,-1.8 4,-0.2 -2,-0.3 5,-0.2 0.591 360.0 360.0-123.1 360.0 11.4 -12.4 -7.4 9 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 10 32 A G 0 0 138 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.6 10.7 -20.8 -11.3 11 33 A K + 0 0 69 0, 0.0 2,-0.1 0, 0.0 3,-0.1 -0.785 360.0 171.4-165.9 114.9 10.1 -17.1 -10.1 12 34 A T - 0 0 114 -2,-0.2 -4,-1.8 -4,-0.2 2,-0.4 -0.125 43.4 -28.9-114.2-155.7 9.2 -14.0 -12.2 13 35 A Q E +A 7 0A 14 -6,-0.2 -6,-0.2 -5,-0.2 -1,-0.1 -0.462 41.4 173.5 -76.1 119.6 8.1 -10.3 -11.9 14 36 A V E - 0 0 46 -8,-2.2 2,-0.3 -2,-0.4 92,-0.3 0.797 60.3 -40.4 -92.0 -34.2 6.1 -9.3 -8.8 15 37 A G E -A 6 0A 0 -9,-1.1 -9,-2.9 92,-0.1 2,-0.3 -0.952 57.3 -90.2-174.3-173.5 5.9 -5.5 -9.2 16 38 A V E -A 5 0A 0 92,-3.5 11,-0.6 -2,-0.3 2,-0.3 -0.936 28.1-173.7-125.5 147.6 7.6 -2.2 -10.1 17 39 A G E -AD 4 26A 0 -13,-1.7 -13,-1.9 -2,-0.3 2,-0.4 -0.939 16.5-135.1-134.0 159.8 9.6 0.4 -8.2 18 40 A I E -AD 3 25A 2 7,-3.2 7,-4.2 -2,-0.3 2,-0.6 -0.946 6.3-157.0-113.7 134.7 11.2 3.8 -8.7 19 41 A H E +AD 2 24A 47 -17,-1.7 -17,-1.4 -2,-0.4 2,-0.4 -0.955 26.8 166.5-108.4 111.8 14.7 4.8 -7.6 20 42 A M E > - D 0 23A 68 3,-2.5 3,-1.9 -2,-0.6 -2,-0.1 -0.992 60.9 -14.1-133.0 127.2 14.8 8.6 -7.3 21 43 A E T 3 S- 0 0 166 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.516 130.4 -48.7 67.5 8.8 17.4 10.9 -5.7 22 44 A G T 3 S+ 0 0 38 1,-0.4 2,-0.3 120,-0.1 -1,-0.3 0.194 118.3 101.2 117.3 -12.4 18.9 7.9 -3.9 23 45 A V E < -D 20 0A 7 -3,-1.9 -3,-2.5 119,-0.1 2,-0.6 -0.813 62.8-135.8-110.2 144.7 15.7 6.3 -2.5 24 46 A F E -DE 19 56A 0 32,-2.9 32,-2.7 -2,-0.3 2,-0.4 -0.884 22.1-168.5-105.6 121.7 13.7 3.3 -3.8 25 47 A H E +DE 18 55A 6 -7,-4.2 -7,-3.2 -2,-0.6 2,-0.3 -0.859 19.2 136.3-114.4 139.5 9.9 3.6 -3.9 26 48 A T E -DE 17 54A 0 28,-2.1 28,-3.9 -2,-0.4 -9,-0.2 -0.969 53.0 -71.7-168.0 166.7 7.2 0.9 -4.5 27 49 A M >> - 0 0 3 -11,-0.6 4,-0.9 26,-0.3 3,-0.6 -0.308 36.7-127.8 -66.8 150.0 3.8 -0.4 -3.4 28 50 A W H 3> S+ 0 0 11 1,-0.2 4,-2.2 20,-0.2 5,-0.3 0.905 106.0 58.2 -65.5 -42.3 3.5 -2.1 0.0 29 51 A H H 34 S+ 0 0 47 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.722 99.4 61.9 -60.8 -24.4 1.7 -5.2 -1.4 30 52 A V H <4 S+ 0 0 8 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.963 117.6 22.0 -71.5 -56.5 4.6 -5.9 -3.8 31 53 A T H >< S- 0 0 2 -4,-0.9 3,-2.0 -3,-0.1 -2,-0.2 0.725 86.4-150.7 -83.2 -22.9 7.5 -6.5 -1.4 32 54 A R T 3< S- 0 0 152 -4,-2.2 403,-0.2 1,-0.3 -3,-0.1 0.579 75.3 -50.8 60.3 9.7 5.1 -7.4 1.5 33 55 A G T 3 S+ 0 0 18 -5,-0.3 -1,-0.3 1,-0.2 -4,-0.1 0.260 105.6 133.5 115.7 -9.5 7.9 -6.0 3.7 34 56 A S < - 0 0 46 -3,-2.0 2,-0.2 1,-0.1 -1,-0.2 0.150 55.0-107.2 -63.6 177.5 10.9 -8.0 2.4 35 57 A V - 0 0 54 8,-0.1 2,-0.3 -4,-0.0 555,-0.1 -0.678 26.7-141.7 -98.3 163.1 14.4 -6.8 1.4 36 58 A I E -F 42 0A 0 6,-0.7 6,-1.7 -2,-0.2 2,-0.3 -0.835 13.5-129.5-121.8 163.9 15.7 -6.4 -2.2 37 59 A C E Fg 41 591A 46 553,-0.9 555,-0.6 -2,-0.3 4,-0.2 -0.905 360.0 360.0-126.1 146.8 19.2 -7.2 -3.6 38 60 A H 0 0 173 2,-2.0 3,-0.2 -2,-0.3 -1,-0.1 0.314 360.0 360.0-156.2 360.0 21.8 -5.4 -5.8 39 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 40 63 A G 0 0 84 0, 0.0 -2,-2.0 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 -83.9 24.3 -5.3 -1.5 41 64 A R E -F 37 0A 216 -4,-0.2 2,-0.5 -3,-0.2 -4,-0.2 -0.186 360.0-124.6 -71.8 164.1 21.0 -5.4 0.4 42 65 A L E -F 36 0A 31 -6,-1.7 -6,-0.7 -4,-0.0 -1,-0.0 -0.967 20.7-133.3-119.2 122.0 18.2 -2.8 0.3 43 66 A E - 0 0 74 -2,-0.5 14,-1.4 -8,-0.1 2,-0.8 -0.521 7.2-141.6 -76.7 119.3 17.0 -1.3 3.6 44 67 A P E +H 56 0A 9 0, 0.0 12,-0.2 0, 0.0 3,-0.1 -0.751 37.4 158.5 -78.7 111.2 13.2 -1.0 4.1 45 68 A S E + 0 0 4 10,-2.2 2,-0.3 -2,-0.8 11,-0.2 0.861 50.5 19.1-105.2 -48.5 13.0 2.3 5.9 46 69 A W E +H 55 0A 82 9,-1.2 9,-3.4 12,-0.4 -1,-0.3 -0.964 54.2 169.2-134.1 144.1 9.5 3.8 5.6 47 70 A A E -H 54 0A 9 -2,-0.3 2,-0.9 7,-0.3 7,-0.2 -0.870 26.9-156.0-157.7 124.7 6.0 2.6 4.8 48 71 A D E > -H 53 0A 49 5,-1.0 5,-1.1 -2,-0.3 4,-0.2 -0.907 26.7-170.8 -87.1 106.7 2.5 4.0 5.0 49 72 A V T > 5S+ 0 0 39 -2,-0.9 3,-1.9 3,-0.2 -1,-0.2 0.966 74.6 48.9 -70.6 -56.1 0.8 0.6 5.1 50 73 A R T 3 5S+ 0 0 96 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.888 112.8 48.3 -54.0 -47.0 -2.9 1.5 4.7 51 74 A N T 3 5S- 0 0 69 2,-0.1 -1,-0.3 -23,-0.0 -2,-0.2 0.547 117.0-121.4 -70.8 -7.8 -2.2 3.7 1.7 52 75 A D T < 5 + 0 0 39 -3,-1.9 2,-0.2 -4,-0.2 -3,-0.2 0.997 63.7 114.8 63.5 79.8 -0.1 0.8 0.3 53 76 A M E < - H 0 48A 2 -5,-1.1 -5,-1.0 -26,-0.3 2,-0.3 -0.861 38.4-161.1-172.2 145.9 3.5 2.0 -0.3 54 77 A I E -EH 26 47A 0 -28,-3.9 -28,-2.1 -2,-0.2 2,-0.4 -0.935 7.6-148.1-132.2 151.8 7.1 1.4 0.9 55 78 A S E -EH 25 46A 0 -9,-3.4 -10,-2.2 -2,-0.3 -9,-1.2 -0.947 6.7-153.4-122.9 139.7 10.4 3.3 0.8 56 79 A Y E S+EH 24 44A 0 -32,-2.7 -32,-2.9 -2,-0.4 3,-0.1 -0.946 75.7 1.3-120.7 115.5 14.0 1.9 0.6 57 80 A G S S- 0 0 11 -14,-1.4 86,-0.9 -2,-0.5 2,-0.3 0.416 129.6 -25.2 95.7 1.5 17.0 3.8 1.9 58 81 A G S S- 0 0 8 -15,-0.3 -12,-0.4 84,-0.2 -13,-0.2 -0.968 93.8 -31.5 162.8-146.8 15.1 6.9 3.1 59 82 A G - 0 0 10 -2,-0.3 -3,-0.1 1,-0.2 -36,-0.1 -0.555 66.7 -75.8-104.7 171.6 11.9 8.8 2.5 60 83 A W - 0 0 20 -2,-0.2 2,-0.4 -5,-0.1 -1,-0.2 -0.118 37.5-151.1 -62.5 156.3 9.7 9.5 -0.5 61 84 A R - 0 0 15 -38,-0.1 2,-0.3 78,-0.1 78,-0.1 -0.998 15.8-177.8-132.7 137.6 10.5 11.9 -3.3 62 85 A L - 0 0 84 -2,-0.4 58,-0.2 76,-0.3 3,-0.1 -0.943 30.4-165.8-136.7 155.2 8.0 13.9 -5.4 63 86 A G S S- 0 0 49 56,-1.6 2,-0.2 1,-0.4 57,-0.2 0.792 73.1 -55.5 -99.6 -48.0 7.8 16.4 -8.3 64 87 A D - 0 0 43 55,-0.6 -1,-0.4 54,-0.0 2,-0.2 -0.896 52.7 -93.5-165.3-165.4 4.1 17.4 -7.9 65 88 A K - 0 0 132 -2,-0.2 56,-0.1 1,-0.2 55,-0.0 -0.698 50.4 -76.4-116.0 178.1 0.5 16.1 -7.7 66 89 A W 0 0 52 54,-0.3 -1,-0.2 -2,-0.2 48,-0.0 -0.103 360.0 360.0 -68.8 170.7 -2.2 15.7 -10.3 67 90 A D 0 0 158 21,-0.0 -1,-0.1 0, 0.0 0, 0.0 -0.447 360.0 360.0 67.7 360.0 -4.3 18.5 -11.9 68 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 69 94 A D 0 0 117 0, 0.0 46,-1.0 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 23.8 -2.9 15.3 -18.7 70 95 A V E -IJ 86 114B 0 16,-2.0 16,-3.2 44,-0.2 2,-0.4 -0.914 360.0-138.4-136.0 155.7 -0.7 12.4 -17.6 71 96 A Q E -IJ 85 113B 19 42,-2.9 42,-3.5 -2,-0.3 2,-0.7 -0.887 6.8-151.3-113.5 139.0 1.3 9.3 -18.8 72 97 A V E -IJ 84 112B 0 12,-4.3 2,-2.0 -2,-0.4 12,-0.8 -0.859 8.1-156.8-110.1 95.1 1.6 5.8 -17.3 73 98 A L E -I 83 0B 1 38,-1.6 2,-0.4 -2,-0.7 10,-0.2 -0.513 23.8-161.7 -68.4 83.0 5.0 4.4 -18.2 74 99 A A E -I 82 0B 2 -2,-2.0 8,-1.4 8,-1.5 2,-0.9 -0.590 15.8-159.7 -82.6 123.4 3.8 0.8 -17.7 75 100 A I E -I 81 0B 0 -2,-0.4 -1,-0.1 32,-0.3 -2,-0.1 -0.719 17.2-162.7-104.3 81.7 6.4 -1.9 -17.2 76 101 A E > - 0 0 33 -2,-0.9 3,-1.6 4,-0.7 2,-0.4 -0.363 23.8-109.4 -65.5 139.9 4.5 -5.2 -18.1 77 102 A P T 3 S+ 0 0 45 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.596 105.5 7.8 -77.6 122.4 6.0 -8.6 -17.0 78 103 A G T 3 S+ 0 0 86 -2,-0.4 2,-0.2 1,-0.3 -2,-0.1 0.737 128.8 73.8 72.3 24.4 7.3 -10.5 -20.0 79 104 A K S < S- 0 0 141 -3,-1.6 -1,-0.3 -4,-0.0 -4,-0.0 -0.646 81.3 -90.7-142.2-157.9 6.6 -7.4 -22.1 80 105 A N - 0 0 122 -2,-0.2 -4,-0.7 -3,-0.1 2,-0.3 -0.817 38.5 -85.6-127.8 161.9 8.1 -3.9 -22.6 81 106 A P E +I 75 0B 46 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.546 47.0 178.0 -65.0 123.5 7.9 -0.3 -21.4 82 107 A K E -I 74 0B 55 -8,-1.4 -8,-1.5 -2,-0.3 2,-0.4 -0.979 28.3-130.1-133.0 118.2 5.0 1.5 -23.2 83 108 A H E -I 73 0B 74 -2,-0.4 2,-0.5 -10,-0.2 -10,-0.2 -0.537 26.5-169.7 -65.8 120.5 4.1 5.1 -22.4 84 109 A V E -I 72 0B 41 -12,-0.8 -12,-4.3 -2,-0.4 2,-0.3 -0.954 3.2-160.5-119.9 113.0 0.3 5.2 -21.9 85 110 A Q E +I 71 0B 109 -2,-0.5 2,-0.3 -14,-0.3 -14,-0.3 -0.720 23.1 143.1 -98.1 142.9 -1.3 8.7 -21.7 86 111 A T E -I 70 0B 40 -16,-3.2 -16,-2.0 -2,-0.3 15,-0.0 -0.985 48.5-105.6-166.4 158.6 -4.7 9.4 -20.2 87 112 A K - 0 0 147 -2,-0.3 13,-0.3 -18,-0.2 2,-0.1 -0.898 40.2-130.3 -94.6 123.5 -6.8 11.9 -18.1 88 113 A P - 0 0 0 0, 0.0 11,-0.3 0, 0.0 2,-0.0 -0.457 23.2-112.0 -71.1 145.7 -7.4 10.7 -14.5 89 114 A G B -M 98 0C 14 9,-3.3 9,-1.2 -2,-0.1 0, 0.0 -0.242 15.2-127.4 -72.8 167.4 -11.0 10.7 -13.1 90 115 A L + 0 0 130 7,-0.2 7,-0.1 -2,-0.0 -1,-0.1 -0.183 39.7 175.2-111.6 37.5 -12.1 13.0 -10.3 91 116 A F - 0 0 94 7,-0.1 5,-1.0 1,-0.1 -2,-0.0 -0.132 27.4-141.3 -64.4 140.2 -13.5 10.4 -7.9 92 117 A K 0 0 184 1,-0.2 4,-0.1 3,-0.2 -1,-0.1 0.905 360.0 360.0 -67.4 -50.9 -14.8 11.6 -4.5 93 118 A T 0 0 145 2,-0.2 -1,-0.2 3,-0.0 -2,-0.0 -0.634 360.0 360.0 78.5 360.0 -13.7 8.8 -2.1 94 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 95 122 A E 0 0 202 0, 0.0 2,-0.4 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 96.2 -10.1 13.3 -2.4 96 123 A I - 0 0 72 -5,-1.0 2,-0.2 -4,-0.1 37,-0.1 -0.999 360.0-148.9-130.1 129.0 -8.2 10.7 -4.5 97 124 A G + 0 0 16 -2,-0.4 35,-1.8 35,-0.2 2,-0.3 -0.562 20.8 179.5 -88.2 161.4 -7.7 10.9 -8.2 98 125 A A E -MN 89 131C 5 -9,-1.2 -9,-3.3 33,-0.2 2,-0.3 -0.992 23.1-122.4-162.0 156.4 -7.3 7.8 -10.5 99 126 A V E - 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