==== 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 07-MAY-09 2WHX . COMPND 2 MOLECULE: SERINE PROTEASE/NTPASE/HELICASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: DENGUE VIRUS 4; . AUTHOR D.LUO,J.LESCAR . 596 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 376 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 11.6 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 62 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 9.2 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 4 1 0 0 1 1 3 1 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 6 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 PARALLEL BRIDGES PER LADDER . 3 4 3 1 1 1 2 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 1 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 21 A G 0 0 20 0, 0.0 20,-3.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -96.0 -2.0 11.7 0.4 2 22 A V E -AB 20 595A 0 593,-2.8 592,-2.3 18,-0.2 593,-1.0 -0.833 360.0-170.4-101.7 125.0 -1.4 12.9 -3.2 3 23 A Y E -AB 19 593A 61 16,-3.1 16,-2.8 -2,-0.5 2,-0.4 -0.913 21.7-131.1-121.3 139.7 -0.0 16.4 -3.7 4 24 A R E -AB 18 592A 35 588,-3.4 588,-1.7 -2,-0.4 2,-0.7 -0.719 22.2-142.8 -79.0 129.7 0.5 18.8 -6.6 5 25 A I E -AB 17 591A 0 12,-1.9 11,-2.5 -2,-0.4 12,-0.9 -0.887 23.3-167.6 -99.4 116.6 4.0 20.2 -6.8 6 26 A M E -AB 15 590A 25 584,-2.7 584,-1.7 -2,-0.7 2,-0.5 -0.664 16.3-142.7-104.3 153.3 3.9 23.8 -8.0 7 27 A Q E -AB 14 589A 57 7,-2.8 7,-1.8 -2,-0.2 2,-0.3 -0.980 20.2-133.8-117.9 122.2 6.6 26.2 -9.2 8 28 A R E -A 13 0A 164 580,-2.6 580,-0.3 -2,-0.5 5,-0.2 -0.571 23.2-173.4 -75.6 127.2 6.3 29.9 -8.2 9 29 A G - 0 0 43 3,-1.9 579,-0.1 -2,-0.3 -1,-0.1 -0.133 51.7 -73.3 -93.9-160.3 6.8 32.4 -11.0 10 30 A L S S- 0 0 173 1,-0.1 -2,-0.1 -2,-0.1 3,-0.0 0.881 122.8 -17.5 -63.5 -40.1 7.0 36.2 -10.6 11 31 A F S S+ 0 0 198 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.305 128.5 68.0-148.5 0.2 3.2 36.4 -10.0 12 32 A G - 0 0 38 -5,-0.0 -3,-1.9 2,-0.0 2,-0.3 -0.411 61.2-141.6-112.1-170.4 1.9 33.0 -11.4 13 33 A K E -A 8 0A 66 -5,-0.2 2,-0.3 -2,-0.1 -5,-0.2 -0.913 13.0-172.9-159.7 130.5 2.1 29.3 -10.4 14 34 A T E -A 7 0A 85 -7,-1.8 -7,-2.8 -2,-0.3 2,-0.5 -0.959 27.4-117.0-129.3 144.9 2.4 26.1 -12.6 15 35 A Q E +A 6 0A 21 -2,-0.3 -9,-0.2 -9,-0.2 3,-0.1 -0.680 27.9 175.3 -79.9 125.4 2.3 22.4 -11.8 16 36 A V E - 0 0 44 -11,-2.5 2,-0.3 -2,-0.5 92,-0.3 0.412 62.0 -44.0-109.0 -2.5 5.6 20.7 -12.6 17 37 A G E -A 5 0A 0 -12,-0.9 -12,-1.9 91,-0.3 2,-0.3 -0.988 59.7 -85.7 166.5-164.8 4.6 17.2 -11.3 18 38 A V E -A 4 0A 0 92,-2.4 11,-0.4 -2,-0.3 2,-0.3 -0.982 29.4-173.6-138.7 146.0 3.0 15.1 -8.6 19 39 A G E -A 3 0A 0 -16,-2.8 -16,-3.1 -2,-0.3 2,-0.4 -0.912 15.1-132.2-138.2 167.6 4.1 13.6 -5.2 20 40 A I E -AC 2 27A 0 7,-2.7 7,-2.9 -2,-0.3 -18,-0.2 -0.977 9.2-161.8-130.4 126.7 2.9 11.3 -2.4 21 41 A H + 0 0 61 -20,-3.2 5,-0.2 -2,-0.4 -2,-0.0 -0.585 21.3 154.7 -96.6 164.6 2.9 11.7 1.4 22 42 A M S S- 0 0 85 -2,-0.2 -1,-0.1 3,-0.1 2,-0.1 0.777 70.2 -52.6-130.2 -56.6 2.4 8.7 3.8 23 43 A E S S- 0 0 55 -3,-0.1 36,-0.1 -22,-0.0 -2,-0.0 0.582 113.6 -1.9-113.4-163.2 3.9 9.8 6.2 24 44 A G S S+ 0 0 46 34,-0.1 2,-0.4 -2,-0.1 -3,-0.0 -0.720 112.6 69.5-104.7 45.1 6.4 10.9 7.0 25 45 A V - 0 0 7 34,-0.1 2,-0.6 32,-0.0 34,-0.2 -0.969 60.6-148.2-125.4 129.8 8.0 10.7 3.6 26 46 A F E - D 0 58A 0 32,-2.7 32,-2.5 -2,-0.4 2,-0.5 -0.853 20.9-161.3 -96.1 123.4 7.1 12.7 0.4 27 47 A H E +CD 20 57A 0 -7,-2.9 -7,-2.7 -2,-0.6 2,-0.2 -0.908 25.7 131.6-114.2 129.6 7.7 10.7 -2.8 28 48 A T E - D 0 56A 0 28,-2.2 28,-2.4 -2,-0.5 2,-0.3 -0.851 54.9 -76.7-152.2-171.7 8.1 12.0 -6.3 29 49 A M >> - 0 0 0 -11,-0.4 3,-1.5 26,-0.2 4,-0.8 -0.772 36.7-122.0-101.2 145.5 10.4 11.6 -9.3 30 50 A W H >> S+ 0 0 76 20,-0.3 4,-3.2 -2,-0.3 3,-0.7 0.855 106.2 57.0 -52.3 -47.8 13.9 13.2 -9.5 31 51 A H H 34 S+ 0 0 79 1,-0.2 -1,-0.3 2,-0.2 20,-0.0 0.641 99.7 62.6 -66.0 -14.7 13.4 15.3 -12.7 32 52 A V H <4 S+ 0 0 11 -3,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.906 124.2 10.9 -73.8 -43.7 10.4 17.0 -11.2 33 53 A T H X< S- 0 0 4 -4,-0.8 3,-1.1 -3,-0.7 -2,-0.2 0.712 79.2-147.5-108.8 -30.3 12.3 18.7 -8.3 34 54 A R T 3< S- 0 0 166 -4,-3.2 -3,-0.1 1,-0.2 -4,-0.1 0.785 76.0 -55.9 55.8 32.9 16.0 18.2 -9.1 35 55 A G T 3 S+ 0 0 25 -5,-0.3 -1,-0.2 1,-0.2 2,-0.1 0.614 99.5 145.8 79.8 15.6 16.7 18.0 -5.3 36 56 A S < - 0 0 58 -3,-1.1 2,-0.3 1,-0.1 -1,-0.2 -0.431 52.9 -99.5 -82.5 158.2 15.1 21.4 -4.4 37 57 A V - 0 0 72 -2,-0.1 552,-0.7 8,-0.1 2,-0.3 -0.564 34.0-164.7 -78.9 137.7 13.2 22.1 -1.2 38 58 A I E -Ef 44 589A 0 6,-1.1 6,-2.2 -2,-0.3 2,-0.3 -0.925 6.9-169.6-119.7 149.4 9.4 22.1 -1.1 39 59 A C E + f 0 590A 55 550,-1.3 552,-0.8 -2,-0.3 -2,-0.0 -0.992 33.4 179.0-147.4 135.9 7.1 23.6 1.6 40 60 A H 0 0 78 -2,-0.3 -1,-0.1 550,-0.2 550,-0.1 0.596 360.0 360.0 -96.1 -21.6 3.5 23.7 2.7 41 61 A E 0 0 136 0, 0.0 -1,-0.2 0, 0.0 549,-0.0 -0.169 360.0 360.0 48.6 360.0 4.5 25.9 5.7 42 ! 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 43 64 A R 0 0 105 0, 0.0 2,-0.5 0, 0.0 -4,-0.2 0.000 360.0 360.0 360.0 136.1 10.3 23.0 4.5 44 65 A L B -E 38 0A 37 -6,-2.2 -6,-1.1 14,-0.0 14,-0.0 -0.963 360.0-156.1-118.5 117.5 11.0 19.4 3.2 45 66 A E - 0 0 132 -2,-0.5 14,-1.4 -8,-0.2 2,-0.2 -0.757 23.3-111.6 -97.7 135.0 14.6 18.4 2.7 46 67 A P E +G 58 0A 44 0, 0.0 12,-0.2 0, 0.0 3,-0.1 -0.462 40.7 164.8 -65.6 126.2 15.8 15.7 0.2 47 68 A S E + 0 0 32 10,-1.9 2,-0.3 1,-0.3 11,-0.2 0.512 63.4 26.9-120.3 -13.4 17.1 12.7 2.2 48 69 A W E +G 57 0A 24 9,-1.3 9,-2.9 12,-0.1 -1,-0.3 -0.968 65.2 167.1-154.3 136.9 17.2 9.9 -0.5 49 70 A A E -G 56 0A 49 -2,-0.3 2,-0.3 7,-0.2 7,-0.3 -0.991 23.8-162.5-150.6 153.2 17.5 10.0 -4.3 50 71 A D E > -G 55 0A 38 5,-3.5 5,-2.8 -2,-0.3 -20,-0.3 -0.927 8.2-179.2-137.1 113.5 18.1 7.8 -7.4 51 72 A V T 5S+ 0 0 109 -2,-0.3 -1,-0.1 3,-0.2 -20,-0.1 0.834 80.5 52.3 -82.7 -34.0 19.1 9.8 -10.6 52 73 A R T 5S+ 0 0 236 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.873 120.4 32.6 -71.2 -40.4 19.4 6.8 -13.0 53 74 A N T 5S- 0 0 41 2,-0.1 -1,-0.2 80,-0.0 -2,-0.2 0.425 112.3-120.7 -96.3 -1.9 15.9 5.4 -12.2 54 75 A D T 5 + 0 0 19 -4,-0.3 2,-0.3 1,-0.2 -3,-0.2 0.973 62.1 133.0 61.6 64.6 14.5 8.9 -11.6 55 76 A M E < + G 0 50A 9 -5,-2.8 -5,-3.5 -26,-0.3 2,-0.3 -0.996 24.6 172.8-142.2 145.4 13.2 8.7 -8.0 56 77 A I E -DG 28 49A 0 -28,-2.4 -28,-2.2 -2,-0.3 2,-0.3 -0.993 10.0-160.3-151.1 148.5 13.5 11.0 -4.9 57 78 A S E -DG 27 48A 0 -9,-2.9 -10,-1.9 -2,-0.3 -9,-1.3 -0.983 6.0-149.0-136.9 148.5 12.1 11.1 -1.3 58 79 A Y E S+DG 26 46A 0 -32,-2.5 -32,-2.7 -2,-0.3 -34,-0.1 -0.950 75.0 13.7-122.4 130.2 11.7 13.8 1.3 59 80 A G S S- 0 0 59 -14,-1.4 2,-0.3 -2,-0.4 -1,-0.1 0.269 124.4 -23.3 96.1 -9.9 11.7 13.5 5.1 60 81 A G S S- 0 0 10 -34,-0.2 -13,-0.3 -15,-0.1 -12,-0.1 -0.982 92.9 -28.0 164.3-167.5 13.1 9.9 5.2 61 82 A G S S- 0 0 13 -2,-0.3 2,-0.6 79,-0.2 79,-0.2 -0.164 79.9 -68.9 -72.1 166.7 13.6 6.7 3.3 62 83 A W - 0 0 3 77,-1.9 -1,-0.2 1,-0.2 -5,-0.0 -0.412 50.7-177.6 -61.5 105.2 11.3 5.2 0.6 63 84 A R + 0 0 113 -2,-0.6 2,-1.3 1,-0.1 -1,-0.2 0.840 60.0 79.3 -75.9 -38.4 8.1 4.3 2.5 64 85 A L + 0 0 6 1,-0.2 71,-0.2 2,-0.0 -1,-0.1 -0.606 47.2 159.1 -82.3 93.4 6.1 2.7 -0.4 65 86 A G + 0 0 52 -2,-1.3 2,-0.2 69,-0.1 -1,-0.2 0.247 32.4 118.1 -99.9 10.9 7.5 -0.8 -0.7 66 87 A D - 0 0 66 55,-0.5 2,-0.3 57,-0.0 -2,-0.0 -0.508 44.1-164.2 -79.8 148.1 4.5 -2.4 -2.5 67 88 A K - 0 0 95 -2,-0.2 2,-0.3 67,-0.0 56,-0.1 -0.897 28.0 -93.8-132.4 160.5 4.9 -3.8 -6.0 68 89 A W - 0 0 30 54,-0.4 6,-0.1 -2,-0.3 48,-0.0 -0.589 29.2-138.1 -73.9 128.2 2.7 -4.9 -8.9 69 90 A D - 0 0 94 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.0 0.302 37.3-117.3 -75.2 11.1 2.0 -8.6 -8.8 70 91 A K S S+ 0 0 149 1,-0.1 -1,-0.1 2,-0.1 24,-0.1 0.253 99.4 55.7 77.5 -9.4 2.5 -8.9 -12.6 71 92 A E S S+ 0 0 61 2,-0.1 -1,-0.1 22,-0.0 -3,-0.0 0.785 85.6 71.0-119.7 -46.2 -1.1 -10.1 -13.2 72 93 A E S S- 0 0 29 1,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.040 77.8 -88.9 -85.1 177.2 -3.8 -7.8 -12.0 73 94 A D - 0 0 58 18,-0.1 2,-0.3 44,-0.0 18,-0.2 -0.386 37.0-161.6 -77.3 159.2 -5.3 -4.4 -12.9 74 95 A V E -H 90 0B 0 16,-2.2 16,-2.1 -2,-0.1 2,-0.5 -0.917 13.2-131.3-135.0 162.5 -4.0 -1.1 -11.4 75 96 A Q E -HI 89 115B 6 40,-1.9 40,-3.9 -2,-0.3 2,-0.8 -0.961 9.1-150.5-121.6 117.2 -5.4 2.5 -11.1 76 97 A V E -HI 88 114B 0 12,-2.5 12,-1.9 -2,-0.5 2,-1.8 -0.764 9.5-152.0 -80.2 112.5 -3.3 5.5 -12.1 77 98 A L E -H 87 0B 0 36,-3.1 2,-0.4 -2,-0.8 10,-0.2 -0.612 23.5-161.0 -83.3 76.1 -4.6 8.3 -9.9 78 99 A A E -H 86 0B 0 -2,-1.8 8,-2.0 8,-1.6 2,-0.9 -0.467 15.8-165.9 -72.2 119.7 -3.6 10.9 -12.5 79 100 A I - 0 0 0 -2,-0.4 -1,-0.1 30,-0.3 5,-0.1 -0.793 15.3-174.1-104.7 85.2 -3.3 14.4 -11.1 80 101 A E > - 0 0 30 -2,-0.9 3,-1.6 4,-0.3 28,-0.1 -0.623 32.8-100.5 -81.4 139.3 -3.3 16.5 -14.3 81 102 A P T 3 S+ 0 0 47 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.336 105.3 6.9 -61.3 138.0 -2.7 20.2 -13.9 82 103 A G T 3 S+ 0 0 89 1,-0.2 2,-0.3 -3,-0.0 -2,-0.0 0.667 117.1 98.4 62.1 19.4 -5.8 22.4 -14.1 83 104 A K S < S- 0 0 123 -3,-1.6 -1,-0.2 3,-0.0 3,-0.1 -0.946 79.9-100.7-134.5 153.3 -7.9 19.2 -14.0 84 105 A N - 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