==== 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 10-SEP-07 2VBC . COMPND 2 MOLECULE: DENGUE 4 NS3 FULL-LENGTH PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: DENGUE VIRUS TYPE 4; . AUTHOR D.H.LUO,T.XU,C.HUNKE,G.GRUBER,S.G.VASUDEVAN,J.LESCAR . 615 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29579.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 12.8 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 67 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 2 0 0 1 1 4 1 2 0 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 . 1 4 5 2 1 1 1 1 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 . 3 0 1 0 3 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 19 A S 0 0 100 0, 0.0 22,-0.1 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 140.0 -4.9 7.7 -10.1 2 20 A E + 0 0 94 23,-0.1 2,-0.3 20,-0.1 22,-0.2 -0.230 360.0 65.9 -68.1 152.4 -8.2 9.4 -10.9 3 21 A G E S-A 23 0A 4 20,-2.1 20,-0.9 608,-0.1 2,-0.4 -0.998 82.3 -34.8 145.8-144.6 -10.9 8.0 -13.2 4 22 A V E -AB 22 610A 0 606,-2.5 606,-0.9 -2,-0.3 605,-0.8 -0.937 48.9-168.9-121.2 143.7 -13.4 5.1 -13.4 5 23 A Y E -AB 21 608A 21 16,-2.2 16,-2.4 -2,-0.4 2,-0.2 -0.994 17.4-134.1-138.8 138.7 -12.9 1.6 -12.0 6 24 A R E -AB 20 607A 26 601,-1.7 2,-0.7 -2,-0.4 601,-0.7 -0.610 20.8-134.4 -83.9 149.8 -14.6 -1.8 -12.3 7 25 A I E -AB 19 606A 0 12,-2.2 11,-3.3 108,-0.3 12,-0.7 -0.862 26.0-176.0-112.3 97.7 -15.1 -3.9 -9.1 8 26 A M E -AB 17 605A 29 597,-1.2 597,-2.3 -2,-0.7 2,-0.4 -0.714 4.2-164.1 -94.4 142.1 -14.2 -7.5 -9.6 9 27 A Q E +AB 16 604A 82 7,-2.2 7,-1.5 -2,-0.3 6,-0.7 -0.984 20.1 138.4-129.9 139.6 -14.7 -10.2 -6.9 10 28 A R + 0 0 19 593,-2.0 3,-0.2 -2,-0.4 -2,-0.0 -0.896 12.4 155.0-157.2-175.5 -13.3 -13.8 -6.6 11 29 A G S S+ 0 0 60 -2,-0.2 2,-0.1 593,-0.0 -1,-0.1 0.844 99.1 30.7 101.2 84.8 -11.8 -16.4 -4.2 12 30 A L S S- 0 0 103 3,-0.0 2,-0.3 0, 0.0 3,-0.1 0.446 133.8 -85.1 -75.7 146.1 -12.2 -19.1 -5.2 13 31 A F S S+ 0 0 180 -3,-0.2 -3,-0.1 1,-0.2 2,-0.0 -0.441 77.5 132.4 -71.2 120.3 -12.1 -17.6 -8.8 14 32 A G - 0 0 57 -2,-0.3 -4,-0.2 -5,-0.2 -1,-0.2 0.424 36.0-168.0 106.8-143.5 -14.6 -16.6 -9.6 15 33 A K + 0 0 109 -6,-0.7 2,-0.3 1,-0.2 -5,-0.2 0.995 23.7 151.8 64.6 86.5 -14.0 -13.1 -11.1 16 34 A T E -A 9 0A 97 -7,-1.5 -7,-2.2 -9,-0.0 2,-0.5 -0.985 46.7-109.1-139.3 148.1 -17.3 -11.2 -11.6 17 35 A Q E +A 8 0A 25 -2,-0.3 -9,-0.2 -9,-0.2 3,-0.1 -0.679 29.1 178.0 -83.1 121.5 -18.1 -7.5 -11.6 18 36 A V E - 0 0 42 -11,-3.3 97,-0.5 -2,-0.5 2,-0.3 0.773 60.2 -52.3 -91.9 -30.7 -20.1 -6.3 -8.6 19 37 A G E -A 7 0A 0 -12,-0.7 -12,-2.2 96,-0.3 2,-0.3 -0.955 56.3 -82.5-179.8-163.4 -20.2 -2.6 -9.4 20 38 A V E -A 6 0A 0 97,-1.8 11,-0.6 -2,-0.3 2,-0.3 -0.968 30.8-171.2-132.2 144.1 -18.4 0.5 -10.4 21 39 A G E -AC 5 30A 0 -16,-2.4 -16,-2.2 -2,-0.3 2,-0.5 -0.937 15.4-134.3-133.9 160.3 -16.5 3.1 -8.3 22 40 A I E -AC 4 29A 0 7,-4.1 7,-4.1 -2,-0.3 2,-0.6 -0.959 6.7-157.2-119.7 122.2 -14.8 6.5 -8.9 23 41 A H E +AC 3 28A 31 -20,-0.9 -20,-2.1 -2,-0.5 2,-0.4 -0.868 19.9 178.5 -91.5 122.9 -11.4 7.6 -7.6 24 42 A M E > - C 0 27A 52 3,-3.2 3,-2.4 -2,-0.6 2,-1.3 -0.998 59.9 -31.4-132.0 134.5 -11.2 11.4 -7.4 25 43 A E T 3 S- 0 0 135 -2,-0.4 -23,-0.1 1,-0.3 -2,-0.1 -0.520 130.6 -30.4 58.4 -91.8 -8.1 13.4 -6.2 26 44 A G T 3 S+ 0 0 51 -2,-1.3 2,-0.3 -25,-0.1 -1,-0.3 0.223 121.7 83.9-134.6 12.8 -6.9 10.7 -3.7 27 45 A V E < -C 24 0A 4 -3,-2.4 -3,-3.2 2,-0.0 2,-0.5 -0.915 64.7-133.9-127.8 147.5 -10.1 9.0 -2.6 28 46 A F E -CD 23 61A 1 33,-2.3 33,-3.4 -2,-0.3 2,-0.5 -0.872 18.4-167.7-106.6 127.1 -12.3 6.2 -4.0 29 47 A H E +CD 22 60A 0 -7,-4.1 -7,-4.1 -2,-0.5 2,-0.2 -0.948 22.7 137.1-123.8 117.3 -16.1 6.5 -4.2 30 48 A T E -CD 21 59A 0 29,-2.0 29,-2.7 -2,-0.5 -9,-0.2 -0.799 54.1 -67.3-142.3-179.4 -18.5 3.6 -4.9 31 49 A M > - 0 0 0 -11,-0.6 4,-0.9 86,-0.3 3,-0.4 -0.450 33.8-132.3 -74.3 150.0 -21.9 2.2 -3.8 32 50 A W H > S+ 0 0 23 1,-0.2 4,-2.0 21,-0.2 5,-0.2 0.881 105.2 56.0 -66.2 -40.3 -22.2 0.6 -0.3 33 51 A H H 4 S+ 0 0 58 1,-0.2 -1,-0.2 2,-0.2 84,-0.0 0.673 99.6 61.6 -69.6 -17.9 -23.9 -2.5 -1.7 34 52 A V H 4 S+ 0 0 5 -3,-0.4 -1,-0.2 -14,-0.1 -2,-0.2 0.941 124.8 11.1 -76.2 -50.9 -21.1 -3.3 -4.1 35 53 A T H >< S- 0 0 5 -4,-0.9 3,-1.2 -3,-0.1 -2,-0.2 0.850 79.8-160.1 -92.1 -44.1 -18.2 -3.8 -1.6 36 54 A R T 3< S- 0 0 154 -4,-2.0 413,-0.3 -5,-0.3 -3,-0.1 0.696 78.6 -45.0 65.3 23.9 -20.3 -3.9 1.6 37 55 A G T 3 S+ 0 0 25 1,-0.3 -1,-0.2 -5,-0.2 -4,-0.1 0.139 100.5 142.7 109.1 -17.6 -17.2 -3.1 3.6 38 56 A S < - 0 0 45 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.1 -0.253 52.5-113.7 -58.5 138.8 -14.8 -5.5 1.9 39 57 A V - 0 0 40 9,-0.1 565,-0.8 -4,-0.0 564,-0.7 -0.275 29.8-150.1 -68.3 157.8 -11.2 -4.3 1.4 40 58 A I E -Ef 47 604A 0 7,-1.1 7,-2.9 562,-0.1 2,-0.3 -0.922 9.5-166.0-129.5 156.5 -9.8 -3.8 -2.1 41 59 A C E +Ef 46 605A 53 563,-1.1 565,-0.6 -2,-0.3 5,-0.2 -0.955 12.7 159.7-135.4 157.8 -6.4 -4.0 -3.8 42 60 A H - 0 0 85 3,-0.7 3,-0.2 -2,-0.3 565,-0.0 -0.487 63.0 -44.8-144.0-141.4 -4.9 -2.8 -7.1 43 61 A E S S+ 0 0 193 1,-0.2 2,-0.3 -2,-0.2 3,-0.1 0.799 126.3 20.2 -72.0 -31.6 -1.4 -2.0 -8.7 44 62 A T S S- 0 0 112 1,-0.3 -1,-0.2 0, 0.0 0, 0.0 -0.842 115.5 -12.1-147.8 108.5 -0.2 -0.1 -5.5 45 63 A G - 0 0 56 -2,-0.3 -3,-0.7 -3,-0.2 -1,-0.3 0.356 69.6 -92.4 86.0 144.7 -1.5 -0.3 -1.9 46 64 A R E -E 41 0A 180 -5,-0.2 2,-0.5 -3,-0.1 -5,-0.2 -0.396 36.4-122.3 -82.2 164.1 -4.7 -1.7 -0.3 47 65 A L E -E 40 0A 30 -7,-2.9 -7,-1.1 -2,-0.1 -2,-0.0 -0.953 19.8-165.0-117.8 129.0 -7.9 0.3 0.3 48 66 A E - 0 0 64 -2,-0.5 14,-1.7 -9,-0.2 15,-0.3 -0.901 20.2-126.1-110.8 132.5 -9.5 0.8 3.6 49 67 A P E +G 61 0A 13 0, 0.0 12,-0.2 0, 0.0 3,-0.1 -0.495 36.6 158.1 -75.1 148.8 -13.1 2.1 4.1 50 68 A S E + 0 0 7 10,-2.0 2,-0.4 1,-0.4 11,-0.1 0.548 59.1 41.8-138.5 -38.6 -13.7 5.1 6.3 51 69 A W E +G 60 0A 52 9,-1.4 9,-3.0 12,-0.4 -1,-0.4 -0.963 58.7 161.0-121.7 136.8 -17.0 6.8 5.4 52 70 A A E -G 59 0A 16 -2,-0.4 2,-0.8 7,-0.2 7,-0.2 -0.927 30.8-150.7-156.5 131.3 -20.3 5.1 4.6 53 71 A D E >> -G 58 0A 47 5,-2.4 4,-1.1 -2,-0.3 5,-0.8 -0.865 21.0-160.7 -99.8 99.1 -24.0 6.2 4.5 54 72 A V T >45S+ 0 0 51 -2,-0.8 3,-0.8 1,-0.2 -1,-0.2 0.900 83.7 27.2 -46.3 -68.5 -25.8 2.9 5.4 55 73 A R T 345S+ 0 0 93 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.876 118.4 58.5 -67.5 -39.7 -29.3 3.6 4.1 56 74 A N T 345S- 0 0 89 2,-0.1 -1,-0.2 -24,-0.0 -2,-0.2 0.572 105.9-130.9 -70.6 -10.0 -28.3 6.1 1.5 57 75 A D T <<5 + 0 0 27 -4,-1.1 2,-0.2 -3,-0.8 -3,-0.2 0.982 59.3 113.8 59.2 74.2 -26.1 3.4 -0.1 58 76 A M E < - G 0 53A 5 -5,-0.8 -5,-2.4 -27,-0.3 2,-0.3 -0.845 37.9-166.5-169.0 139.7 -22.6 4.9 -0.7 59 77 A I E -DG 30 52A 0 -29,-2.7 -29,-2.0 -2,-0.2 2,-0.4 -0.930 8.8-148.1-132.0 149.8 -19.1 4.2 0.7 60 78 A S E -DG 29 51A 0 -9,-3.0 -10,-2.0 -2,-0.3 -9,-1.4 -0.975 8.5-150.5-125.3 129.3 -15.8 6.1 0.5 61 79 A Y E S+DG 28 49A 0 -33,-3.4 -33,-2.3 -2,-0.4 3,-0.0 -0.878 77.4 8.0-106.9 118.2 -12.3 4.5 0.5 62 80 A G S S- 0 0 23 -14,-1.7 -1,-0.2 -2,-0.6 2,-0.2 0.772 130.3 -12.8 89.5 32.3 -9.3 6.4 2.0 63 81 A G S S- 0 0 0 -3,-0.4 -12,-0.4 -15,-0.3 -13,-0.3 -0.631 95.9 -45.6 130.1 170.3 -11.1 9.3 3.5 64 82 A G S S- 0 0 6 -2,-0.2 93,-0.1 1,-0.2 -3,-0.1 -0.026 81.0 -59.1 -65.2 172.5 -14.6 11.0 3.5 65 83 A W + 0 0 1 1,-0.1 88,-0.4 86,-0.1 -1,-0.2 -0.208 48.8 178.7 -56.8 142.0 -16.6 11.8 0.4 66 84 A R + 0 0 43 -3,-0.1 2,-0.5 86,-0.1 -1,-0.1 0.613 38.7 116.3-121.4 -23.3 -14.8 14.1 -2.0 67 85 A L - 0 0 5 1,-0.1 2,-0.6 84,-0.1 83,-0.1 -0.359 39.4-177.2 -61.4 107.0 -17.3 14.5 -5.0 68 86 A G + 0 0 24 -2,-0.5 2,-0.3 84,-0.1 -1,-0.1 -0.643 39.5 97.8-113.0 73.2 -18.2 18.1 -5.0 69 87 A D - 0 0 9 -2,-0.6 2,-0.3 59,-0.1 -2,-0.0 -0.955 49.5-154.0-156.5 138.3 -20.7 18.7 -7.8 70 88 A K - 0 0 128 -2,-0.3 2,-0.2 60,-0.0 60,-0.1 -0.886 10.7-135.1-121.1 145.7 -24.5 18.9 -7.8 71 89 A W - 0 0 38 58,-0.4 2,-0.4 -2,-0.3 35,-0.0 -0.543 22.1-143.3 -81.8 157.5 -27.4 18.3 -10.3 72 90 A D - 0 0 84 -2,-0.2 4,-0.0 4,-0.0 0, 0.0 -0.987 27.8 -93.9-125.5 140.8 -30.2 20.8 -10.6 73 91 A K S S+ 0 0 147 -2,-0.4 23,-0.1 1,-0.1 33,-0.0 -0.161 107.0 20.3 -49.3 139.1 -33.9 20.1 -11.2 74 92 A E S S+ 0 0 68 21,-0.5 2,-0.2 1,-0.1 -1,-0.1 0.992 98.5 116.1 55.5 84.4 -34.8 20.1 -15.0 75 93 A E - 0 0 21 20,-0.3 2,-0.3 18,-0.0 -1,-0.1 -0.641 63.8 -95.5-151.0-158.5 -31.4 19.6 -16.6 76 94 A D + 0 0 54 -2,-0.2 48,-0.3 18,-0.2 2,-0.2 -0.910 38.1 176.9-146.4 113.3 -29.4 17.3 -18.8 77 95 A V E -H 93 0B 0 16,-1.7 16,-1.4 -2,-0.3 2,-0.4 -0.634 21.8-137.4-115.6 172.4 -27.0 14.6 -17.5 78 96 A Q E -HI 92 122B 2 44,-2.2 44,-3.5 14,-0.2 2,-0.9 -0.940 7.0-153.8-137.4 109.3 -24.8 11.8 -18.8 79 97 A V E -HI 91 121B 0 12,-3.4 2,-1.8 -2,-0.4 12,-1.4 -0.751 11.5-150.6 -82.6 106.6 -24.5 8.4 -17.2 80 98 A L E -H 90 0B 3 40,-2.4 2,-0.3 -2,-0.9 10,-0.2 -0.591 22.6-157.0 -77.4 82.8 -21.1 7.0 -18.1 81 99 A A E -H 89 0B 0 -2,-1.8 8,-2.3 8,-1.8 2,-0.6 -0.474 17.0-167.6 -73.4 126.0 -22.2 3.4 -18.0 82 100 A I - 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