==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 06-DEC-05 2F9U . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE'; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR S.VENKATRAMAN,F.G.NJOROGE,W.WU,V.GIRIJAVALLABHAN, . 377 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 37.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.4 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 . 1 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 . 32 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 7 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 3 7 3 10 0 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 . 0 1 1 0 0 0 4 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 1 A A 0 0 51 0, 0.0 2,-0.1 0, 0.0 327,-0.1 0.000 360.0 360.0 360.0 154.4 186.8 17.8 59.0 2 2 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 326,-0.2 0.470 360.0-129.3 -72.1 149.4 187.4 18.1 56.1 3 3 A I + 0 0 13 324,-3.0 2,-0.4 -2,-0.1 110,-0.1 -0.548 36.2 170.7 -72.6 117.2 190.0 15.3 56.4 4 4 A T - 0 0 14 193,-0.5 2,-0.3 -2,-0.4 195,-0.2 -0.961 6.0-178.2-126.5 146.7 193.3 16.4 54.8 5 5 A A - 0 0 10 106,-0.4 2,-0.3 -2,-0.4 192,-0.2 -0.956 8.4-166.9-141.6 159.9 196.6 14.6 55.0 6 6 A Y E -A 196 0A 18 190,-0.8 190,-2.8 -2,-0.3 2,-0.3 -0.985 13.8-135.2-146.8 153.1 200.2 15.0 53.9 7 7 A A E -A 195 0A 5 -2,-0.3 2,-0.4 188,-0.2 188,-0.2 -0.854 13.8-175.3-114.4 149.7 203.3 12.8 53.7 8 8 A Q E -A 194 0A 9 186,-2.0 186,-1.9 -2,-0.3 2,-0.3 -0.989 18.4-141.1-143.2 122.3 206.9 13.3 54.6 9 9 A Q E +A 193 0A 87 370,-2.7 184,-0.3 -2,-0.4 370,-0.3 -0.687 19.4 176.8 -83.4 145.8 209.6 10.8 54.0 10 10 A T + 0 0 37 182,-2.1 2,-0.3 -2,-0.3 183,-0.2 0.420 58.8 29.9-129.1 -3.4 212.3 10.4 56.7 11 11 A R - 0 0 48 181,-1.1 -1,-0.3 4,-0.0 2,-0.2 -0.989 57.2-150.0-157.8 151.6 214.6 7.6 55.5 12 12 A G > - 0 0 38 -2,-0.3 4,-2.6 -3,-0.1 5,-0.2 -0.526 48.0 -76.8-110.7-176.5 216.0 6.0 52.3 13 13 A L H > S+ 0 0 144 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.886 126.2 42.6 -48.5 -56.5 217.1 2.5 51.6 14 14 A L H > S+ 0 0 126 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.869 115.7 47.5 -64.0 -39.3 220.5 2.5 53.3 15 15 A G H > S+ 0 0 23 2,-0.2 4,-2.4 3,-0.2 -1,-0.2 0.897 113.5 49.8 -68.8 -38.6 219.3 4.3 56.4 16 16 A C H X S+ 0 0 13 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.982 111.6 47.6 -62.1 -55.0 216.4 2.0 56.7 17 17 A I H X S+ 0 0 90 -4,-2.8 4,-2.0 2,-0.2 5,-0.2 0.930 113.2 46.7 -53.0 -53.9 218.5 -1.1 56.4 18 18 A I H X S+ 0 0 90 -4,-2.3 4,-2.7 1,-0.2 3,-0.4 0.955 116.4 46.5 -53.8 -48.7 221.1 0.0 58.9 19 19 A T H X S+ 0 0 5 -4,-2.4 4,-1.9 1,-0.2 5,-0.3 0.837 106.4 58.6 -63.3 -34.2 218.2 1.0 61.3 20 20 A S H < S+ 0 0 4 -4,-3.1 168,-2.5 2,-0.2 -1,-0.2 0.881 115.7 35.2 -64.0 -38.1 216.4 -2.3 60.6 21 21 A L H < S+ 0 0 129 -4,-2.0 -2,-0.2 -3,-0.4 -3,-0.1 0.971 121.0 43.3 -79.5 -60.3 219.4 -4.3 61.9 22 22 A T H < S- 0 0 85 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.782 93.4-149.8 -56.0 -28.5 220.7 -2.0 64.6 23 23 A G < + 0 0 0 -4,-1.9 43,-1.4 -5,-0.4 2,-0.6 0.690 56.7 120.6 63.8 18.4 217.1 -1.6 65.7 24 24 A R B -h 66 0B 122 -5,-0.3 2,-0.6 41,-0.2 -1,-0.2 -0.931 38.1-179.9-120.2 109.2 217.9 1.9 66.9 25 25 A D + 0 0 6 41,-1.4 43,-0.1 -2,-0.6 44,-0.1 -0.927 9.3 174.9-109.6 116.5 216.0 4.8 65.3 26 26 A K + 0 0 161 -2,-0.6 -1,-0.1 40,-0.1 40,-0.0 0.369 41.7 116.5-101.6 4.9 216.9 8.2 66.6 27 27 A N S S- 0 0 65 164,-0.1 2,-0.2 1,-0.1 -2,-0.1 -0.250 71.5-102.2 -68.1 161.9 214.8 10.3 64.2 28 28 A Q - 0 0 126 62,-0.0 2,-0.3 39,-0.0 62,-0.1 -0.615 32.5-139.2 -87.5 144.6 211.9 12.4 65.5 29 29 A V + 0 0 14 60,-0.6 2,-0.3 -2,-0.2 165,-0.1 -0.833 26.9 161.2-108.5 145.8 208.3 11.2 65.2 30 30 A E + 0 0 73 -2,-0.3 61,-0.2 3,-0.1 165,-0.1 -0.969 37.3 39.6-153.3 153.0 205.2 13.2 64.2 31 31 A G S S- 0 0 0 59,-0.4 61,-2.6 -2,-0.3 165,-0.2 -0.235 75.7 -95.4 96.3 171.4 201.8 12.3 63.0 32 32 A E S S+ 0 0 10 163,-0.9 15,-3.2 59,-0.2 2,-0.4 0.491 105.4 52.6-106.8 -9.2 199.2 9.6 63.6 33 33 A V E S-BC 46 195A 0 162,-1.3 162,-2.7 13,-0.2 2,-0.5 -0.996 70.1-157.5-130.8 125.4 200.1 7.3 60.7 34 34 A Q E -BC 45 194A 1 11,-2.8 11,-1.4 -2,-0.4 2,-0.8 -0.892 18.8-131.4-106.7 129.1 203.7 6.1 60.2 35 35 A I E -BC 44 193A 11 158,-1.2 157,-2.8 -2,-0.5 158,-0.7 -0.702 40.2-167.9 -78.0 111.0 205.0 4.8 56.9 36 36 A V E -BC 43 191A 0 7,-2.2 7,-2.6 -2,-0.8 2,-0.3 -0.727 11.8-174.9-105.7 153.3 206.6 1.6 58.1 37 37 A S E -BC 42 190A 19 153,-2.1 153,-3.4 -2,-0.3 5,-0.2 -0.997 13.4-168.1-152.5 147.1 209.0 -0.8 56.3 38 38 A T - 0 0 5 3,-2.6 151,-0.1 -2,-0.3 150,-0.1 -0.610 53.0 -87.0-115.7-174.0 210.7 -4.1 56.8 39 39 A A S S+ 0 0 90 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.672 126.0 31.2 -73.6 -12.2 213.5 -5.5 54.6 40 40 A T S S+ 0 0 103 1,-0.3 2,-0.3 18,-0.1 -1,-0.2 0.780 122.9 15.4-113.5 -40.4 210.9 -7.0 52.2 41 41 A Q - 0 0 61 17,-0.2 -3,-2.6 96,-0.0 2,-0.4 -0.958 56.5-141.3-139.8 159.2 207.8 -4.8 52.1 42 42 A T E +B 37 0A 52 -2,-0.3 -5,-0.2 -5,-0.2 97,-0.2 -0.956 34.2 136.8-124.7 138.6 206.6 -1.4 53.1 43 43 A F E -B 36 0A 2 -7,-2.6 -7,-2.2 -2,-0.4 2,-0.3 -0.709 44.2 -79.8-152.6-158.3 203.2 -0.5 54.6 44 44 A L E -B 35 0A 0 95,-2.9 11,-0.5 -9,-0.2 2,-0.4 -0.791 17.9-156.6-123.2 164.9 201.6 1.7 57.3 45 45 A A E -BD 34 54A 0 -11,-1.4 -11,-2.8 -2,-0.3 2,-0.4 -0.986 15.8-150.2-140.1 123.4 201.0 1.6 61.0 46 46 A T E -BD 33 53A 0 7,-1.9 7,-2.7 -2,-0.4 2,-0.7 -0.850 9.0-138.3-101.4 134.7 198.2 3.7 62.6 47 47 A C E + D 0 52A 0 -15,-3.2 47,-2.6 -2,-0.4 2,-0.5 -0.811 29.1 171.5 -91.6 113.0 198.4 5.1 66.1 48 48 A I E > -eD 94 51A 4 3,-2.6 3,-1.3 -2,-0.7 47,-0.2 -0.994 65.7 -16.4-125.7 124.4 195.1 4.7 67.9 49 49 A N T 3 S- 0 0 87 45,-2.6 -1,-0.2 -2,-0.5 46,-0.1 0.918 128.5 -44.9 48.7 61.2 194.8 5.4 71.6 50 50 A G T 3 S+ 0 0 46 44,-0.2 37,-2.3 1,-0.1 2,-0.4 0.486 120.0 98.8 68.4 3.9 198.5 5.4 72.6 51 51 A V E < -DF 48 86A 13 -3,-1.3 -3,-2.6 35,-0.3 2,-1.0 -0.980 67.7-138.2-128.1 134.5 199.3 2.2 70.6 52 52 A C E -DF 47 85A 0 33,-2.7 33,-1.8 -2,-0.4 -5,-0.3 -0.796 32.2-170.9 -91.5 98.6 200.9 2.0 67.1 53 53 A W E +DF 46 84A 4 -7,-2.7 -7,-1.9 -2,-1.0 2,-0.3 -0.601 10.6 164.7 -90.9 152.8 198.8 -0.8 65.4 54 54 A T E -DF 45 83A 0 29,-2.5 29,-1.3 -9,-0.2 2,-0.4 -0.934 44.3 -74.4-155.4 174.2 199.6 -2.4 62.1 55 55 A V E >> - F 0 82A 1 -11,-0.5 4,-2.2 -2,-0.3 3,-1.8 -0.640 30.7-145.0 -78.7 123.9 198.7 -5.4 59.9 56 56 A Y H 3> S+ 0 0 60 25,-2.5 4,-2.1 -2,-0.4 26,-0.2 0.799 96.9 71.3 -58.8 -27.5 200.3 -8.7 61.1 57 57 A H H 34 S+ 0 0 114 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.744 111.6 28.0 -61.2 -25.2 200.7 -9.7 57.5 58 58 A G H <4 S+ 0 0 1 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.824 128.2 37.5-103.8 -44.3 203.4 -7.0 57.1 59 59 A A H >< S- 0 0 0 -4,-2.2 3,-2.1 1,-0.2 -3,-0.2 0.699 80.0-178.6 -82.1 -21.2 205.0 -6.6 60.6 60 60 A G T 3< - 0 0 13 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.1 -0.340 67.9 -41.7 56.9-127.2 204.8 -10.3 61.4 61 61 A T T 3 S+ 0 0 98 -3,-0.1 12,-0.3 15,-0.1 -1,-0.3 0.235 100.2 135.2-118.3 15.6 206.2 -10.6 64.9 62 62 A R < - 0 0 32 -3,-2.1 2,-0.2 1,-0.1 11,-0.2 0.039 54.0-115.8 -59.9 166.4 209.1 -8.2 64.4 63 63 A T - 0 0 37 123,-0.2 126,-3.3 124,-0.1 2,-0.5 -0.580 27.3-114.0 -98.4 165.1 210.1 -5.5 66.8 64 64 A I E -jI 189 71B 7 7,-2.4 7,-2.9 124,-0.2 2,-0.3 -0.887 25.9-123.1-106.0 133.0 209.9 -1.8 66.0 65 65 A A E + I 0 70B 3 124,-2.1 126,-0.3 -2,-0.5 -41,-0.2 -0.619 43.7 164.3 -71.2 131.6 213.2 0.1 65.8 66 66 A S E > -hI 24 69B 21 -43,-1.4 3,-1.7 3,-1.2 -41,-1.4 -0.836 54.1 -90.1-141.9 176.1 213.2 3.1 68.3 67 67 A P T 3 S+ 0 0 72 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.760 127.4 47.2 -61.6 -24.4 215.6 5.6 69.9 68 68 A K T 3 S- 0 0 186 1,-0.4 -44,-0.1 -43,-0.1 -42,-0.1 -0.085 126.1 -96.2-104.7 29.6 216.0 3.1 72.8 69 69 A G E < S-I 66 0B 3 -3,-1.7 -3,-1.2 -44,-0.1 -1,-0.4 -0.475 77.5 -9.7 89.5-163.0 216.6 0.2 70.5 70 70 A P E -I 65 0B 71 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.486 60.8-148.9 -74.3 142.9 214.0 -2.4 69.4 71 71 A V E -I 64 0B 42 -7,-2.9 -7,-2.4 -2,-0.2 2,-0.1 -0.941 13.8-131.1-115.4 127.3 210.6 -2.4 71.1 72 72 A I - 0 0 137 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.446 34.4 -93.3 -72.6 153.5 208.7 -5.7 71.5 73 73 A Q - 0 0 22 -12,-0.3 12,-0.3 -11,-0.2 -1,-0.1 -0.313 21.9-155.8 -70.0 145.1 205.1 -5.9 70.5 74 74 A M S S+ 0 0 83 10,-3.2 2,-0.3 1,-0.3 11,-0.2 0.886 81.5 21.7 -82.7 -46.6 202.5 -5.2 73.1 75 75 A Y E +G 84 0A 44 9,-1.7 9,-2.1 2,-0.0 2,-0.3 -0.927 58.6 178.9-126.6 148.8 199.8 -7.2 71.2 76 76 A T E +G 83 0A 39 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.950 5.4 169.8-148.5 120.8 199.9 -9.9 68.5 77 77 A N E >> -G 82 0A 17 5,-2.9 5,-2.0 -2,-0.3 4,-1.3 -0.705 6.8-178.6-137.8 85.2 196.8 -11.5 67.1 78 78 A V T 45S+ 0 0 86 -2,-0.3 3,-0.2 1,-0.2 -1,-0.1 0.844 84.4 51.9 -50.9 -42.2 197.5 -13.7 64.1 79 79 A D T 45S+ 0 0 163 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.911 115.6 39.1 -64.5 -44.5 193.9 -14.5 63.6 80 80 A Q T 45S- 0 0 48 -3,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.552 110.8-125.5 -83.0 -4.6 192.7 -10.9 63.6 81 81 A D T <5 + 0 0 13 -4,-1.3 -25,-2.5 1,-0.2 -24,-0.4 0.789 64.2 134.3 64.1 37.7 195.9 -10.0 61.6 82 82 A L E < +FG 55 77A 0 -5,-2.0 -5,-2.9 -27,-0.3 2,-0.3 -0.793 29.4 169.1-119.4 154.2 196.9 -7.4 64.2 83 83 A V E -FG 54 76A 0 -29,-1.3 -29,-2.5 -2,-0.3 2,-0.3 -0.938 11.6-173.9-153.9 147.9 200.1 -6.4 66.0 84 84 A G E -FG 53 75A 0 -9,-2.1 -10,-3.2 -2,-0.3 -9,-1.7 -0.990 10.9-169.2-151.6 143.8 200.7 -3.3 68.1 85 85 A W E -F 52 0A 0 -33,-1.8 -33,-2.7 -2,-0.3 -12,-0.1 -0.802 50.9 -79.9-122.4 162.9 203.7 -1.6 69.9 86 86 A P E -F 51 0A 61 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.469 66.7 -93.8 -63.4 142.8 203.4 1.3 72.3 87 87 A A - 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