==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-MAY-13 4KTC . COMPND 2 MOLECULE: SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS (ISOLATE JAPANESE); . AUTHOR H.ZHANG,J.BALLARD,G.P.A.VIGERS,B.J.BRANDHUBER . 380 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16567.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 38.4 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 . 8 2.1 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 . 2 0.5 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 . 34 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 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 0 PARALLEL BRIDGES PER LADDER . 1 2 9 0 10 2 0 2 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 61 0, 0.0 2,-2.6 0, 0.0 146,-0.1 0.000 360.0 360.0 360.0 104.6 27.2 32.9 92.9 2 2 A P + 0 0 110 0, 0.0 2,-0.5 0, 0.0 0, 0.0 -0.334 360.0 155.4 -78.5 61.6 28.7 31.5 89.6 3 3 A I + 0 0 19 -2,-2.6 2,-0.3 110,-0.1 186,-0.2 -0.812 12.9 170.3 -90.9 123.0 31.8 33.7 89.8 4 4 A T E -A 188 0A 83 184,-2.9 184,-2.1 -2,-0.5 2,-0.3 -0.838 15.4-152.9-125.7 166.2 34.8 32.3 87.9 5 5 A A E -A 187 0A 19 106,-0.7 2,-0.4 -2,-0.3 182,-0.2 -0.965 5.4-163.0-140.7 154.4 38.2 33.7 87.1 6 6 A Y E -A 186 0A 161 180,-2.2 180,-3.1 -2,-0.3 2,-0.4 -0.972 15.0-141.9-143.0 126.6 40.9 33.3 84.4 7 7 A S E -A 185 0A 54 -2,-0.4 2,-0.5 178,-0.2 178,-0.2 -0.717 14.3-172.1 -93.1 133.5 44.5 34.4 84.6 8 8 A Q E -A 184 0A 82 176,-2.9 176,-2.3 -2,-0.4 2,-0.3 -0.963 15.2-144.7-127.5 116.8 46.3 35.9 81.6 9 9 A Q E +A 183 0A 149 -2,-0.5 174,-0.3 174,-0.3 3,-0.1 -0.612 17.2 179.0 -73.9 129.6 50.0 36.6 81.8 10 10 A T + 0 0 38 172,-2.2 2,-0.3 -2,-0.3 173,-0.2 0.377 62.9 36.3-109.9 -0.9 51.0 39.7 79.8 11 11 A R - 0 0 19 171,-1.6 -1,-0.2 16,-0.0 2,-0.1 -0.996 62.3-140.4-154.4 145.8 54.7 39.7 80.4 12 12 A G > - 0 0 41 -2,-0.3 4,-0.7 -3,-0.1 -2,-0.1 -0.217 42.2 -97.3 -86.2-173.1 57.8 37.4 80.9 13 13 A L H > S+ 0 0 114 2,-0.2 4,-3.3 3,-0.2 5,-0.2 0.885 121.2 52.0 -77.6 -41.4 60.6 38.0 83.4 14 14 A L H > S+ 0 0 129 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.938 112.5 47.1 -59.3 -46.9 63.0 39.7 81.1 15 15 A G H > S+ 0 0 26 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.760 112.8 51.7 -64.4 -26.4 60.3 42.1 80.1 16 16 A C H X S+ 0 0 3 -4,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.919 108.4 47.5 -77.5 -45.1 59.5 42.5 83.8 17 17 A I H X S+ 0 0 72 -4,-3.3 4,-2.2 2,-0.2 -2,-0.2 0.921 116.2 47.2 -57.7 -42.0 63.1 43.4 84.8 18 18 A I H X S+ 0 0 91 -4,-2.3 4,-1.9 -5,-0.2 6,-0.2 0.925 113.4 44.9 -67.7 -46.3 63.3 45.9 81.9 19 19 A T H X S+ 0 0 7 -4,-1.9 4,-2.0 1,-0.2 5,-0.2 0.773 113.0 54.4 -68.9 -27.4 59.9 47.6 82.6 20 20 A S H < S+ 0 0 10 -4,-2.0 158,-2.4 2,-0.2 -2,-0.2 0.929 108.9 45.8 -70.6 -48.0 60.9 47.7 86.3 21 21 A L H < S+ 0 0 138 -4,-2.2 -2,-0.2 156,-0.2 -1,-0.2 0.871 121.1 38.7 -61.0 -40.2 64.2 49.4 85.7 22 22 A T H < S- 0 0 84 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.914 90.0-141.1 -80.2 -45.2 62.6 52.0 83.3 23 23 A G < + 0 0 1 -4,-2.0 43,-1.7 1,-0.2 2,-0.6 0.481 65.1 117.6 89.6 7.1 59.3 52.7 85.0 24 24 A R B -h 66 0B 138 41,-0.2 2,-0.6 -5,-0.2 -1,-0.2 -0.929 49.3-161.1-117.7 117.7 57.7 52.8 81.6 25 25 A D - 0 0 7 41,-2.5 44,-0.1 -2,-0.6 39,-0.0 -0.864 10.3-176.4-103.0 118.6 55.0 50.3 80.6 26 26 A K + 0 0 174 -2,-0.6 -1,-0.2 2,-0.1 40,-0.0 0.800 55.2 99.5 -77.8 -31.3 54.4 49.9 76.9 27 27 A N S S- 0 0 50 1,-0.1 2,-0.6 154,-0.1 -2,-0.1 -0.040 77.4-114.9 -63.5 156.2 51.5 47.4 77.4 28 28 A Q - 0 0 132 62,-0.0 2,-0.4 39,-0.0 -1,-0.1 -0.837 32.0-135.7 -91.0 120.9 47.8 48.1 77.3 29 29 A V + 0 0 9 -2,-0.6 2,-0.3 60,-0.6 155,-0.0 -0.638 30.9 167.9 -81.9 130.7 46.2 47.5 80.7 30 30 A D + 0 0 77 -2,-0.4 61,-0.2 61,-0.1 60,-0.0 -0.895 32.1 36.3-131.3 165.3 42.9 45.7 80.8 31 31 A G S S- 0 0 2 59,-0.3 61,-0.7 -2,-0.3 155,-0.1 -0.015 72.9 -98.2 86.1 174.2 40.8 44.1 83.6 32 32 A E S S+ 0 0 31 153,-0.5 15,-2.5 1,-0.2 2,-0.5 0.734 104.3 56.1-106.5 -34.4 40.0 44.8 87.2 33 33 A V E S-BC 46 185A 0 152,-0.9 152,-2.3 13,-0.2 2,-0.4 -0.921 72.4-161.3-100.8 125.3 42.5 42.5 89.0 34 34 A Q E -BC 45 184A 1 11,-2.1 11,-2.2 -2,-0.5 2,-0.7 -0.865 15.8-136.2-105.0 141.1 46.1 43.1 88.0 35 35 A V E -BC 44 183A 16 148,-2.5 147,-2.3 -2,-0.4 148,-1.2 -0.871 33.8-162.4 -91.6 117.8 48.9 40.6 88.6 36 36 A L E +BC 43 181A 0 7,-2.9 7,-1.5 -2,-0.7 2,-0.3 -0.639 13.8 179.7-103.7 160.0 51.9 42.6 90.0 37 37 A S E -BC 42 180A 15 143,-1.2 143,-3.2 -2,-0.2 2,-0.3 -0.923 24.4-162.8-158.9 133.2 55.5 42.0 90.3 38 38 A T E > -B 41 0A 2 3,-2.0 3,-0.6 -2,-0.3 141,-0.1 -0.600 60.0 -95.0 -84.4 167.6 58.7 43.6 91.5 39 39 A A T 3 S+ 0 0 44 -2,-0.3 -22,-0.1 139,-0.2 3,-0.1 0.781 124.1 39.3 -57.6 -19.8 61.5 41.6 89.9 40 40 A T T 3 S+ 0 0 126 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.535 118.9 26.7-114.9 -13.7 61.7 39.4 93.0 41 41 A Q E < -B 38 0A 94 -3,-0.6 -3,-2.0 17,-0.1 2,-0.4 -0.990 61.0-148.0-150.4 157.4 58.2 38.8 94.3 42 42 A S E +B 37 0A 36 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.976 25.7 144.2-135.1 140.7 54.7 38.7 92.9 43 43 A F E -B 36 0A 6 -7,-1.5 -7,-2.9 -2,-0.4 2,-0.2 -0.800 39.1 -88.7-157.1-171.8 51.2 39.6 94.2 44 44 A L E -B 35 0A 0 95,-3.1 11,-0.5 -9,-0.2 2,-0.3 -0.723 21.6-160.8-116.3 164.2 47.8 41.0 93.2 45 45 A A E -B 34 0A 0 -11,-2.2 -11,-2.1 -2,-0.2 2,-0.4 -0.976 6.1-153.7-135.5 151.7 46.2 44.4 92.9 46 46 A T E -BD 33 53A 0 7,-2.6 7,-2.3 -2,-0.3 2,-0.6 -0.989 12.2-141.0-128.3 124.5 42.5 45.5 92.6 47 47 A C E + D 0 52A 0 -15,-2.5 47,-2.8 -2,-0.4 2,-0.4 -0.726 28.8 168.7 -83.3 119.0 41.3 48.7 90.9 48 48 A V E > -eD 94 51A 5 3,-2.3 3,-1.3 -2,-0.6 47,-0.1 -0.982 63.5 -18.4-135.0 123.9 38.5 50.3 92.9 49 49 A N T 3 S- 0 0 114 45,-0.7 -1,-0.1 -2,-0.4 3,-0.1 0.893 129.7 -39.0 48.0 56.0 37.1 53.8 92.2 50 50 A G T 3 S+ 0 0 42 1,-0.2 37,-3.4 41,-0.1 2,-0.4 0.187 118.1 97.1 93.4 -15.7 40.1 55.2 90.2 51 51 A V E < -DF 48 86A 12 -3,-1.3 -3,-2.3 35,-0.3 2,-0.9 -0.883 66.3-137.8-118.1 138.2 42.9 53.6 92.2 52 52 A C E -DF 47 85A 0 33,-3.6 33,-1.4 -2,-0.4 2,-0.3 -0.827 35.6-161.7 -85.7 102.7 45.0 50.5 91.7 53 53 A W E +DF 46 84A 11 -7,-2.3 -7,-2.6 -2,-0.9 2,-0.2 -0.727 21.7 145.2 -98.7 138.1 45.1 49.1 95.3 54 54 A T E - F 0 83A 0 29,-2.5 29,-2.7 -2,-0.3 2,-0.3 -0.882 47.1 -69.6-152.2-178.8 47.6 46.5 96.8 55 55 A V E >> - F 0 82A 0 -11,-0.5 4,-3.0 -2,-0.2 3,-0.7 -0.598 24.6-141.4 -84.7 140.9 49.5 45.6 99.9 56 56 A Y H 3> S+ 0 0 75 25,-1.7 4,-3.0 -2,-0.3 -1,-0.1 0.913 103.3 61.3 -60.0 -45.8 52.4 47.6 101.4 57 57 A H H 34 S+ 0 0 101 24,-0.2 -1,-0.2 1,-0.2 25,-0.1 0.685 116.4 36.0 -59.6 -15.4 54.3 44.4 102.4 58 58 A G H <4 S+ 0 0 5 -3,-0.7 -2,-0.2 23,-0.2 -1,-0.2 0.859 129.1 27.2 -94.6 -60.1 54.3 43.7 98.6 59 59 A A H >< S- 0 0 1 -4,-3.0 3,-1.8 1,-0.2 -3,-0.2 0.705 79.3-170.4 -78.3 -21.7 54.6 47.1 96.9 60 60 A G T 3< - 0 0 22 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.454 67.2 -47.6 56.3-134.9 56.5 49.0 99.6 61 61 A S T 3 S+ 0 0 90 -2,-0.1 12,-0.4 15,-0.1 -1,-0.2 0.152 99.7 140.9-108.2 13.6 56.6 52.7 98.6 62 62 A K < - 0 0 79 -3,-1.8 2,-0.1 1,-0.1 116,-0.1 -0.168 53.7-114.3 -59.2 148.2 57.7 51.7 95.0 63 63 A T - 0 0 37 114,-0.3 116,-2.9 9,-0.1 2,-0.5 -0.436 26.3-122.8 -72.6 154.1 56.3 53.5 92.0 64 64 A L E -jI 179 71B 0 7,-2.4 7,-3.4 114,-0.2 2,-0.2 -0.907 26.9-111.4-103.8 131.8 54.2 51.6 89.5 65 65 A A E - I 0 70B 0 114,-2.9 116,-0.3 -2,-0.5 -41,-0.2 -0.420 46.7-178.5 -63.1 125.3 55.3 51.4 85.8 66 66 A G E > -hI 24 69B 1 -43,-1.7 -41,-2.5 3,-1.0 3,-1.3 -0.724 41.4 -96.9-125.8 172.6 52.9 53.4 83.7 67 67 A P T 3 S+ 0 0 65 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.918 123.1 29.7 -56.6 -50.1 52.3 54.4 80.0 68 68 A K T 3 S- 0 0 175 1,-0.3 -44,-0.1 -44,-0.1 -42,-0.1 -0.443 132.4 -63.4-109.0 56.7 54.0 57.8 80.3 69 69 A G E < S-I 66 0B 16 -3,-1.3 -3,-1.0 -2,-0.3 -1,-0.3 -0.328 87.7 -17.3 101.0 179.8 56.6 56.9 83.0 70 70 A P E -I 65 0B 79 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.387 58.2-138.1 -59.5 131.0 56.6 55.8 86.7 71 71 A I E -I 64 0B 31 -7,-3.4 -7,-2.4 -2,-0.1 2,-0.1 -0.860 18.2-134.9 -94.0 122.4 53.4 56.4 88.6 72 72 A T - 0 0 111 -2,-0.6 2,-0.6 -9,-0.2 -9,-0.1 -0.460 27.9-100.2 -73.6 144.3 54.0 57.8 92.1 73 73 A Q - 0 0 24 -12,-0.4 12,-0.2 1,-0.2 -1,-0.1 -0.569 35.0-175.0 -63.7 112.1 52.0 56.3 95.0 74 74 A M S S+ 0 0 111 10,-0.7 2,-0.4 -2,-0.6 -1,-0.2 0.808 73.5 40.2 -75.8 -30.2 49.2 58.7 95.7 75 75 A Y E +G 84 0A 83 9,-1.8 9,-2.2 -3,-0.1 2,-0.3 -0.966 59.6 165.1-127.0 130.6 48.1 56.7 98.7 76 76 A T E +G 83 0A 63 -2,-0.4 2,-0.4 7,-0.2 7,-0.2 -0.922 3.1 171.1-144.4 120.1 50.2 54.9 101.3 77 77 A N E >>> +G 82 0A 40 5,-3.1 5,-2.3 -2,-0.3 3,-1.1 -0.808 1.7 175.1-128.5 88.3 48.7 53.7 104.6 78 78 A V G >45S+ 0 0 78 -2,-0.4 3,-0.6 1,-0.3 -1,-0.1 0.817 79.4 64.4 -63.8 -32.7 51.4 51.6 106.3 79 79 A D G 345S+ 0 0 88 1,-0.2 -1,-0.3 -3,-0.1 160,-0.1 0.781 113.8 33.4 -55.2 -33.0 49.1 51.2 109.4 80 80 A Q G <45S- 0 0 49 -3,-1.1 -1,-0.2 2,-0.2 -2,-0.2 0.415 108.5-120.8-106.6 -2.1 46.7 49.3 107.2 81 81 A D T <<5S+ 0 0 29 -4,-0.6 -25,-1.7 -3,-0.6 2,-0.4 0.821 71.2 133.5 61.1 33.6 49.3 47.6 104.9 82 82 A L E < +FG 55 77A 0 -5,-2.3 -5,-3.1 -27,-0.3 2,-0.3 -0.920 31.3 173.3-119.3 136.8 47.6 49.4 102.0 83 83 A V E -FG 54 76A 0 -29,-2.7 -29,-2.5 -2,-0.4 2,-0.3 -0.955 8.0-169.6-130.7 158.2 49.0 51.3 99.0 84 84 A G E -FG 53 75A 0 -9,-2.2 -9,-1.8 -2,-0.3 -10,-0.7 -0.994 9.9-165.2-143.5 149.6 47.3 52.8 95.9 85 85 A W E -F 52 0A 0 -33,-1.4 -33,-3.6 -2,-0.3 2,-0.2 -0.961 43.9 -95.1-122.1 147.4 48.3 54.3 92.6 86 86 A P E -F 51 0A 56 0, 0.0 -35,-0.3 0, 0.0 -36,-0.1 -0.489 57.8-103.5 -56.5 128.2 45.9 56.2 90.3 87 87 A A - 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