==== 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 VIRAL PROTEIN COMPLEX 21-AUG-97 1JXP . COMPND 2 MOLECULE: NS3 SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS (ISOLATE BK); . AUTHOR Y.YAN,S.MUNSHI,Z.CHEN . 378 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15673.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 37.8 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 . 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 . 43 11.4 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 7.1 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 2 1 1 0 0 2 0 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 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 3 7 1 12 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 1 3 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 3 A I 0 0 106 0, 0.0 2,-0.2 0, 0.0 110,-0.1 0.000 360.0 360.0 360.0 48.6 37.7 52.4 18.4 2 4 A T - 0 0 102 108,-0.1 188,-0.5 103,-0.0 2,-0.3 -0.623 360.0-169.9-106.6 173.9 34.6 53.3 16.3 3 5 A A E -A 189 0A 8 106,-0.4 2,-0.3 -2,-0.2 186,-0.2 -0.937 3.6-160.7-163.9 143.9 31.1 53.5 17.7 4 6 A Y E -A 188 0A 140 184,-1.0 184,-1.1 -2,-0.3 105,-0.2 -0.987 19.1-119.5-135.9 144.3 27.7 54.0 16.0 5 7 A S E -A 187 0A 61 103,-0.5 2,-0.3 -2,-0.3 182,-0.2 -0.262 25.2-175.1 -73.9 166.6 24.3 55.1 17.3 6 8 A Q E -A 186 0A 76 180,-0.7 180,-2.5 -2,-0.0 2,-0.4 -0.813 14.8-144.7-164.4 120.7 21.2 52.9 17.1 7 9 A Q E +A 185 0A 89 -2,-0.3 178,-0.3 178,-0.2 3,-0.1 -0.764 17.0 177.2 -91.9 144.9 17.7 53.9 18.1 8 10 A T + 0 0 34 176,-2.1 2,-0.3 -2,-0.4 177,-0.2 0.455 65.8 23.4-121.8 -5.3 15.5 51.3 19.7 9 11 A R - 0 0 41 175,-1.3 -1,-0.3 4,-0.0 2,-0.2 -0.999 60.8-139.3-161.6 152.7 12.5 53.4 20.3 10 12 A G >> - 0 0 37 -2,-0.3 4,-1.9 -3,-0.1 3,-0.9 -0.471 49.5 -82.6-103.7-175.6 10.6 56.5 19.2 11 13 A L H 3> S+ 0 0 47 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.897 130.0 54.3 -52.9 -47.9 8.8 59.1 21.4 12 14 A L H 3> S+ 0 0 85 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.796 109.3 52.6 -54.0 -35.9 5.6 57.0 21.7 13 15 A G H <> S+ 0 0 17 -3,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.953 108.9 45.0 -67.5 -52.6 8.0 54.4 23.0 14 16 A C H X S+ 0 0 9 -4,-1.9 4,-1.8 1,-0.2 5,-0.3 0.973 115.6 51.7 -55.7 -51.4 9.7 56.6 25.7 15 17 A I H X S+ 0 0 53 -4,-3.2 4,-1.4 1,-0.2 3,-0.4 0.880 114.4 37.3 -51.8 -55.8 6.2 57.8 26.7 16 18 A I H X S+ 0 0 84 -4,-2.2 4,-2.2 1,-0.2 6,-0.3 0.847 119.0 50.8 -68.0 -34.4 4.5 54.4 27.2 17 19 A T H < S+ 0 0 11 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.680 109.2 49.7 -79.0 -15.6 7.7 52.9 28.7 18 20 A S H < S+ 0 0 19 -4,-1.8 162,-1.9 -3,-0.4 -1,-0.2 0.754 114.2 47.0 -90.0 -25.8 8.1 55.7 31.2 19 21 A L H < S+ 0 0 132 -4,-1.4 -2,-0.2 -5,-0.3 -3,-0.1 0.924 120.2 34.7 -77.8 -51.8 4.5 55.3 32.2 20 22 A T S < S- 0 0 81 -4,-2.2 -1,-0.2 2,-0.1 -3,-0.2 0.485 93.7-143.3 -80.7 -8.4 4.4 51.6 32.7 21 23 A G + 0 0 2 -5,-0.2 43,-1.7 1,-0.2 2,-0.5 0.455 61.1 124.3 60.0 -5.9 7.9 51.5 33.9 22 24 A R B -h 64 0B 129 -6,-0.3 2,-0.6 41,-0.3 -1,-0.2 -0.794 38.8-176.6 -98.2 125.7 8.3 48.2 31.9 23 25 A D + 0 0 7 41,-2.3 44,-0.1 -2,-0.5 43,-0.1 -0.856 12.0 176.8-121.6 98.7 11.0 47.7 29.3 24 26 A K + 0 0 179 -2,-0.6 2,-0.3 42,-0.1 -1,-0.1 0.503 46.3 125.1 -76.8 -0.8 10.9 44.4 27.4 25 27 A N - 0 0 44 1,-0.1 -2,-0.1 158,-0.1 158,-0.1 -0.419 67.1-114.7 -72.5 130.8 13.8 45.6 25.3 26 28 A Q - 0 0 109 -2,-0.3 2,-0.6 1,-0.1 -1,-0.1 -0.260 26.9-132.3 -59.0 130.8 17.0 43.7 25.0 27 29 A V + 0 0 22 61,-0.7 2,-0.3 60,-0.1 63,-0.2 -0.845 39.3 156.7 -92.9 124.4 20.0 45.5 26.5 28 30 A E + 0 0 82 -2,-0.6 2,-0.5 61,-0.1 159,-0.2 -0.981 36.2 35.3-145.0 151.5 22.9 45.5 24.2 29 31 A G S S- 0 0 1 -2,-0.3 3,-0.1 157,-0.1 159,-0.1 -0.917 76.9-105.6 116.3-130.1 26.0 47.7 23.8 30 32 A E S S+ 0 0 28 1,-0.6 15,-1.8 -2,-0.5 2,-0.4 0.027 101.4 56.0-166.0 -60.4 27.8 49.3 26.7 31 33 A V E S-BC 44 187A 0 156,-0.7 156,-2.3 13,-0.2 -1,-0.6 -0.734 73.1-162.4 -91.1 131.3 26.7 52.9 26.4 32 34 A Q E -BC 43 186A 5 11,-3.2 11,-2.1 -2,-0.4 2,-0.6 -0.910 17.1-134.3-117.3 145.9 22.9 53.5 26.4 33 35 A V E -BC 42 185A 13 152,-3.2 151,-2.4 -2,-0.4 152,-1.3 -0.865 35.8-178.2 -99.1 124.1 21.1 56.5 25.2 34 36 A V E -BC 41 183A 2 7,-3.0 7,-2.4 -2,-0.6 2,-0.3 -0.901 10.2-166.1-126.0 162.6 18.5 57.3 27.9 35 37 A S E -BC 40 182A 6 147,-2.4 147,-2.5 -2,-0.3 5,-0.2 -0.976 13.1-170.5-150.5 150.2 15.8 59.8 28.3 36 38 A T - 0 0 7 3,-2.3 3,-0.2 -2,-0.3 145,-0.1 -0.540 54.6 -86.5-117.0-167.2 13.4 61.3 30.8 37 39 A A S S+ 0 0 97 -2,-0.2 3,-0.1 1,-0.2 144,-0.0 0.548 123.6 35.5 -85.7 -1.8 10.5 63.7 29.8 38 40 A T S S+ 0 0 89 1,-0.3 2,-0.3 18,-0.1 -1,-0.2 0.403 122.9 2.9-131.6 0.8 12.7 66.8 29.9 39 41 A Q - 0 0 79 -3,-0.2 -3,-2.3 17,-0.1 2,-0.3 -0.960 57.0-136.4-172.5 170.6 16.2 65.9 28.7 40 42 A S E +B 35 0A 12 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.955 29.5 144.1-139.6 155.5 18.3 63.1 27.2 41 43 A F E -B 34 0A 3 -7,-2.4 -7,-3.0 -2,-0.3 2,-0.2 -0.894 40.6 -81.3-168.1-167.3 21.8 61.8 27.9 42 44 A L E -B 33 0A 0 95,-2.2 11,-0.5 -2,-0.3 2,-0.3 -0.626 20.9-155.1-114.4 172.3 23.8 58.6 28.2 43 45 A A E -B 32 0A 3 -11,-2.1 -11,-3.2 -2,-0.2 2,-0.5 -0.989 9.1-151.1-147.1 133.3 24.4 55.8 30.6 44 46 A T E -BD 31 51A 1 7,-1.7 7,-2.8 94,-0.5 2,-0.8 -0.923 12.8-138.8-111.2 131.4 27.5 53.6 30.8 45 47 A C E + D 0 50A 2 -15,-1.8 47,-2.6 -2,-0.5 2,-0.4 -0.783 31.5 171.8 -90.9 105.4 27.1 50.1 32.1 46 48 A V E > -eD 92 49A 0 3,-2.6 3,-1.6 -2,-0.8 47,-0.1 -0.950 59.3 -10.0-123.3 132.2 30.2 49.2 34.3 47 49 A N T 3 S- 0 0 62 45,-1.4 -1,-0.2 -2,-0.4 3,-0.1 0.865 129.2 -51.8 57.1 39.1 30.9 46.2 36.6 48 50 A G T 3 S+ 0 0 23 1,-0.2 37,-2.3 -3,-0.2 2,-0.4 0.531 121.2 103.5 76.3 7.8 27.3 45.0 36.2 49 51 A V E < -DF 46 84A 1 -3,-1.6 -3,-2.6 35,-0.2 2,-0.8 -0.972 69.5-128.6-126.6 137.6 25.9 48.4 37.2 50 52 A C E -DF 45 83A 6 33,-2.8 33,-1.2 -2,-0.4 2,-0.3 -0.735 30.3-164.5 -84.8 108.3 24.3 51.2 35.0 51 53 A W E +DF 44 82A 4 -7,-2.8 -7,-1.7 -2,-0.8 2,-0.3 -0.653 18.7 149.0 -95.4 143.1 25.9 54.5 35.8 52 54 A T E - F 0 81A 0 29,-2.3 29,-2.6 -2,-0.3 2,-0.2 -0.973 48.2 -73.6-160.6 170.2 24.6 58.0 34.8 53 55 A V E > - F 0 80A 1 -11,-0.5 4,-2.8 -2,-0.3 27,-0.3 -0.494 24.3-145.2 -74.8 139.5 24.5 61.6 35.9 54 56 A Y H > S+ 0 0 61 25,-1.3 4,-1.5 1,-0.2 -1,-0.2 0.793 101.2 64.2 -70.8 -25.7 22.3 62.5 38.8 55 57 A H H 4 S+ 0 0 79 24,-0.4 -1,-0.2 2,-0.2 25,-0.1 0.883 113.2 30.7 -66.7 -32.3 21.7 65.8 37.0 56 58 A G H 4 S+ 0 0 6 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.903 132.4 34.0 -88.6 -46.8 20.0 64.0 34.1 57 59 A A H >< S+ 0 0 3 -4,-2.8 3,-1.2 1,-0.1 -3,-0.2 0.915 75.5 177.4 -74.5 -49.8 18.5 61.1 36.2 58 60 A G T 3< S- 0 0 18 -4,-1.5 -1,-0.1 -5,-0.3 -2,-0.1 -0.408 71.4 -36.1 71.4-152.2 17.7 62.5 39.6 59 61 A S T 3 S+ 0 0 96 -2,-0.1 12,-0.4 15,-0.0 -1,-0.2 0.365 100.6 138.5 -86.1 8.0 16.0 59.9 41.8 60 62 A K < - 0 0 70 -3,-1.2 2,-0.1 1,-0.1 120,-0.1 -0.026 51.4-118.4 -58.5 157.2 14.2 58.3 38.9 61 63 A T - 0 0 39 9,-0.1 120,-2.8 118,-0.1 2,-0.5 -0.421 21.0-124.3 -88.2 161.5 13.6 54.6 38.2 62 64 A L E -jI 181 69B 5 7,-1.5 7,-3.0 118,-0.2 120,-0.2 -0.946 27.5-115.5-111.3 127.0 14.9 52.8 35.1 63 65 A A E - I 0 68B 4 118,-2.5 -41,-0.3 -2,-0.5 120,-0.2 -0.398 46.9-172.2 -58.5 135.2 12.2 51.0 33.1 64 66 A G E > -hI 22 67B 1 -43,-1.7 -41,-2.3 3,-0.6 3,-1.1 -0.848 39.6 -96.3-130.3 175.7 13.2 47.3 33.3 65 67 A P T 3 S+ 0 0 66 0, 0.0 -43,-0.1 0, 0.0 -2,-0.0 0.749 125.8 27.2 -61.3 -24.2 12.3 43.8 31.9 66 68 A K T 3 S- 0 0 184 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 0.304 133.4 -61.3-120.9 9.9 10.0 43.1 34.9 67 69 A G E < S-I 64 0B 16 -3,-1.1 -3,-0.6 -46,-0.3 -1,-0.5 -0.836 85.7 -25.6 135.3-174.8 8.9 46.6 35.9 68 70 A P E -I 63 0B 71 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.506 57.9-139.1 -75.7 135.7 10.7 49.8 37.1 69 71 A I E -I 62 0B 39 -7,-3.0 -7,-1.5 -2,-0.2 2,-0.2 -0.714 9.4-132.8 -94.0 137.5 14.1 49.5 38.9 70 72 A T - 0 0 110 -2,-0.4 14,-0.5 -9,-0.2 -9,-0.1 -0.610 34.0-100.1 -87.2 144.5 15.1 51.5 42.0 71 73 A Q - 0 0 19 -12,-0.4 12,-0.3 -2,-0.2 3,-0.1 -0.409 30.8-166.8 -59.7 136.9 18.5 53.2 42.0 72 74 A M S S+ 0 0 86 10,-2.1 2,-0.3 1,-0.2 11,-0.2 0.592 75.3 34.9-102.3 -13.9 20.7 51.0 44.0 73 75 A Y E +G 82 0A 55 9,-1.9 9,-2.0 -3,-0.0 2,-0.3 -0.981 65.9 168.7-138.5 140.5 23.5 53.6 44.3 74 76 A T E +G 81 0A 69 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.903 12.0 174.1-156.9 130.2 23.1 57.4 44.5 75 77 A N E > -G 80 0A 52 5,-2.1 5,-1.5 -2,-0.3 3,-0.3 -0.762 6.5-174.3-141.2 89.6 25.5 60.2 45.2 76 78 A V T > 5S+ 0 0 88 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 0.751 83.3 50.3 -54.7 -30.9 23.9 63.6 44.8 77 79 A D T 3 5S+ 0 0 159 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.885 112.1 42.9 -80.7 -40.6 27.2 65.4 45.4 78 80 A Q T 3 5S- 0 0 49 -3,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.138 109.7-126.9 -89.7 21.0 29.5 63.6 43.0 79 81 A D T < 5 + 0 0 26 -3,-0.5 -25,-1.3 1,-0.1 -24,-0.4 0.703 67.0 119.0 36.2 47.7 26.5 63.7 40.5 80 82 A L E < +FG 53 75A 3 -5,-1.5 -5,-2.1 -27,-0.3 2,-0.3 -0.985 33.5 173.5-139.9 140.9 26.4 60.0 39.7 81 83 A V E -FG 52 74A 0 -29,-2.6 -29,-2.3 -2,-0.4 2,-0.3 -0.959 8.2-164.1-141.5 159.1 23.7 57.3 40.2 82 84 A G E -FG 51 73A 0 -9,-2.0 -10,-2.1 -2,-0.3 -9,-1.9 -0.993 12.4-156.3-149.5 149.8 23.3 53.7 39.2 83 85 A W E -F 50 0A 2 -33,-1.2 -33,-2.8 -2,-0.3 -12,-0.2 -0.932 47.0 -94.2-118.4 143.0 20.7 50.9 38.9 84 86 A Q E -F 49 0A 99 -14,-0.5 -35,-0.2 -2,-0.3 -36,-0.1 -0.377 54.6-105.0 -54.6 134.6 21.7 47.3 39.1 85 87 A A - 0 0 10 -37,-2.3 4,-0.1 -39,-0.1 3,-0.1 -0.537 40.0-106.2 -66.6 130.9 22.2 46.4 35.4 86 88 A P - 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -59,-0.1 -0.366 48.2 -86.3 -58.5 137.4 19.2 44.3 34.3 87 89 A P S S+ 0 0 128 0, 0.0 -60,-0.1 0, 0.0 -3,-0.0 -0.242 117.9 33.4 -49.7 117.8 20.2 40.6 33.8 88 90 A G S S+ 0 0 66 1,-0.3 -61,-0.7 -3,-0.1 2,-0.4 0.869 85.6 129.0 97.1 50.6 21.5 40.3 30.3 89 91 A A - 0 0 22 -4,-0.1 -1,-0.3 -63,-0.1 -61,-0.1 -0.997 57.6-118.3-136.3 130.4 23.2 43.7 29.8 90 92 A R - 0 0 114 -2,-0.4 2,-0.4 -63,-0.2 -45,-0.1 -0.372 30.0-161.2 -69.2 148.4 26.8 44.2 28.6 91 93 A S - 0 0 54 -47,-0.1 -45,-0.3 -45,-0.0 -61,-0.1 -0.993 14.9-122.3-140.2 133.4 29.3 45.9 31.0 92 94 A L B -e 46 0A 15 -47,-2.6 -45,-1.4 -2,-0.4 -44,-0.2 -0.320 24.1-126.8 -65.2 149.6 32.6 47.6 30.5 93 95 A T - 0 0 87 53,-0.2 55,-1.7 -47,-0.1 -1,-0.1 -0.864 33.1-107.1-101.9 133.5 35.7 46.5 32.3 94 96 A P B -k 148 0C 30 0, 0.0 55,-0.2 0, 0.0 -1,-0.1 0.124 23.9-141.8 -50.2 166.1 37.7 49.2 34.3 95 97 A C + 0 0 21 53,-1.1 54,-0.1 52,-0.1 53,-0.1 0.923 33.8 155.1 -97.1 -86.8 41.0 50.7 33.3 96 98 A T + 0 0 111 52,-0.2 53,-0.0 1,-0.1 52,-0.0 0.922 38.7 119.2 43.5 76.6 43.7 51.5 35.8 97 99 A C S S- 0 0 74 2,-0.1 2,-0.3 0, 0.0 -1,-0.1 0.058 81.6-114.9-148.8 16.4 46.7 51.2 33.3 98 100 A G + 0 0 72 1,-0.2 -2,-0.0 2,-0.1 -3,-0.0 0.180 59.5 154.6 67.4 -15.6 47.9 54.8 33.6 99 101 A S - 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