==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-SEP-10 3OYP . COMPND 2 MOLECULE: SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS (ISOLATE JAPANESE); . AUTHOR M.HAGEL,D.NIU,T.ST. MARTIN,M.P.SHEETS,L.QIAO,H.BERNARD,R.M.K . 375 6 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16683.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 38.7 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 . 10 2.7 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 . 30 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 4 0 0 0 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 . 0 5 5 3 11 0 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 2 2 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 2 A P 0 0 134 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -13.7 -14.8 -43.3 -3.4 2 3 A I + 0 0 17 110,-0.1 2,-0.3 141,-0.0 110,-0.1 -0.977 360.0 174.9-114.8 131.3 -12.6 -40.4 -2.5 3 4 A T - 0 0 79 360,-3.5 360,-2.0 -2,-0.4 2,-0.3 -0.972 7.5-175.2-138.7 150.8 -13.4 -37.0 -4.1 4 5 A A E -A 362 0A 20 106,-0.4 2,-0.3 -2,-0.3 358,-0.2 -0.997 8.2-168.6-147.6 144.7 -12.1 -33.4 -3.8 5 6 A Y E -A 361 0A 118 356,-1.7 356,-2.7 -2,-0.3 2,-0.3 -0.921 19.0-132.2-127.4 160.1 -12.8 -29.9 -5.1 6 7 A S E -A 360 0A 69 -2,-0.3 2,-0.3 354,-0.2 354,-0.2 -0.732 10.5-164.2-108.8 158.5 -10.7 -26.7 -4.8 7 8 A Q E -A 359 0A 84 352,-2.4 352,-2.4 -2,-0.3 2,-0.1 -0.941 16.2-140.0-142.5 119.6 -11.5 -23.2 -3.8 8 9 A Q E +A 358 0A 157 -2,-0.3 350,-0.3 350,-0.2 3,-0.1 -0.467 19.9 176.8 -76.9 149.7 -9.2 -20.2 -4.6 9 10 A T + 0 0 40 348,-2.1 2,-0.3 1,-0.3 349,-0.2 0.520 60.3 20.4-128.4 -18.0 -8.7 -17.5 -1.9 10 11 A R - 0 0 47 347,-1.4 -1,-0.3 16,-0.0 2,-0.2 -0.955 54.8-148.0-146.4 165.8 -6.2 -15.1 -3.4 11 12 A G > - 0 0 44 -2,-0.3 4,-2.0 -3,-0.1 5,-0.1 -0.474 50.8 -75.3-115.8-164.9 -4.6 -13.8 -6.7 12 13 A L H > S+ 0 0 140 2,-0.2 4,-2.5 -2,-0.2 5,-0.2 0.908 125.4 50.8 -62.9 -46.9 -1.1 -12.4 -7.4 13 14 A L H > S+ 0 0 126 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.971 115.1 41.6 -60.8 -56.2 -1.5 -9.0 -5.8 14 15 A G H > S+ 0 0 21 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.877 113.5 55.9 -54.9 -40.6 -2.8 -10.3 -2.5 15 16 A C H X S+ 0 0 5 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.903 109.9 43.4 -60.9 -44.9 -0.3 -13.1 -2.6 16 17 A I H X S+ 0 0 91 -4,-2.5 4,-1.2 2,-0.2 -1,-0.2 0.898 114.8 49.7 -68.8 -43.1 2.7 -10.7 -2.9 17 18 A I H >X S+ 0 0 84 -4,-2.4 4,-2.2 -5,-0.2 3,-0.7 0.948 109.5 51.4 -59.5 -50.3 1.4 -8.4 -0.3 18 19 A T H 3X>S+ 0 0 4 -4,-2.8 4,-1.3 1,-0.2 5,-0.6 0.793 103.8 58.9 -60.4 -32.1 0.8 -11.2 2.2 19 20 A S H 3<5S+ 0 0 19 -4,-1.4 334,-2.3 2,-0.2 -1,-0.2 0.864 111.8 39.7 -64.0 -38.8 4.4 -12.5 1.7 20 21 A L H <<5S+ 0 0 146 -4,-1.2 -2,-0.2 -3,-0.7 -1,-0.2 0.837 121.1 42.4 -80.4 -36.6 5.8 -9.2 2.9 21 22 A T H <5S- 0 0 82 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.541 91.7-147.9 -86.9 -10.5 3.3 -8.5 5.6 22 23 A G T <5 + 0 0 4 -4,-1.3 43,-1.1 -5,-0.2 2,-0.4 0.744 60.4 116.7 49.8 30.6 3.4 -12.2 6.8 23 24 A R B < -g 65 0B 89 -5,-0.6 2,-0.8 41,-0.3 -1,-0.1 -0.869 42.5-176.2-139.2 97.8 -0.3 -11.9 7.8 24 25 A D + 0 0 4 41,-0.7 44,-0.1 -2,-0.4 43,-0.1 -0.852 6.0 174.1 -95.4 106.5 -3.0 -13.9 6.1 25 26 A K + 0 0 97 -2,-0.8 -1,-0.1 42,-0.1 3,-0.1 0.304 42.0 113.3 -97.3 7.5 -6.3 -12.8 7.6 26 27 A N S S- 0 0 63 1,-0.1 2,-0.1 39,-0.0 -2,-0.1 -0.363 80.7 -90.3 -69.8 157.5 -8.5 -14.9 5.2 27 28 A Q - 0 0 138 -2,-0.1 2,-0.4 -18,-0.1 -1,-0.1 -0.467 40.5-142.3 -63.8 137.9 -10.5 -17.8 6.6 28 29 A V + 0 0 11 60,-0.5 2,-0.3 -2,-0.1 331,-0.0 -0.856 34.2 145.6-101.6 143.5 -8.6 -21.1 6.6 29 30 A D + 0 0 35 -2,-0.4 61,-0.2 3,-0.1 331,-0.2 -0.966 23.8 58.0-164.0 164.1 -10.4 -24.3 5.8 30 31 A G S S- 0 0 0 59,-0.4 61,-2.3 -2,-0.3 331,-0.2 -0.102 72.6 -96.1 98.6 167.3 -9.9 -27.7 4.1 31 32 A E S S+ 0 0 24 329,-1.1 15,-2.3 1,-0.2 2,-0.4 0.796 107.8 42.4 -89.5 -36.2 -7.5 -30.7 4.5 32 33 A V E S-BC 45 360A 0 328,-1.8 328,-3.0 13,-0.2 2,-0.4 -0.950 73.7-151.4-117.2 133.3 -5.0 -29.6 1.9 33 34 A Q E -BC 44 359A 1 11,-2.1 11,-2.4 -2,-0.4 2,-0.8 -0.866 12.7-135.7-105.9 136.8 -3.7 -26.0 1.4 34 35 A V E -BC 43 358A 15 324,-3.5 323,-3.4 -2,-0.4 324,-0.8 -0.823 32.6-167.0 -89.9 108.1 -2.6 -24.5 -1.9 35 36 A L E -BC 42 356A 3 7,-2.6 7,-2.5 -2,-0.8 2,-0.3 -0.675 8.5-175.0-100.0 152.1 0.6 -22.7 -1.0 36 37 A S E -BC 41 355A 19 319,-2.5 319,-2.6 -2,-0.3 5,-0.2 -0.978 11.7-179.7-142.9 156.0 2.6 -20.1 -3.1 37 38 A T - 0 0 11 3,-2.4 317,-0.1 -2,-0.3 21,-0.1 -0.449 52.5 -84.1-124.6-157.9 5.8 -18.1 -3.0 38 39 A A S S+ 0 0 106 -2,-0.2 -1,-0.1 314,-0.1 -22,-0.0 0.944 125.1 27.6 -74.5 -57.1 7.2 -15.6 -5.6 39 40 A T S S+ 0 0 131 18,-0.1 2,-0.2 1,-0.1 18,-0.0 0.945 125.9 15.8 -70.3 -52.1 8.9 -18.3 -7.8 40 41 A Q - 0 0 97 17,-0.2 -3,-2.4 96,-0.0 2,-0.3 -0.777 53.3-146.3-135.1 166.8 6.7 -21.4 -7.2 41 42 A S E +B 36 0A 31 -2,-0.2 -5,-0.2 -5,-0.2 2,-0.2 -0.976 28.2 140.7-136.9 147.2 3.5 -22.9 -6.0 42 43 A F E -B 35 0A 6 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.3 -0.861 39.7 -77.2-166.6-172.0 2.6 -26.3 -4.3 43 44 A L E -B 34 0A 0 95,-3.2 11,-0.5 -2,-0.2 2,-0.3 -0.746 19.7-159.5-113.3 155.9 0.6 -28.0 -1.7 44 45 A A E -B 33 0A 0 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.958 11.1-151.3-123.3 150.8 0.5 -28.6 2.1 45 46 A T E -BD 32 52A 0 7,-2.9 7,-3.2 -2,-0.3 2,-0.7 -0.989 11.3-137.9-124.1 126.7 -1.3 -31.3 4.0 46 47 A C E + D 0 51A 0 -15,-2.3 47,-2.9 -2,-0.4 2,-0.4 -0.749 29.8 166.6 -86.5 115.2 -2.6 -31.0 7.5 47 48 A V B -h 93 0C 2 3,-2.4 3,-0.4 -2,-0.7 47,-0.2 -0.987 68.7 -14.2-129.8 122.8 -2.0 -34.0 9.7 48 49 A N S S- 0 0 106 45,-1.7 -1,-0.2 -2,-0.4 46,-0.1 0.952 130.7 -46.0 51.0 57.7 -2.4 -33.9 13.5 49 50 A G S S+ 0 0 42 44,-0.2 37,-1.9 1,-0.1 2,-0.4 0.686 117.9 106.3 66.1 22.5 -2.6 -30.1 13.8 50 51 A V E - E 0 85A 19 -3,-0.4 -3,-2.4 35,-0.3 2,-0.8 -0.978 64.6-138.9-137.6 123.5 0.4 -29.5 11.5 51 52 A C E -DE 46 84A 2 33,-2.0 33,-2.1 -2,-0.4 2,-0.4 -0.708 29.8-164.4 -73.7 110.3 0.6 -28.2 7.9 52 53 A W E +DE 45 83A 16 -7,-3.2 -7,-2.9 -2,-0.8 2,-0.2 -0.807 19.7 148.0 -99.0 140.1 3.2 -30.5 6.2 53 54 A T E - E 0 82A 0 29,-2.6 29,-2.5 -2,-0.4 2,-0.3 -0.860 45.7 -72.8-150.2-170.9 4.8 -29.6 2.9 54 55 A V >> - 0 0 0 -11,-0.5 4,-2.5 -2,-0.2 3,-1.0 -0.707 22.7-142.3 -97.1 143.3 8.1 -30.0 1.0 55 56 A Y H 3> S+ 0 0 70 25,-0.5 4,-2.6 -2,-0.3 -1,-0.1 0.853 98.0 68.7 -67.7 -34.6 11.3 -28.1 1.7 56 57 A H H 34 S+ 0 0 85 24,-0.2 -1,-0.2 1,-0.2 25,-0.0 0.538 115.9 26.0 -68.4 -5.9 12.1 -27.8 -2.1 57 58 A G H <4 S+ 0 0 8 -3,-1.0 -2,-0.2 2,-0.1 -17,-0.2 0.651 131.5 35.6-114.2 -46.3 9.1 -25.4 -2.4 58 59 A A H >< S- 0 0 0 -4,-2.5 3,-1.6 1,-0.2 -3,-0.2 0.767 81.6-175.4 -81.4 -29.2 8.7 -23.9 1.1 59 60 A G T 3< - 0 0 18 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.1 -0.433 64.1 -44.5 64.8-139.3 12.4 -23.7 2.0 60 61 A S T 3 S+ 0 0 90 -2,-0.1 12,-0.3 15,-0.1 -1,-0.2 0.100 100.5 134.1-107.7 21.0 12.8 -22.5 5.6 61 62 A K < - 0 0 86 -3,-1.6 292,-0.1 1,-0.1 2,-0.1 -0.179 56.4-112.1 -72.1 160.4 10.3 -19.7 5.2 62 63 A T - 0 0 40 290,-0.2 292,-2.8 9,-0.1 2,-0.5 -0.385 27.7-118.0 -76.5 166.3 7.5 -18.8 7.6 63 64 A L E -Ij 70 354D 1 7,-2.0 7,-2.4 290,-0.2 2,-0.4 -0.959 27.8-118.5-108.6 123.3 3.8 -19.3 6.8 64 65 A A E +I 69 0D 1 290,-2.7 292,-0.3 -2,-0.5 -41,-0.3 -0.482 47.3 173.6 -64.3 116.6 1.8 -16.1 6.7 65 66 A G B -g 23 0B 1 3,-1.2 -41,-0.7 -43,-1.1 3,-0.1 -0.621 45.1 -95.6-121.2 178.5 -0.9 -16.6 9.4 66 67 A P S S+ 0 0 31 0, 0.0 -41,-0.1 0, 0.0 -1,-0.1 0.947 124.0 37.7 -64.1 -50.3 -3.7 -14.5 11.1 67 68 A K S S- 0 0 137 1,-0.3 -44,-0.1 134,-0.1 -42,-0.1 0.632 132.2 -78.5 -73.8 -14.7 -1.6 -13.4 14.1 68 69 A G S S- 0 0 14 -44,-0.1 -3,-1.2 -5,-0.1 -1,-0.3 -0.915 80.3 -12.8 143.3-170.8 1.5 -13.0 11.9 69 70 A P E -I 64 0D 79 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.379 60.4-139.2 -65.9 139.1 4.2 -15.1 10.3 70 71 A I E -I 63 0D 30 -7,-2.4 -7,-2.0 -2,-0.1 2,-0.1 -0.887 10.6-137.6-106.8 118.7 4.4 -18.8 11.5 71 72 A T - 0 0 108 -2,-0.6 2,-0.3 -9,-0.2 -9,-0.1 -0.396 31.4 -99.8 -68.8 146.8 7.8 -20.3 12.1 72 73 A Q - 0 0 20 -12,-0.3 12,-0.3 1,-0.2 -1,-0.1 -0.538 25.7-163.7 -66.6 126.8 8.4 -23.9 11.0 73 74 A M S S+ 0 0 90 10,-1.9 2,-0.3 -2,-0.3 11,-0.2 0.654 81.1 32.0 -81.8 -18.9 8.1 -26.4 13.9 74 75 A Y E +F 83 0A 68 9,-1.8 9,-2.4 2,-0.0 2,-0.3 -0.999 63.4 173.3-143.0 140.3 9.8 -29.0 11.7 75 76 A T E +F 82 0A 71 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.812 4.7 165.4-154.1 101.7 12.5 -28.7 9.0 76 77 A N E > -F 81 0A 55 5,-3.2 5,-2.1 -2,-0.3 4,-0.3 -0.931 10.2-177.3-125.2 110.6 14.3 -31.6 7.4 77 78 A V T > 5S+ 0 0 87 -2,-0.5 3,-0.6 3,-0.2 -1,-0.1 0.924 82.2 53.3 -71.3 -47.0 16.3 -30.9 4.2 78 79 A D T 3 5S+ 0 0 162 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.967 117.5 34.7 -53.3 -62.5 17.4 -34.5 3.5 79 80 A Q T 3 5S- 0 0 37 2,-0.1 -1,-0.3 1,-0.1 -2,-0.2 0.427 108.9-127.2 -77.3 1.9 13.9 -36.0 3.6 80 81 A D T < 5 + 0 0 23 -3,-0.6 -25,-0.5 -4,-0.3 2,-0.4 0.847 61.4 135.3 62.5 40.4 12.5 -32.8 2.1 81 82 A L E < + F 0 76A 0 -5,-2.1 -5,-3.2 -27,-0.3 2,-0.3 -0.965 27.0 173.5-126.3 136.2 9.8 -32.2 4.8 82 83 A V E -EF 53 75A 0 -29,-2.5 -29,-2.6 -2,-0.4 2,-0.4 -0.979 9.5-162.8-135.7 152.3 8.8 -29.1 6.7 83 84 A G E -EF 52 74A 0 -9,-2.4 -10,-1.9 -2,-0.3 -9,-1.8 -0.998 6.1-169.4-137.3 139.2 5.9 -28.5 9.1 84 85 A W E -E 51 0A 0 -33,-2.1 -33,-2.0 -2,-0.4 2,-0.3 -0.935 42.2 -98.6-114.2 147.8 4.1 -25.4 10.5 85 86 A P E -E 50 0A 62 0, 0.0 -35,-0.3 0, 0.0 -36,-0.1 -0.537 54.4-111.0 -57.6 122.0 1.7 -25.4 13.4 86 87 A A - 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