==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-OCT-10 3P8O . COMPND 2 MOLECULE: HCV SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.T.LEMKE . 390 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17042.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 36.2 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 1.5 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 . 0 0.0 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 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 9.7 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 1 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 . 2 2 8 1 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 2 0 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 78 0, 0.0 112,-0.0 0, 0.0 104,-0.0 0.000 360.0 360.0 360.0 132.5 65.5 40.0 6.1 2 2 A P + 0 0 83 0, 0.0 2,-0.3 0, 0.0 145,-0.0 0.797 360.0 77.7 -72.3 -29.3 67.6 40.7 2.9 3 3 A I - 0 0 13 141,-0.1 2,-0.3 375,-0.0 110,-0.1 -0.617 59.2-176.3 -92.7 137.6 65.6 43.8 2.1 4 4 A T - 0 0 78 375,-2.5 375,-2.3 -2,-0.3 2,-0.3 -0.854 0.3-174.5-127.1 168.5 66.0 47.2 3.8 5 5 A A E -A 378 0A 22 106,-0.4 2,-0.3 -2,-0.3 373,-0.2 -0.998 11.0-171.1-158.0 151.4 64.3 50.6 3.5 6 6 A Y E -A 377 0A 123 371,-1.4 371,-2.6 -2,-0.3 2,-0.3 -0.977 19.7-131.9-141.8 158.3 64.3 54.2 4.7 7 7 A S E -A 376 0A 58 -2,-0.3 2,-0.4 369,-0.2 369,-0.2 -0.770 9.5-164.1-109.7 157.2 61.9 57.1 4.3 8 8 A Q E -A 375 0A 81 367,-2.3 367,-2.0 -2,-0.3 2,-0.1 -0.971 17.4-140.4-134.8 121.2 62.2 60.7 3.3 9 9 A Q E -A 374 0A 172 -2,-0.4 365,-0.3 365,-0.2 3,-0.1 -0.459 18.0-179.8 -76.6 153.4 59.4 63.2 4.0 10 10 A T + 0 0 46 363,-2.6 2,-0.3 1,-0.3 364,-0.2 0.605 59.7 30.2-125.3 -27.0 58.5 65.8 1.3 11 11 A R - 0 0 47 362,-1.3 -1,-0.3 16,-0.0 2,-0.1 -0.934 62.0-136.8-138.0 156.9 55.7 67.9 2.7 12 12 A G > - 0 0 49 -2,-0.3 4,-0.8 -3,-0.1 5,-0.1 -0.366 44.0 -88.5-101.2-171.9 54.4 69.3 6.0 13 13 A L H > S+ 0 0 139 2,-0.2 4,-1.2 1,-0.2 5,-0.1 0.767 124.2 46.2 -70.6 -25.5 50.8 69.5 7.3 14 14 A L H > S+ 0 0 112 2,-0.2 4,-2.4 1,-0.2 3,-0.2 0.953 110.1 47.6 -85.3 -55.5 50.3 72.9 5.7 15 15 A G H > S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.665 110.9 57.8 -58.9 -15.3 51.7 72.4 2.2 16 16 A C H X S+ 0 0 13 -4,-0.8 4,-2.6 2,-0.2 -1,-0.2 0.891 104.5 47.4 -82.3 -45.7 49.6 69.2 2.1 17 17 A I H X S+ 0 0 91 -4,-1.2 4,-1.6 -3,-0.2 -2,-0.2 0.939 115.3 48.5 -53.8 -48.9 46.3 71.0 2.7 18 18 A I H >X S+ 0 0 91 -4,-2.4 4,-1.9 1,-0.2 3,-0.6 0.955 113.2 44.8 -55.9 -54.4 47.4 73.5 0.0 19 19 A T H 3X S+ 0 0 6 -4,-1.9 4,-2.3 1,-0.3 5,-0.4 0.860 108.3 59.2 -63.6 -34.5 48.4 70.8 -2.4 20 20 A S H 3< S+ 0 0 21 -4,-2.6 349,-2.7 1,-0.2 -1,-0.3 0.888 110.3 42.5 -57.2 -40.2 45.2 68.9 -1.6 21 21 A L H << S+ 0 0 133 -4,-1.6 -2,-0.2 -3,-0.6 -1,-0.2 0.785 120.3 39.0 -83.2 -30.3 43.1 71.9 -2.7 22 22 A T H < S- 0 0 82 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.704 90.8-144.5 -90.0 -22.9 45.0 72.9 -5.9 23 23 A G < + 0 0 3 -4,-2.3 43,-1.8 -5,-0.3 2,-0.5 0.665 62.4 117.3 66.9 16.9 45.7 69.3 -7.0 24 24 A R B -h 66 0B 128 -5,-0.4 2,-0.5 41,-0.3 -1,-0.2 -0.954 40.4-178.3-126.6 117.1 49.1 70.4 -8.2 25 25 A D + 0 0 6 41,-1.8 44,-0.1 -2,-0.5 43,-0.1 -0.947 10.9 179.6-122.8 114.3 52.3 69.0 -6.8 26 26 A K + 0 0 157 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.682 45.2 119.3 -85.0 -21.0 55.6 70.3 -8.2 27 27 A N S S- 0 0 59 1,-0.1 2,-0.1 345,-0.1 -2,-0.1 -0.145 72.1-111.4 -50.3 135.3 57.8 68.1 -5.9 28 28 A Q - 0 0 177 1,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.444 34.7-133.0 -66.6 142.5 60.1 65.7 -7.7 29 29 A V + 0 0 14 60,-0.7 2,-0.3 -2,-0.1 -1,-0.1 -0.849 34.4 152.9-108.4 137.8 59.0 62.1 -7.2 30 30 A D + 0 0 45 -2,-0.4 61,-0.2 3,-0.1 346,-0.2 -0.943 26.6 60.6-148.6 168.0 61.3 59.1 -6.2 31 31 A G S S- 0 0 0 59,-0.3 61,-2.4 -2,-0.3 346,-0.2 0.031 73.6 -97.6 98.0 157.8 61.1 55.8 -4.5 32 32 A E S S+ 0 0 28 344,-1.1 15,-1.9 59,-0.2 2,-0.4 0.767 108.8 45.0 -79.6 -26.6 59.2 52.5 -4.9 33 33 A V E S-BC 46 376A 0 343,-1.6 343,-2.5 13,-0.2 2,-0.4 -0.963 71.5-152.0-128.4 128.8 56.6 53.5 -2.4 34 34 A Q E -BC 45 375A 1 11,-2.7 11,-2.1 -2,-0.4 2,-0.6 -0.806 12.5-138.4-100.7 142.4 54.8 56.8 -2.0 35 35 A V E -BC 44 374A 13 339,-3.3 338,-2.5 -2,-0.4 339,-0.9 -0.887 30.5-164.7-100.0 123.5 53.5 58.0 1.4 36 36 A L E -BC 43 372A 2 7,-3.0 7,-1.9 -2,-0.6 2,-0.4 -0.772 12.6-170.5-120.0 151.3 50.0 59.6 0.9 37 37 A S E +BC 42 371A 24 334,-2.0 334,-2.3 -2,-0.3 5,-0.2 -0.999 9.8 176.4-141.5 141.0 47.7 61.8 2.8 38 38 A T - 0 0 12 3,-2.4 332,-0.1 -2,-0.4 21,-0.0 -0.528 56.6 -82.4-112.0-167.1 44.2 63.0 2.6 39 39 A A S S+ 0 0 100 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.916 125.7 28.9 -59.4 -45.2 42.4 65.2 5.2 40 40 A T S S+ 0 0 119 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.558 121.9 14.1-105.4 -11.0 41.5 62.4 7.5 41 41 A Q - 0 0 80 17,-0.1 -3,-2.4 96,-0.0 2,-0.3 -0.999 52.8-132.9-162.4 162.8 44.2 59.6 7.1 42 42 A S E +B 37 0A 31 -2,-0.3 2,-0.3 -5,-0.2 97,-0.2 -0.866 32.0 149.3-118.2 153.0 47.6 58.5 5.8 43 43 A F E -B 36 0A 1 -7,-1.9 -7,-3.0 -2,-0.3 2,-0.3 -0.884 35.3 -96.3-165.5-172.1 48.5 55.4 3.8 44 44 A L E -B 35 0A 0 95,-3.1 11,-0.4 -2,-0.3 2,-0.4 -0.826 16.1-156.1-125.4 156.7 50.9 54.0 1.2 45 45 A A E -B 34 0A 0 -11,-2.1 -11,-2.7 -2,-0.3 2,-0.5 -1.000 8.1-154.0-135.5 137.0 51.0 53.4 -2.6 46 46 A T E -BD 33 53A 0 7,-2.3 7,-2.6 -2,-0.4 2,-0.5 -0.938 13.9-137.2-113.2 127.0 53.2 50.9 -4.4 47 47 A C E + D 0 52A 0 -15,-1.9 47,-2.5 -2,-0.5 2,-0.4 -0.739 29.7 168.9 -86.9 124.2 54.2 51.6 -8.1 48 48 A V E > -eD 94 51A 4 3,-2.5 3,-1.3 -2,-0.5 47,-0.1 -0.982 68.3 -14.9-140.7 120.5 54.0 48.4 -10.2 49 49 A N T 3 S- 0 0 107 45,-1.4 -1,-0.1 -2,-0.4 3,-0.1 0.899 129.9 -49.4 47.5 48.7 54.3 48.5 -14.0 50 50 A G T 3 S+ 0 0 37 1,-0.2 37,-3.4 44,-0.1 2,-0.5 0.522 115.6 108.5 77.5 5.5 53.8 52.3 -14.1 51 51 A V E < -DF 48 86A 6 -3,-1.3 -3,-2.5 35,-0.3 2,-0.9 -0.974 64.7-137.0-114.7 130.4 50.7 52.4 -11.9 52 52 A C E -DF 47 85A 1 33,-2.7 33,-2.0 -2,-0.5 2,-0.4 -0.788 31.4-162.4 -77.2 106.6 50.6 53.8 -8.4 53 53 A W E +DF 46 84A 3 -7,-2.6 -7,-2.3 -2,-0.9 2,-0.2 -0.733 22.7 142.2 -96.7 136.3 48.5 51.2 -6.5 54 54 A T E - F 0 83A 0 29,-2.4 29,-2.2 -2,-0.4 2,-0.3 -0.861 47.8 -70.5-153.7-171.2 46.8 51.8 -3.2 55 55 A V >> - 0 0 0 -11,-0.4 4,-2.5 -2,-0.2 3,-0.9 -0.698 24.0-137.2 -95.6 146.3 43.6 51.0 -1.3 56 56 A Y H 3> S+ 0 0 64 25,-0.5 4,-3.0 -2,-0.3 -1,-0.1 0.865 103.0 61.9 -58.7 -39.6 40.1 52.4 -1.9 57 57 A H H 34 S+ 0 0 85 1,-0.2 -1,-0.2 24,-0.2 25,-0.0 0.651 113.9 36.6 -72.6 -11.2 39.4 52.9 1.8 58 58 A G H <4 S+ 0 0 4 -3,-0.9 -2,-0.2 23,-0.1 -1,-0.2 0.833 130.0 26.5 -95.4 -52.7 42.3 55.3 1.9 59 59 A A H >< S- 0 0 0 -4,-2.5 3,-1.8 1,-0.2 -3,-0.2 0.660 81.6-171.3 -86.9 -19.1 42.1 57.1 -1.5 60 60 A G T 3< - 0 0 17 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.345 66.8 -41.2 56.4-138.0 38.4 56.8 -2.2 61 61 A S T 3 S+ 0 0 90 15,-0.1 12,-0.3 22,-0.0 -1,-0.2 0.245 102.3 138.2 -98.5 10.5 37.7 58.0 -5.8 62 62 A K < - 0 0 72 -3,-1.8 2,-0.2 1,-0.1 307,-0.1 -0.007 54.1-115.3 -60.9 156.8 40.0 61.0 -5.4 63 63 A T - 0 0 39 305,-0.2 307,-3.8 304,-0.1 2,-0.6 -0.522 28.5-118.6 -75.6 156.3 42.6 62.4 -7.8 64 64 A L B -Ij 71 370C 2 7,-2.5 7,-3.1 305,-0.2 307,-0.2 -0.891 29.2-114.6 -97.3 125.2 46.3 62.3 -7.0 65 65 A A + 0 0 2 305,-3.6 -41,-0.3 -2,-0.6 307,-0.3 -0.370 50.9 171.9 -56.4 128.3 47.9 65.7 -6.8 66 66 A G B > -h 24 0B 2 -43,-1.8 -41,-1.8 3,-0.2 3,-1.5 -0.834 47.5 -97.2-140.2 174.4 50.4 65.8 -9.7 67 67 A P T 3 S+ 0 0 50 0, 0.0 -43,-0.1 0, 0.0 -41,-0.1 0.804 124.1 39.6 -66.5 -34.3 52.8 68.1 -11.6 68 68 A K T 3 S- 0 0 194 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 -0.006 131.9 -85.2-101.0 26.0 50.3 68.9 -14.4 69 69 A G S < S- 0 0 3 -3,-1.5 -1,-0.5 -44,-0.1 -3,-0.2 -0.530 85.1 -5.5 97.2-170.6 47.5 69.1 -11.9 70 70 A P - 0 0 71 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.319 62.9-137.9 -67.2 134.6 45.3 66.3 -10.5 71 71 A I B -I 64 0C 35 -7,-3.1 -7,-2.5 -48,-0.1 2,-0.2 -0.823 16.7-135.0 -93.8 125.6 45.7 62.8 -11.8 72 72 A T - 0 0 108 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.535 30.5 -97.2 -79.2 141.7 42.5 60.9 -12.5 73 73 A Q - 0 0 24 -12,-0.3 12,-0.3 -2,-0.2 3,-0.1 -0.329 28.1-165.5 -59.2 138.5 42.3 57.3 -11.3 74 74 A M S S+ 0 0 95 10,-3.2 2,-0.3 1,-0.3 11,-0.2 0.587 77.4 27.6-100.4 -18.5 43.0 54.8 -14.1 75 75 A Y E +G 84 0A 25 9,-1.7 9,-2.1 107,-0.1 2,-0.4 -0.986 63.5 177.6-149.1 134.3 41.6 51.8 -12.1 76 76 A T E +G 83 0A 74 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.936 8.3 164.8-146.4 113.5 38.9 51.7 -9.5 77 77 A N E >> -G 82 0A 46 5,-3.0 5,-2.4 -2,-0.4 4,-0.9 -0.848 9.8-175.9-133.6 96.9 37.6 48.6 -7.8 78 78 A V T 45S+ 0 0 83 -2,-0.4 3,-0.4 1,-0.2 -1,-0.1 0.873 85.2 49.6 -59.2 -40.0 35.7 49.3 -4.6 79 79 A D T 45S+ 0 0 159 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.751 112.4 45.9 -82.3 -24.1 35.1 45.7 -3.7 80 80 A Q T 45S- 0 0 27 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.2 0.591 107.5-129.2 -78.1 -14.2 38.8 44.7 -4.2 81 81 A D T <5 + 0 0 28 -4,-0.9 -25,-0.5 -3,-0.4 2,-0.4 0.869 65.7 134.5 61.7 37.6 39.6 47.9 -2.1 82 82 A L E < + G 0 77A 0 -5,-2.4 -5,-3.0 -27,-0.3 2,-0.3 -0.970 28.5 165.2-124.8 132.0 42.0 48.7 -5.0 83 83 A V E -FG 54 76A 0 -29,-2.2 -29,-2.4 -2,-0.4 2,-0.3 -0.958 11.0-167.3-135.0 157.7 42.7 51.9 -7.0 84 84 A G E -FG 53 75A 0 -9,-2.1 -10,-3.2 -2,-0.3 -9,-1.7 -0.989 6.1-167.2-146.4 135.9 45.5 52.9 -9.3 85 85 A W E -F 52 0A 0 -33,-2.0 -33,-2.7 -2,-0.3 -12,-0.1 -0.876 45.6 -89.4-109.7 152.2 46.7 56.2 -10.8 86 86 A P E -F 51 0A 54 0, 0.0 -35,-0.3 0, 0.0 -36,-0.1 -0.439 57.9-102.3 -56.1 131.9 49.2 56.4 -13.7 87 87 A A - 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