==== 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 3P8N . 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) . 17281.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 71.0 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 . 143 36.7 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.3 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 . 32 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 10.5 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 0 0 1 3 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 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 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 81 0, 0.0 104,-0.0 0, 0.0 112,-0.0 0.000 360.0 360.0 360.0 154.5 66.1 39.8 6.4 2 2 A P + 0 0 70 0, 0.0 2,-0.3 0, 0.0 145,-0.0 0.890 360.0 70.0 -71.7 -41.3 67.3 40.6 2.8 3 3 A I + 0 0 13 141,-0.1 2,-0.3 375,-0.0 110,-0.1 -0.615 58.2 179.4 -94.3 135.5 65.2 43.7 2.1 4 4 A T - 0 0 75 375,-2.5 375,-2.1 -2,-0.3 2,-0.3 -0.880 1.7-176.0-127.2 162.5 65.7 47.1 3.8 5 5 A A E -A 378 0A 23 106,-0.4 2,-0.3 -2,-0.3 373,-0.2 -0.985 9.7-172.5-150.1 156.2 64.0 50.4 3.5 6 6 A Y E -A 377 0A 125 371,-1.5 371,-2.8 -2,-0.3 2,-0.3 -0.974 17.7-135.8-144.1 164.4 64.1 54.0 4.7 7 7 A S E -A 376 0A 57 -2,-0.3 2,-0.3 103,-0.2 369,-0.2 -0.734 7.3-160.9-115.9 163.5 61.8 57.0 4.2 8 8 A Q E -A 375 0A 77 367,-2.3 367,-2.2 -2,-0.3 2,-0.2 -0.969 19.0-135.8-138.2 128.2 62.0 60.6 3.4 9 9 A Q E +A 374 0A 176 -2,-0.3 365,-0.3 365,-0.2 3,-0.1 -0.533 20.8 178.3 -77.4 151.1 59.3 63.2 4.2 10 10 A T + 0 0 45 363,-2.5 2,-0.3 1,-0.3 364,-0.2 0.540 60.2 28.9-126.3 -18.3 58.5 65.7 1.4 11 11 A R - 0 0 51 362,-1.5 -1,-0.3 16,-0.0 2,-0.2 -0.976 60.0-147.3-146.2 155.4 55.7 67.8 2.8 12 12 A G > - 0 0 49 -2,-0.3 4,-1.9 -3,-0.1 5,-0.2 -0.463 45.4 -76.8-113.0-170.4 54.3 69.1 6.1 13 13 A L H > S+ 0 0 139 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.889 125.7 41.6 -56.3 -49.4 50.8 69.9 7.4 14 14 A L H > S+ 0 0 119 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.942 114.0 50.5 -68.7 -47.6 50.3 73.2 5.7 15 15 A G H > S+ 0 0 23 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.828 110.7 51.3 -60.5 -31.5 51.7 72.2 2.3 16 16 A C H X S+ 0 0 17 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.883 108.4 50.2 -73.1 -39.7 49.5 69.1 2.3 17 17 A I H X S+ 0 0 88 -4,-1.7 4,-1.3 -5,-0.2 -2,-0.2 0.957 115.6 43.6 -63.0 -47.6 46.3 71.0 3.0 18 18 A I H >X S+ 0 0 85 -4,-2.4 4,-2.3 1,-0.2 3,-0.5 0.928 113.2 49.4 -62.5 -47.8 47.1 73.4 0.2 19 19 A T H 3X S+ 0 0 7 -4,-2.4 4,-2.5 1,-0.3 5,-0.3 0.867 106.7 57.4 -66.6 -34.5 48.2 70.8 -2.3 20 20 A S H 3< S+ 0 0 20 -4,-2.3 349,-2.6 1,-0.2 -1,-0.3 0.866 111.3 43.0 -56.3 -38.6 45.0 68.8 -1.5 21 21 A L H << S+ 0 0 134 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.863 120.8 38.1 -79.3 -39.2 42.9 71.9 -2.5 22 22 A T H < S- 0 0 79 -4,-2.3 -2,-0.2 2,-0.1 -3,-0.2 0.749 90.8-144.8 -85.5 -27.2 44.9 72.9 -5.6 23 23 A G < + 0 0 1 -4,-2.5 43,-1.6 -5,-0.3 2,-0.5 0.647 60.8 119.8 72.0 13.2 45.6 69.3 -6.8 24 24 A R B +h 66 0B 126 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.945 37.5 178.9-119.5 117.4 48.9 70.4 -8.1 25 25 A D + 0 0 6 41,-2.0 44,-0.1 -2,-0.5 43,-0.1 -0.964 8.3 175.0-119.9 115.0 52.1 68.8 -6.7 26 26 A K + 0 0 164 -2,-0.5 -1,-0.1 2,-0.1 3,-0.1 0.477 40.9 120.5 -97.7 -4.1 55.4 70.1 -8.2 27 27 A N S S- 0 0 62 1,-0.1 2,-0.2 345,-0.1 -2,-0.1 -0.288 74.1-105.0 -58.5 142.0 57.7 68.1 -5.9 28 28 A Q - 0 0 184 61,-0.0 2,-0.3 62,-0.0 -1,-0.1 -0.522 37.4-136.3 -65.2 133.6 60.0 65.6 -7.6 29 29 A V + 0 0 27 -2,-0.2 2,-0.3 -3,-0.1 346,-0.0 -0.758 33.6 155.4 -96.8 141.7 58.8 62.1 -7.1 30 30 A D + 0 0 48 -2,-0.3 346,-0.2 3,-0.1 61,-0.2 -0.952 26.0 55.4-152.1 168.8 61.1 59.2 -6.1 31 31 A G S S- 0 0 0 59,-0.3 61,-2.5 -2,-0.3 346,-0.2 0.015 75.7 -93.8 92.7 162.1 61.0 55.8 -4.4 32 32 A E S S+ 0 0 31 344,-1.2 15,-2.1 59,-0.2 2,-0.4 0.727 108.6 43.7 -85.0 -26.0 59.0 52.6 -4.9 33 33 A V E S-BC 46 376A 0 343,-1.7 343,-2.6 13,-0.2 2,-0.4 -0.981 71.4-150.8-127.3 132.5 56.4 53.5 -2.3 34 34 A Q E -BC 45 375A 4 11,-2.3 11,-2.2 -2,-0.4 2,-0.6 -0.820 13.6-136.7-100.6 138.8 54.6 56.8 -1.9 35 35 A V E -BC 44 374A 12 339,-2.9 338,-2.8 -2,-0.4 339,-0.9 -0.867 31.0-164.0 -95.8 122.9 53.3 57.9 1.5 36 36 A L E -BC 43 372A 2 7,-3.0 7,-1.9 -2,-0.6 2,-0.3 -0.730 13.1-174.4-113.6 152.9 49.9 59.4 1.0 37 37 A S E +BC 42 371A 23 334,-2.1 334,-2.3 -2,-0.3 5,-0.2 -1.000 8.3 179.3-142.8 147.8 47.5 61.5 2.9 38 38 A T - 0 0 14 3,-2.5 332,-0.1 -2,-0.3 21,-0.0 -0.616 56.2 -79.4-120.4-167.5 44.0 63.0 2.8 39 39 A A S S+ 0 0 102 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.828 127.3 20.0 -62.7 -33.6 42.2 65.2 5.3 40 40 A T S S+ 0 0 125 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.746 121.2 34.5-110.7 -30.4 41.4 62.2 7.6 41 41 A Q - 0 0 70 17,-0.2 -3,-2.5 96,-0.0 2,-0.3 -0.870 51.8-144.4-135.6 160.5 43.8 59.3 6.9 42 42 A S E +B 37 0A 37 -2,-0.3 97,-0.3 -5,-0.2 2,-0.3 -0.924 31.3 144.5-121.6 149.4 47.3 58.2 5.8 43 43 A F E -B 36 0A 0 -7,-1.9 -7,-3.0 -2,-0.3 2,-0.3 -0.891 36.6-103.9-165.4-176.2 48.2 55.2 3.7 44 44 A L E -B 35 0A 0 95,-3.1 2,-0.4 -2,-0.3 11,-0.4 -0.875 12.0-150.8-127.0 155.6 50.7 54.0 1.1 45 45 A A E -B 34 0A 2 -11,-2.2 -11,-2.3 -2,-0.3 2,-0.5 -0.997 9.9-153.2-124.4 136.0 50.8 53.4 -2.7 46 46 A T E -BD 33 53A 0 7,-2.2 7,-2.8 -2,-0.4 2,-0.6 -0.928 14.9-139.4-106.6 126.6 53.0 50.8 -4.3 47 47 A a E + D 0 52A 0 -15,-2.1 47,-3.3 -2,-0.5 2,-0.4 -0.778 27.6 172.6 -93.3 121.8 54.0 51.6 -7.9 48 48 A V E > -eD 94 51A 6 3,-3.1 3,-1.3 -2,-0.6 47,-0.2 -0.989 65.0 -15.9-133.8 119.4 54.0 48.5 -10.1 49 49 A N T 3 S- 0 0 103 45,-1.6 -1,-0.1 -2,-0.4 38,-0.1 0.940 129.9 -45.4 48.7 58.1 54.5 48.6 -13.8 50 50 A G T 3 S+ 0 0 39 1,-0.1 37,-3.5 44,-0.1 2,-0.4 0.489 121.2 99.4 71.3 2.2 53.8 52.3 -14.2 51 51 A V E < -DF 48 86A 6 -3,-1.3 -3,-3.1 35,-0.3 2,-0.7 -0.984 63.8-143.4-120.7 132.4 50.7 52.4 -12.0 52 52 A a E -DF 47 85A 2 33,-2.6 33,-2.1 -2,-0.4 2,-0.3 -0.862 26.5-161.5 -94.0 115.6 50.7 53.5 -8.3 53 53 A W E +DF 46 84A 4 -7,-2.8 -7,-2.2 -2,-0.7 2,-0.2 -0.733 20.1 150.3-100.6 139.5 48.2 51.2 -6.5 54 54 A T E - F 0 83A 0 29,-2.8 29,-2.4 -2,-0.3 2,-0.3 -0.832 44.5 -71.2-149.0-169.6 46.5 51.7 -3.2 55 55 A V >> - 0 0 0 -11,-0.4 4,-2.6 -2,-0.2 3,-0.7 -0.697 23.7-139.4 -93.3 144.9 43.3 50.9 -1.2 56 56 A Y H 3> S+ 0 0 59 -2,-0.3 4,-2.9 1,-0.2 -1,-0.1 0.856 103.6 63.3 -63.5 -37.9 39.8 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 0.700 114.1 36.6 -66.0 -14.8 39.1 52.7 1.9 58 58 A G H <4 S+ 0 0 0 -3,-0.7 -2,-0.2 23,-0.1 -1,-0.2 0.863 131.2 23.4 -95.1 -56.3 42.0 55.2 1.8 59 59 A A H >< S- 0 0 0 -4,-2.6 3,-2.2 1,-0.2 -3,-0.2 0.651 79.3-173.5 -87.0 -16.7 41.8 57.1 -1.5 60 60 A G T 3< - 0 0 14 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.1 -0.298 68.9 -38.0 50.2-137.7 38.1 56.6 -2.3 61 61 A S T 3 S+ 0 0 84 15,-0.1 12,-0.3 22,-0.0 -1,-0.3 0.235 101.9 136.7 -95.5 10.5 37.5 58.0 -5.7 62 62 A K < - 0 0 80 -3,-2.2 307,-0.1 1,-0.1 2,-0.1 -0.119 54.1-119.0 -66.4 155.1 39.9 61.0 -5.3 63 63 A T - 0 0 35 305,-0.2 307,-2.9 304,-0.1 2,-0.5 -0.394 27.3-119.7 -75.9 166.3 42.4 62.3 -7.8 64 64 A L E -jI 370 71B 4 7,-2.1 7,-2.9 305,-0.2 307,-0.2 -0.953 30.6-110.2-107.4 128.0 46.2 62.3 -6.9 65 65 A A E - I 0 70B 3 305,-3.0 307,-0.2 -2,-0.5 -41,-0.2 -0.368 49.7-179.9 -56.5 125.4 47.9 65.7 -6.8 66 66 A G E > -hI 24 69B 1 -43,-1.6 -41,-2.0 3,-0.6 3,-1.8 -0.772 44.5-103.7-128.6 172.1 50.2 65.8 -9.8 67 67 A P T 3 S+ 0 0 63 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.797 126.3 41.3 -66.7 -29.2 52.8 68.1 -11.5 68 68 A K T 3 S- 0 0 193 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 -0.042 132.0 -90.0-101.3 28.7 50.2 68.8 -14.2 69 69 A G E < S-I 66 0B 2 -3,-1.8 -3,-0.6 -44,-0.1 -1,-0.5 -0.500 83.8 -1.9 92.6-167.3 47.4 69.0 -11.7 70 70 A P E -I 65 0B 72 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.326 62.8-141.7 -67.9 137.4 45.1 66.3 -10.4 71 71 A I E -I 64 0B 34 -7,-2.9 -7,-2.1 -48,-0.1 2,-0.2 -0.862 14.7-135.2 -96.7 128.2 45.5 62.8 -11.8 72 72 A T - 0 0 107 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.546 31.7 -97.0 -80.5 142.8 42.3 60.8 -12.3 73 73 A Q - 0 0 23 -12,-0.3 12,-0.3 -2,-0.2 3,-0.1 -0.331 25.8-161.6 -57.0 141.3 42.3 57.1 -11.2 74 74 A M S S+ 0 0 101 10,-2.9 2,-0.4 1,-0.3 11,-0.2 0.671 80.3 26.9 -94.8 -24.4 43.0 54.7 -14.1 75 75 A Y E +G 84 0A 30 9,-2.0 9,-2.3 107,-0.1 2,-0.4 -0.997 63.1 178.2-144.6 133.4 41.5 51.8 -12.1 76 76 A T E +G 83 0A 72 -2,-0.4 2,-0.4 7,-0.2 7,-0.2 -0.941 6.7 166.7-142.1 113.0 38.8 51.7 -9.4 77 77 A N E >>> +G 82 0A 45 5,-3.2 5,-2.4 -2,-0.4 4,-0.7 -0.807 6.8 179.9-132.8 93.8 37.5 48.5 -7.8 78 78 A V G >45S+ 0 0 80 -2,-0.4 3,-0.7 1,-0.2 -1,-0.1 0.865 80.8 55.4 -63.0 -38.9 35.5 49.2 -4.7 79 79 A D G 345S+ 0 0 156 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.780 114.2 38.9 -71.2 -28.2 34.7 45.5 -4.0 80 80 A Q G <45S- 0 0 67 -3,-0.6 -1,-0.3 2,-0.2 -2,-0.2 0.392 109.6-123.8 -92.3 -3.1 38.4 44.5 -4.0 81 81 A D T <<5 + 0 0 27 -3,-0.7 2,-0.4 -4,-0.7 -25,-0.2 0.903 66.8 134.9 63.0 42.6 39.3 47.8 -2.2 82 82 A L E < + G 0 77A 0 -5,-2.4 -5,-3.2 -27,-0.3 2,-0.3 -0.981 27.4 166.4-131.1 131.6 41.8 48.6 -4.9 83 83 A V E -FG 54 76A 0 -29,-2.4 -29,-2.8 -2,-0.4 2,-0.3 -0.974 10.5-166.8-136.5 158.4 42.6 51.8 -6.9 84 84 A G E -FG 53 75A 0 -9,-2.3 -10,-2.9 -2,-0.3 -9,-2.0 -0.997 4.9-164.9-146.5 136.7 45.4 52.8 -9.2 85 85 A W E -F 52 0A 0 -33,-2.1 -33,-2.6 -2,-0.3 -12,-0.2 -0.900 45.5 -88.8-112.8 148.7 46.6 56.1 -10.7 86 86 A P E -F 51 0A 54 0, 0.0 -35,-0.3 0, 0.0 -36,-0.1 -0.382 58.7-104.6 -51.9 130.5 49.1 56.3 -13.6 87 87 A A - 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