==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 18-OCT-02 1N1L . COMPND 2 MOLECULE: HCV NS3 SERINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR D.M.ANDREWS,H.CHAIGNOT,B.A.COOMBER,A.C.GOOD,S.L.HIND, . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16725.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 66.2 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 . 140 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 . 7 1.9 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 . 23 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 3 0 0 1 1 0 1 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 3 7 2 10 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 88 0, 0.0 2,-0.1 0, 0.0 258,-0.1 0.000 360.0 360.0 360.0-151.6 36.4 23.5 22.1 2 2 A P - 0 0 18 0, 0.0 2,-0.5 0, 0.0 299,-0.2 -0.343 360.0-112.0 -72.4 141.6 34.4 23.4 18.7 3 3 A I + 0 0 10 297,-3.9 2,-0.3 143,-0.1 110,-0.1 -0.603 45.7 164.4 -70.0 124.6 30.7 22.6 18.7 4 4 A T - 0 0 14 343,-0.5 2,-0.3 -2,-0.5 345,-0.2 -0.988 11.2-172.4-137.8 153.4 30.0 19.3 17.1 5 5 A A - 0 0 8 106,-0.4 2,-0.3 -2,-0.3 342,-0.2 -0.939 11.4-163.9-141.6 149.2 26.8 17.3 17.2 6 6 A Y E -A 346 0A 16 340,-1.2 340,-2.6 -2,-0.3 2,-0.3 -0.991 12.8-142.0-135.2 154.0 25.4 13.9 16.3 7 7 A A E -A 345 0A 29 -2,-0.3 2,-0.4 103,-0.2 338,-0.2 -0.832 12.8-174.4-109.1 144.3 21.8 12.6 16.0 8 8 A Q E -A 344 0A 46 336,-2.2 336,-2.1 -2,-0.3 2,-0.4 -0.997 18.7-138.7-133.7 140.0 20.5 9.1 16.9 9 9 A Q E +A 343 0A 162 -2,-0.4 334,-0.3 334,-0.2 3,-0.1 -0.813 21.1 176.2 -96.3 134.1 17.0 7.9 16.3 10 10 A T + 0 0 44 332,-2.5 2,-0.3 -2,-0.4 333,-0.2 0.531 60.1 30.0-116.4 -6.9 15.6 5.9 19.2 11 11 A R - 0 0 43 331,-1.3 -1,-0.2 16,-0.0 2,-0.2 -0.992 64.4-138.5-152.9 145.1 12.0 5.1 18.2 12 12 A G > - 0 0 40 -2,-0.3 4,-2.3 -3,-0.1 3,-0.3 -0.468 43.3 -84.4 -98.3 177.6 9.9 4.5 15.0 13 13 A L H > S+ 0 0 145 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.850 125.0 45.6 -45.6 -48.9 6.4 5.7 14.0 14 14 A L H > S+ 0 0 127 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.867 112.3 47.0 -72.6 -39.8 4.6 2.9 15.7 15 15 A G H > S+ 0 0 24 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.820 110.4 57.3 -70.7 -28.0 6.5 2.9 19.1 16 16 A C H X S+ 0 0 10 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.989 108.3 44.0 -66.6 -53.1 6.0 6.6 19.1 17 17 A I H X S+ 0 0 81 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.943 114.8 48.3 -52.9 -53.9 2.2 6.4 18.9 18 18 A I H X S+ 0 0 94 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.933 114.5 46.5 -53.0 -46.9 1.9 3.6 21.4 19 19 A T H X S+ 0 0 7 -4,-2.3 4,-2.2 2,-0.2 5,-0.3 0.838 107.5 57.2 -64.5 -37.2 4.2 5.5 23.8 20 20 A S H < S+ 0 0 13 -4,-2.8 318,-2.4 -5,-0.2 -1,-0.2 0.931 113.0 41.7 -56.4 -46.6 2.2 8.8 23.2 21 21 A L H < S+ 0 0 135 -4,-2.2 -2,-0.2 316,-0.2 -1,-0.2 0.903 120.7 38.6 -70.2 -47.3 -0.9 6.9 24.4 22 22 A T H < S- 0 0 80 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.792 90.6-145.2 -73.3 -24.1 0.5 5.0 27.3 23 23 A G < + 0 0 1 -4,-2.2 43,-1.4 -5,-0.2 2,-0.6 0.660 60.0 126.5 57.4 21.8 2.7 7.9 28.4 24 24 A R B +h 66 0B 130 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.919 35.3 177.7-115.0 110.5 5.2 5.2 29.4 25 25 A D + 0 0 7 41,-1.8 43,-0.1 -2,-0.6 44,-0.1 -0.929 11.6 171.8-116.6 111.3 8.8 5.5 28.0 26 26 A K + 0 0 150 -2,-0.5 -1,-0.1 40,-0.1 2,-0.1 0.374 41.9 115.0 -95.3 -2.0 11.4 2.9 29.1 27 27 A N S S- 0 0 62 314,-0.1 2,-0.1 1,-0.1 -2,-0.1 -0.427 72.7-107.3 -68.3 146.3 14.2 3.9 26.7 28 28 A Q - 0 0 116 -2,-0.1 2,-0.4 1,-0.0 62,-0.1 -0.482 33.0-135.9 -73.5 145.5 17.4 5.3 28.2 29 29 A V + 0 0 21 60,-0.6 2,-0.3 -2,-0.1 315,-0.1 -0.868 27.9 167.0-103.2 139.3 18.0 9.0 27.7 30 30 A E + 0 0 73 -2,-0.4 61,-0.2 3,-0.1 315,-0.1 -0.959 35.1 28.3-140.7 160.5 21.3 10.6 26.7 31 31 A G S S- 0 0 8 59,-0.4 61,-2.1 -2,-0.3 315,-0.2 -0.154 76.4 -86.8 87.6-174.1 22.4 14.0 25.4 32 32 A E S S+ 0 0 8 313,-1.2 15,-3.0 59,-0.2 2,-0.4 0.626 104.5 53.0-113.4 -27.6 21.3 17.6 25.8 33 33 A V E -BC 46 345A 0 312,-1.6 312,-2.4 13,-0.2 2,-0.4 -0.962 69.8-155.8-115.7 132.2 18.8 18.0 23.0 34 34 A Q E -BC 45 344A 1 11,-3.1 11,-2.1 -2,-0.4 2,-0.6 -0.907 13.4-135.2-108.8 137.1 15.9 15.6 22.7 35 35 A I E -BC 44 343A 11 308,-2.6 307,-3.4 -2,-0.4 308,-1.3 -0.829 35.6-168.7 -88.3 122.7 14.0 14.9 19.4 36 36 A V E -BC 43 341A 0 7,-3.4 7,-2.8 -2,-0.6 2,-0.4 -0.880 14.0-167.4-124.4 150.9 10.4 15.0 20.3 37 37 A S E -BC 42 340A 19 303,-2.0 303,-2.2 -2,-0.3 5,-0.3 -0.969 8.9-173.3-133.4 145.4 7.1 14.1 18.6 38 38 A T - 0 0 10 3,-3.3 301,-0.1 -2,-0.4 300,-0.1 -0.538 54.9 -83.9-105.2-170.9 3.4 14.5 19.0 39 39 A A S S+ 0 0 94 -2,-0.2 -22,-0.1 1,-0.2 3,-0.1 0.905 129.6 21.4 -55.1 -47.2 0.6 12.9 16.9 40 40 A T S S+ 0 0 116 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.557 123.6 41.8-101.5 -10.3 1.0 15.6 14.3 41 41 A Q - 0 0 100 17,-0.1 -3,-3.3 18,-0.0 2,-0.4 -0.982 47.8-158.0-152.0 151.2 4.5 17.1 14.8 42 42 A T E +B 37 0A 46 -2,-0.3 -5,-0.2 -5,-0.3 2,-0.2 -0.991 32.0 129.0-135.6 135.4 8.1 16.6 15.5 43 43 A F E -B 36 0A 8 -7,-2.8 -7,-3.4 -2,-0.4 2,-0.3 -0.742 46.3 -71.5-160.2-160.8 10.6 19.1 16.9 44 44 A L E -B 35 0A 0 95,-2.6 11,-0.5 -9,-0.2 2,-0.3 -0.822 20.7-165.6-124.4 153.9 13.3 19.6 19.6 45 45 A A E -B 34 0A 0 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.4 -0.988 15.4-153.1-133.9 140.0 13.5 20.1 23.3 46 46 A T E -BD 33 53A 0 7,-2.5 7,-3.1 -2,-0.3 2,-0.7 -0.932 11.2-133.0-121.1 137.1 16.7 21.4 25.0 47 47 A C E + D 0 52A 0 -15,-3.0 47,-3.1 -2,-0.4 2,-0.4 -0.808 33.6 162.7 -92.5 118.8 17.8 20.7 28.6 48 48 A I E > -eD 94 51A 0 3,-2.5 3,-1.6 -2,-0.7 47,-0.1 -1.000 66.2 -5.2-131.4 133.4 19.0 23.8 30.4 49 49 A N T 3 S- 0 0 67 45,-1.2 -1,-0.1 -2,-0.4 3,-0.1 0.877 129.1 -52.5 55.8 45.1 19.4 24.0 34.3 50 50 A G T 3 S+ 0 0 46 1,-0.2 37,-2.4 44,-0.1 2,-0.4 0.489 120.6 100.6 73.7 2.1 18.0 20.5 35.0 51 51 A V E < -DF 48 86A 4 -3,-1.6 -3,-2.5 35,-0.3 2,-0.6 -0.952 67.3-136.7-123.0 142.2 14.8 21.2 33.0 52 52 A C E -DF 47 85A 0 33,-2.5 33,-2.5 -2,-0.4 -5,-0.3 -0.866 31.2-170.5-104.2 119.6 13.9 20.1 29.5 53 53 A W E +DF 46 84A 1 -7,-3.1 -7,-2.5 -2,-0.6 2,-0.3 -0.715 16.2 152.8-113.8 155.8 12.4 23.0 27.5 54 54 A T E - F 0 83A 0 29,-1.7 29,-2.5 -2,-0.3 2,-0.3 -0.921 47.5 -61.8-165.7-178.0 10.7 23.4 24.2 55 55 A V E >> - F 0 82A 2 -11,-0.5 4,-2.5 -2,-0.3 3,-1.1 -0.578 27.1-143.6 -85.0 137.8 8.2 25.6 22.4 56 56 A Y H 3> S+ 0 0 69 25,-0.9 4,-2.5 -2,-0.3 26,-0.1 0.850 99.5 65.9 -61.8 -39.1 4.6 25.9 23.6 57 57 A H H 34 S+ 0 0 99 24,-0.3 -1,-0.2 1,-0.2 25,-0.1 0.604 114.3 32.2 -65.9 -8.5 3.3 26.1 20.0 58 58 A G H <4 S+ 0 0 5 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.784 128.6 31.2-108.6 -49.5 4.5 22.6 19.6 59 59 A A H >< S- 0 0 0 -4,-2.5 3,-1.7 1,-0.2 -3,-0.2 0.769 80.5-176.4 -79.6 -26.7 4.1 20.8 22.9 60 60 A G T 3< - 0 0 14 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.1 -0.426 68.6 -35.9 57.0-132.5 1.0 22.8 24.1 61 61 A T T 3 S+ 0 0 104 -2,-0.1 12,-0.4 22,-0.1 -1,-0.2 0.386 101.0 142.2 -97.6 7.5 0.1 21.7 27.7 62 62 A R < - 0 0 41 -3,-1.7 11,-0.1 1,-0.1 276,-0.1 0.110 49.4-123.5 -58.0 149.7 1.0 18.1 27.0 63 63 A T - 0 0 36 9,-0.1 276,-3.3 274,-0.1 2,-0.4 -0.439 23.8-121.9 -77.0 166.8 2.7 15.7 29.4 64 64 A I B -Ij 71 339C 8 7,-2.4 7,-1.8 274,-0.2 2,-0.2 -0.945 24.2-115.9-109.1 138.0 6.0 14.0 28.5 65 65 A A + 0 0 6 274,-2.8 276,-0.3 -2,-0.4 -41,-0.2 -0.484 44.5 166.9 -69.5 136.1 6.3 10.2 28.5 66 66 A S B > -h 24 0B 20 -43,-1.4 3,-1.9 3,-0.3 -41,-1.8 -0.880 54.6 -89.3-142.6 169.9 8.7 8.9 31.1 67 67 A P T 3 S+ 0 0 67 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.673 128.6 46.7 -57.1 -12.8 9.7 5.6 32.7 68 68 A K T 3 S- 0 0 185 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.0 0.076 123.3 -95.4-117.7 18.3 7.0 6.3 35.4 69 69 A G S < S- 0 0 0 -3,-1.9 -1,-0.6 -46,-0.2 -3,-0.3 -0.417 79.2 -7.0 91.1-168.7 4.2 7.3 33.0 70 70 A P - 0 0 74 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.191 61.9-152.3 -64.7 146.1 3.2 10.9 31.9 71 71 A V B -I 64 0C 41 -7,-1.8 -7,-2.4 15,-0.0 2,-0.1 -0.993 13.6-128.6-124.2 125.8 5.0 13.8 33.6 72 72 A I - 0 0 134 -2,-0.4 -9,-0.1 -9,-0.2 -10,-0.1 -0.414 32.8 -94.3 -74.3 146.3 3.3 17.1 33.9 73 73 A Q - 0 0 18 -12,-0.4 12,-0.3 -11,-0.1 -1,-0.1 -0.302 23.3-156.1 -57.3 138.3 5.0 20.4 32.8 74 74 A M S S+ 0 0 94 10,-2.8 2,-0.3 1,-0.2 11,-0.2 0.645 80.7 23.9 -81.5 -27.8 6.9 22.3 35.5 75 75 A Y E -G 84 0A 49 9,-1.8 9,-1.9 2,-0.0 2,-0.3 -0.996 60.0-180.0-143.7 142.3 6.6 25.6 33.7 76 76 A T E +G 83 0A 71 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.937 6.1 169.1-146.4 119.9 4.2 26.9 31.1 77 77 A N E >> -G 82 0A 34 5,-2.5 5,-2.0 -2,-0.3 4,-1.1 -0.802 8.5-177.0-138.5 92.9 4.5 30.4 29.7 78 78 A V T 45S+ 0 0 81 -2,-0.3 -1,-0.1 2,-0.2 -21,-0.1 0.812 83.7 52.1 -60.6 -35.3 2.3 31.1 26.7 79 79 A D T 45S+ 0 0 149 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.930 114.8 42.0 -72.5 -43.8 3.5 34.7 26.0 80 80 A Q T 45S- 0 0 70 2,-0.1 -1,-0.2 94,-0.1 -2,-0.2 0.628 107.4-131.7 -72.7 -13.3 7.1 33.5 26.0 81 81 A D T <5 + 0 0 15 -4,-1.1 -25,-0.9 1,-0.2 2,-0.4 0.885 62.5 133.8 64.8 43.6 6.0 30.4 23.9 82 82 A L E < +FG 55 77A 1 -5,-2.0 -5,-2.5 -27,-0.3 2,-0.3 -0.941 33.8 179.2-135.7 139.8 8.0 28.3 26.3 83 83 A V E -FG 54 76A 0 -29,-2.5 -29,-1.7 -2,-0.4 2,-0.3 -0.940 7.5-166.9-140.5 152.9 7.2 25.0 28.2 84 84 A G E -FG 53 75A 0 -9,-1.9 -10,-2.8 -2,-0.3 -9,-1.8 -0.967 10.7-176.4-152.1 136.7 9.3 22.9 30.5 85 85 A W E -F 52 0A 0 -33,-2.5 -33,-2.5 -2,-0.3 -12,-0.1 -0.824 50.8 -82.6-113.7 162.7 9.3 19.5 32.1 86 86 A P E -F 51 0A 56 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.459 63.2 -96.2 -60.8 141.6 11.9 18.1 34.6 87 87 A A - 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