==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 20-SEP-11 4A1X . COMPND 2 MOLECULE: NONSTRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR S.SCHMELZ,J.KUEGLER,J.COLLINS,D.HEINZ . 417 6 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18658.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 154 36.9 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 . 7 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 . 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 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 8.2 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 0 0 0 1 1 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 . 5 2 8 1 12 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 0 4 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 -14 A G 0 0 65 0, 0.0 32,-0.2 0, 0.0 31,-0.1 0.000 360.0 360.0 360.0-161.6 16.4 -1.1 -9.4 2 -13 A S - 0 0 6 30,-2.6 2,-0.3 29,-0.2 74,-0.2 -0.406 360.0-104.6 -80.5 155.9 17.4 2.1 -11.1 3 -12 A V B -a 76 0A 0 72,-2.9 74,-3.0 47,-0.1 2,-0.4 -0.650 43.1-154.4 -68.6 137.4 19.0 5.1 -9.5 4 -11 A V E -C 49 0B 0 45,-2.8 45,-2.3 -2,-0.3 2,-0.4 -0.971 16.2-126.3-125.4 133.9 16.4 7.8 -9.1 5 -10 A I E +C 48 0B 9 -2,-0.4 43,-0.3 72,-0.3 3,-0.1 -0.638 33.8 167.9 -73.8 124.8 16.7 11.6 -8.9 6 -9 A V E - 0 0 0 41,-3.3 16,-2.7 -2,-0.4 17,-2.0 0.395 61.6 -13.9-122.1 -0.9 15.0 12.6 -5.6 7 -8 A G E -CD 47 21B 0 40,-1.3 40,-2.6 14,-0.3 2,-0.3 -0.976 61.8-131.0-178.3-179.7 16.2 16.2 -5.3 8 -7 A R E -CD 46 20B 21 12,-2.4 12,-2.1 -2,-0.3 2,-0.4 -0.988 7.1-137.1-149.9 160.6 18.7 18.7 -6.6 9 -6 A I E -CD 45 19B 0 36,-3.0 36,-1.7 -2,-0.3 35,-0.8 -0.985 19.6-156.9-119.0 130.2 21.2 21.3 -5.6 10 -5 A I E - D 0 18B 25 8,-2.9 8,-1.8 -2,-0.4 2,-0.3 -0.930 8.4-146.8-112.4 125.1 21.3 24.6 -7.5 11 -4 A L E D 0 17B 16 -2,-0.5 6,-0.2 6,-0.2 32,-0.1 -0.653 360.0 360.0 -94.4 148.9 24.5 26.7 -7.5 12 -3 A S 0 0 101 4,-2.8 -1,-0.1 -2,-0.3 5,-0.0 -0.139 360.0 360.0 -54.6 360.0 24.5 30.5 -7.6 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 2 A P 0 0 158 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 132.1 30.9 33.9 -4.2 15 3 A I + 0 0 25 143,-0.1 2,-0.3 -4,-0.1 110,-0.1 -0.544 360.0 167.0 -79.3 120.2 29.6 30.3 -4.5 16 4 A T - 0 0 83 -2,-0.5 -4,-2.8 108,-0.1 2,-0.3 -0.865 10.5-170.2-127.1 164.7 26.3 29.6 -2.8 17 5 A A E -D 11 0B 22 106,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.993 8.9-171.8-151.3 147.7 23.9 26.7 -3.1 18 6 A Y E -D 10 0B 128 -8,-1.8 -8,-2.9 -2,-0.3 2,-0.3 -0.980 16.6-138.3-141.8 157.1 20.4 25.6 -2.1 19 7 A S E -D 9 0B 32 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.756 10.7-167.5-112.3 158.0 18.6 22.2 -2.3 20 8 A Q E -D 8 0B 74 -12,-2.1 -12,-2.4 -2,-0.3 2,-0.2 -0.971 19.7-131.9-144.3 127.4 15.1 21.3 -3.3 21 9 A Q E +D 7 0B 108 -2,-0.3 -14,-0.3 -14,-0.2 3,-0.1 -0.541 25.4 172.8 -69.7 145.2 13.4 18.0 -2.7 22 10 A T + 0 0 44 -16,-2.7 2,-0.4 1,-0.3 -15,-0.2 0.592 59.4 38.8-123.2 -24.6 11.6 16.5 -5.8 23 11 A R - 0 0 36 -17,-2.0 378,-0.4 -19,-0.1 -1,-0.3 -0.974 64.5-138.7-132.2 146.3 10.5 13.0 -4.7 24 12 A G > - 0 0 38 -2,-0.4 4,-2.2 -3,-0.1 5,-0.1 -0.384 38.5 -97.5 -90.5 175.7 9.2 11.3 -1.7 25 13 A L H > S+ 0 0 77 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.882 120.5 47.4 -66.5 -39.5 10.2 7.9 -0.4 26 14 A L H > S+ 0 0 134 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.951 113.3 46.8 -67.1 -48.7 7.3 6.0 -1.9 27 15 A G H > S+ 0 0 25 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.842 110.7 55.7 -60.9 -35.4 7.6 7.6 -5.4 28 16 A C H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.955 108.8 45.0 -59.3 -54.0 11.4 6.9 -5.2 29 17 A I H X S+ 0 0 55 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.924 116.7 46.2 -58.0 -44.8 10.9 3.2 -4.6 30 18 A I H X S+ 0 0 91 -4,-2.5 4,-2.1 1,-0.2 3,-0.5 0.927 111.8 50.0 -64.6 -47.0 8.3 2.9 -7.4 31 19 A T H X S+ 0 0 7 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.825 106.0 58.5 -61.9 -31.2 10.3 4.9 -9.8 32 20 A S H < S+ 0 0 3 -4,-2.0 -30,-2.6 1,-0.2 -1,-0.2 0.862 109.2 44.2 -64.2 -36.9 13.3 2.6 -9.0 33 21 A L H < S+ 0 0 137 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.842 120.6 38.0 -78.2 -36.3 11.3 -0.4 -10.2 34 22 A T H < S- 0 0 78 -4,-2.1 -2,-0.2 2,-0.1 -3,-0.2 0.785 89.5-144.4 -86.4 -28.5 9.8 1.1 -13.3 35 23 A G < + 0 0 0 -4,-2.4 43,-1.9 -5,-0.2 2,-0.6 0.563 60.5 124.7 73.4 9.9 12.9 3.1 -14.4 36 24 A R B +k 78 0C 105 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.899 33.7 174.1-111.1 113.9 10.5 5.8 -15.6 37 25 A D + 0 0 5 41,-1.9 44,-0.1 -2,-0.6 43,-0.1 -0.929 9.6 174.5-125.0 109.6 10.9 9.3 -14.3 38 26 A R + 0 0 193 -2,-0.5 -1,-0.1 40,-0.1 40,-0.0 0.482 42.7 116.5 -90.5 -7.0 8.8 12.0 -15.9 39 27 A N S S- 0 0 68 1,-0.1 2,-0.2 -34,-0.1 -2,-0.1 -0.292 72.4-106.1 -62.8 148.3 9.8 14.9 -13.6 40 28 A Q - 0 0 136 61,-0.0 2,-0.4 62,-0.0 -1,-0.1 -0.488 33.4-139.2 -70.2 139.6 11.6 18.0 -14.9 41 29 A V + 0 0 21 -2,-0.2 2,-0.3 62,-0.0 -33,-0.0 -0.861 27.5 168.1-102.8 137.6 15.3 18.1 -14.0 42 30 A E + 0 0 73 -2,-0.4 61,-0.2 3,-0.1 -33,-0.2 -0.937 32.1 36.9-137.5 164.6 17.0 21.3 -12.9 43 31 A G S S- 0 0 8 59,-0.4 61,-2.0 -2,-0.3 -33,-0.2 0.100 76.8 -90.1 86.7 167.8 20.4 22.2 -11.3 44 32 A E S S+ 0 0 10 -35,-0.8 15,-2.6 59,-0.2 2,-0.4 0.714 106.9 47.3 -89.9 -26.9 24.0 21.1 -11.5 45 33 A V E -CE 9 58B 0 -36,-1.7 -36,-3.0 13,-0.2 2,-0.4 -0.969 69.5-156.8-123.7 131.0 23.9 18.5 -8.7 46 34 A Q E -CE 8 57B 3 11,-3.0 11,-2.4 -2,-0.4 2,-0.6 -0.882 14.2-138.3-107.4 139.4 21.2 15.8 -8.4 47 35 A V E -CE 7 56B 0 -40,-2.6 -41,-3.3 -2,-0.4 -40,-1.3 -0.899 35.9-171.2 -88.6 124.7 20.4 14.1 -5.1 48 36 A V E -CE 5 55B 1 7,-2.9 7,-2.3 -2,-0.6 2,-0.3 -0.831 11.4-174.1-125.0 155.6 20.0 10.5 -6.2 49 37 A S E -CE 4 54B 0 -45,-2.3 -45,-2.8 -2,-0.3 5,-0.2 -0.998 15.1-162.2-148.5 146.5 18.8 7.3 -4.5 50 38 A T - 0 0 2 3,-2.9 350,-0.4 -2,-0.3 -47,-0.1 -0.535 54.7 -86.9-102.9-173.5 18.3 3.6 -4.9 51 39 A A S S+ 0 0 46 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.701 127.9 29.4 -63.1 -20.3 16.0 1.5 -2.7 52 40 A T S S+ 0 0 99 1,-0.3 2,-0.3 346,-0.1 -1,-0.2 0.619 122.2 20.3-120.4 -16.2 18.8 1.2 -0.2 53 41 A Q - 0 0 50 345,-0.3 -3,-2.9 17,-0.1 2,-0.3 -0.995 53.4-149.2-157.4 158.0 21.1 4.2 -0.3 54 42 A S E +EF 49 397B 0 343,-2.3 343,-2.4 -2,-0.3 2,-0.2 -0.934 26.0 138.1-137.4 155.3 21.4 7.9 -1.4 55 43 A F E -E 48 0B 0 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.3 -0.863 43.9 -74.8-173.7-168.3 24.2 10.1 -2.6 56 44 A L E -E 47 0B 0 95,-2.9 11,-0.5 -2,-0.2 2,-0.3 -0.800 22.8-161.7-120.5 154.3 25.0 12.9 -5.1 57 45 A A E -E 46 0B 2 -11,-2.4 -11,-3.0 -2,-0.3 2,-0.4 -0.996 11.1-154.4-132.5 141.3 25.6 13.1 -8.9 58 46 A T E -EG 45 65B 0 7,-2.6 7,-3.4 -2,-0.3 2,-0.6 -0.943 10.0-138.8-119.5 129.5 27.3 16.0 -10.6 59 47 A a E + G 0 64B 0 -15,-2.6 47,-3.2 -2,-0.4 2,-0.4 -0.805 27.2 170.1 -95.5 119.0 26.7 17.0 -14.2 60 48 A V E > -hG 106 63B 4 3,-2.6 3,-1.3 -2,-0.6 47,-0.2 -0.997 69.1 -13.8-128.9 123.2 29.9 18.1 -16.1 61 49 A N T 3 S- 0 0 82 45,-2.4 -1,-0.1 -2,-0.4 46,-0.1 0.888 130.0 -48.1 48.3 49.3 30.0 18.6 -19.9 62 50 A G T 3 S+ 0 0 35 1,-0.2 37,-2.5 44,-0.2 2,-0.4 0.549 119.4 101.5 75.8 7.4 26.6 16.9 -20.5 63 51 A V E < -GI 60 98B 6 -3,-1.3 -3,-2.6 35,-0.2 2,-0.7 -0.987 64.3-142.2-120.0 129.2 27.4 13.8 -18.4 64 52 A a E -GI 59 97B 3 33,-2.8 33,-2.2 -2,-0.4 2,-0.3 -0.866 28.3-163.0 -91.9 119.9 26.0 13.3 -14.9 65 53 A W E +GI 58 96B 1 -7,-3.4 -7,-2.6 -2,-0.7 2,-0.3 -0.726 17.8 155.5-103.8 147.3 28.8 11.6 -12.9 66 54 A T E - I 0 95B 0 29,-2.6 29,-2.7 -2,-0.3 2,-0.3 -0.909 42.8 -69.5-157.0-175.7 28.7 9.8 -9.7 67 55 A V E >> - I 0 94B 0 -11,-0.5 4,-2.5 -2,-0.3 3,-0.9 -0.625 25.1-141.1 -87.4 138.0 30.5 7.2 -7.6 68 56 A Y H 3> S+ 0 0 69 25,-1.3 4,-2.7 -2,-0.3 -1,-0.1 0.870 102.7 61.4 -59.5 -37.7 30.6 3.5 -8.4 69 57 A H H 34 S+ 0 0 45 24,-0.3 -1,-0.2 1,-0.2 25,-0.1 0.752 113.9 37.4 -66.7 -17.0 30.2 2.6 -4.7 70 58 A G H <4 S+ 0 0 1 -3,-0.9 -2,-0.2 2,-0.1 -1,-0.2 0.894 129.5 25.9 -91.1 -53.1 26.9 4.4 -4.8 71 59 A A H >< S- 0 0 0 -4,-2.5 3,-1.9 1,-0.2 -3,-0.2 0.654 78.3-174.7 -91.1 -19.9 25.4 3.6 -8.2 72 60 A G T 3< - 0 0 17 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.1 -0.296 69.4 -36.7 52.3-135.8 27.1 0.3 -9.1 73 61 A S T 3 S+ 0 0 90 15,-0.0 12,-0.3 22,-0.0 -1,-0.2 0.242 100.7 139.8 -97.7 12.3 26.1 -0.7 -12.7 74 62 A K < - 0 0 72 -3,-1.9 -72,-0.1 1,-0.1 2,-0.1 -0.129 51.8-120.4 -69.1 149.9 22.6 0.6 -12.4 75 63 A T - 0 0 40 9,-0.1 -72,-2.9 -74,-0.1 2,-0.5 -0.346 26.4-119.9 -71.4 162.2 20.5 2.5 -14.9 76 64 A L B -aB 3 83A 4 7,-2.0 7,-2.9 -74,-0.2 -72,-0.2 -0.942 28.2-115.0-106.8 128.6 19.2 6.0 -14.2 77 65 A A + 0 0 2 -74,-3.0 -72,-0.3 -2,-0.5 -41,-0.2 -0.400 48.8 168.3 -62.9 135.4 15.5 6.5 -14.3 78 66 A G B > -k 36 0C 3 -43,-1.9 -41,-1.9 -2,-0.1 3,-1.8 -0.887 49.4 -89.6-146.3 175.2 14.5 8.8 -17.1 79 67 A P T 3 S+ 0 0 71 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.778 126.3 36.3 -63.5 -29.2 11.6 10.2 -19.2 80 68 A K T 3 S- 0 0 193 1,-0.5 -44,-0.1 -43,-0.1 -42,-0.1 0.169 129.7 -84.3-108.9 20.1 11.9 7.5 -21.8 81 69 A G S < S- 0 0 6 -3,-1.8 -1,-0.5 -46,-0.1 -46,-0.1 -0.546 82.4 -5.7 104.7-175.7 12.8 4.8 -19.4 82 70 A P - 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