==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 20-SEP-11 4A1V . COMPND 2 MOLECULE: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1B; . AUTHOR S.SCHMELZ,J.KUEGLER,J.COLLINS,D.W.HEINZ . 411 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18274.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 287 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 158 38.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 6 1.5 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 . 36 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 7.5 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 2 0 0 2 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 . 4 2 7 3 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 63 0, 0.0 32,-0.2 0, 0.0 31,-0.1 0.000 360.0 360.0 360.0 177.2 7.3 14.6 -17.5 2 -13 A S - 0 0 6 30,-2.5 2,-0.3 29,-0.2 74,-0.2 -0.296 360.0-104.1 -68.0 155.2 10.6 13.9 -15.9 3 -12 A V B -a 76 0A 0 72,-2.9 74,-2.9 47,-0.1 2,-0.4 -0.672 44.3-153.5 -68.4 134.5 14.0 13.8 -17.5 4 -11 A V E -C 49 0B 0 45,-2.6 45,-2.5 -2,-0.3 2,-0.5 -0.963 15.8-126.2-123.5 132.3 15.0 10.2 -18.0 5 -10 A I E +C 48 0B 7 -2,-0.4 43,-0.3 72,-0.2 34,-0.1 -0.676 34.7 166.2 -73.5 118.5 18.4 8.5 -18.2 6 -9 A V E - 0 0 0 41,-2.8 16,-2.4 -2,-0.5 17,-1.8 0.329 63.5 -11.3-116.6 1.6 18.3 6.5 -21.5 7 -8 A G E -CD 47 21B 0 40,-1.2 40,-2.2 14,-0.3 2,-0.3 -0.959 61.4-135.7-177.0 177.6 22.1 5.8 -21.8 8 -7 A R E -CD 46 20B 20 12,-2.2 12,-2.0 38,-0.3 2,-0.5 -0.985 8.7-136.1-147.9 161.6 25.5 6.7 -20.4 9 -6 A I E -CD 45 19B 0 36,-3.0 36,-1.6 -2,-0.3 35,-0.8 -0.977 19.5-153.9-118.7 127.1 29.0 7.6 -21.5 10 -5 A I E - D 0 18B 25 8,-2.8 8,-1.7 -2,-0.5 2,-0.3 -0.910 9.0-146.8-106.9 126.3 31.9 6.0 -19.6 11 -4 A L E D 0 17B 17 -2,-0.5 6,-0.2 6,-0.2 4,-0.1 -0.669 360.0 360.0 -94.1 145.7 35.3 7.8 -19.6 12 -3 A S 0 0 99 4,-2.9 5,-0.1 -2,-0.3 -1,-0.1 0.711 360.0 360.0 -53.6 360.0 38.6 6.0 -19.5 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 0 162 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 107.2 44.7 9.5 -23.1 15 3 A I + 0 0 26 143,-0.1 2,-0.3 -3,-0.1 110,-0.1 -0.508 360.0 170.9 -72.7 114.7 41.0 10.3 -22.6 16 4 A T - 0 0 87 -2,-0.5 -4,-2.9 108,-0.1 2,-0.3 -0.807 9.5-169.0-116.1 163.3 38.8 7.7 -24.3 17 5 A A E -D 11 0B 22 106,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.994 7.6-172.2-148.7 147.1 35.0 7.3 -24.1 18 6 A Y E -D 10 0B 128 -8,-1.7 -8,-2.8 -2,-0.3 2,-0.3 -0.992 16.4-136.4-140.3 154.4 32.4 4.8 -25.0 19 7 A S E -D 9 0B 35 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.702 12.8-171.2-107.6 152.7 28.6 4.9 -25.0 20 8 A Q E -D 8 0B 77 -12,-2.0 -12,-2.2 -2,-0.3 2,-0.2 -0.937 18.8-136.7-142.6 124.5 26.0 2.3 -23.8 21 9 A Q E +D 7 0B 108 -2,-0.3 -14,-0.3 -14,-0.2 3,-0.1 -0.478 23.0 173.8 -66.1 147.0 22.2 2.6 -24.4 22 10 A T + 0 0 45 -16,-2.4 2,-0.4 1,-0.3 -15,-0.2 0.543 59.4 37.1-127.2 -22.1 20.1 1.6 -21.4 23 11 A R - 0 0 40 -17,-1.8 372,-0.5 16,-0.0 -1,-0.3 -0.991 63.4-139.1-138.0 145.7 16.5 2.5 -22.4 24 12 A G > - 0 0 40 -2,-0.4 4,-2.4 370,-0.1 5,-0.1 -0.423 39.6 -96.5 -91.5 175.2 14.3 2.3 -25.5 25 13 A L H > S+ 0 0 80 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.859 119.7 50.3 -66.3 -38.8 11.9 4.9 -26.6 26 14 A L H > S+ 0 0 134 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.942 113.1 44.4 -68.4 -46.9 8.8 3.3 -25.0 27 15 A G H > S+ 0 0 24 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.862 111.9 56.2 -64.0 -35.6 10.3 2.8 -21.6 28 16 A C H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.952 109.3 44.5 -56.9 -52.7 11.6 6.4 -21.9 29 17 A I H X S+ 0 0 56 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.940 117.3 45.4 -60.6 -47.2 8.1 7.8 -22.5 30 18 A I H >X S+ 0 0 92 -4,-2.6 4,-1.7 1,-0.2 3,-0.5 0.935 112.4 49.6 -59.0 -52.9 6.6 5.6 -19.6 31 19 A T H 3X S+ 0 0 7 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.807 105.9 59.9 -58.8 -32.4 9.4 6.4 -17.2 32 20 A S H 3< S+ 0 0 4 -4,-1.8 -30,-2.5 -5,-0.2 -1,-0.2 0.902 107.6 44.0 -60.1 -42.4 8.9 10.1 -18.0 33 21 A L H << S+ 0 0 140 -4,-1.4 -2,-0.2 -3,-0.5 -1,-0.2 0.785 121.8 37.8 -75.7 -29.0 5.3 10.0 -16.9 34 22 A T H < S- 0 0 80 -4,-1.7 -2,-0.2 2,-0.1 -3,-0.2 0.794 86.9-144.9 -93.2 -32.3 6.0 8.0 -13.7 35 23 A G < + 0 0 1 -4,-2.7 43,-2.1 1,-0.2 2,-0.6 0.562 60.8 124.8 76.4 9.0 9.3 9.6 -12.6 36 24 A R B +k 78 0C 103 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.896 32.8 172.3-108.4 110.7 10.3 6.1 -11.3 37 25 A D + 0 0 6 41,-2.1 44,-0.1 -2,-0.6 43,-0.1 -0.935 9.6 174.3-124.7 109.2 13.6 4.8 -12.8 38 26 A R + 0 0 189 -2,-0.5 -1,-0.1 41,-0.1 3,-0.1 0.380 39.7 120.8 -94.6 0.5 14.9 1.6 -11.3 39 27 A N S S- 0 0 68 1,-0.1 2,-0.2 -34,-0.1 -2,-0.1 -0.339 71.9-104.5 -65.7 147.9 17.8 1.1 -13.6 40 28 A Q - 0 0 142 62,-0.0 2,-0.4 39,-0.0 -1,-0.1 -0.512 36.0-141.7 -65.2 133.7 21.4 0.9 -12.3 41 29 A V + 0 0 16 60,-0.5 2,-0.3 -2,-0.2 -33,-0.1 -0.862 28.2 164.2-100.4 138.8 23.2 4.1 -13.1 42 30 A E + 0 0 63 -2,-0.4 61,-0.2 3,-0.1 -33,-0.1 -0.967 29.8 38.7-145.3 161.4 26.9 4.1 -14.1 43 31 A G S S- 0 0 9 59,-0.5 61,-2.1 -2,-0.3 -33,-0.2 0.032 76.8 -89.4 88.3 168.1 29.4 6.4 -15.7 44 32 A E S S+ 0 0 10 -35,-0.8 15,-3.1 59,-0.2 2,-0.4 0.697 107.0 47.2 -88.0 -24.1 30.3 10.1 -15.6 45 33 A V E -CE 9 58B 0 -36,-1.6 -36,-3.0 13,-0.2 2,-0.4 -0.978 69.2-156.5-129.0 127.9 28.0 11.3 -18.4 46 34 A Q E -CE 8 57B 0 11,-2.8 11,-2.6 -2,-0.4 2,-0.6 -0.897 14.1-138.6-108.0 138.3 24.3 10.4 -18.8 47 35 A V E -CE 7 56B 0 -40,-2.2 -41,-2.8 -2,-0.4 -40,-1.2 -0.861 35.3-171.9 -86.2 124.6 22.3 10.5 -22.0 48 36 A V E -CE 5 55B 0 7,-2.8 7,-2.3 -2,-0.6 2,-0.3 -0.902 11.7-174.5-125.2 150.4 19.0 12.0 -20.9 49 37 A S E -CE 4 54B 0 -45,-2.5 -45,-2.6 -2,-0.3 5,-0.2 -0.998 14.6-165.9-143.5 144.8 15.7 12.4 -22.6 50 38 A T - 0 0 3 3,-2.7 344,-0.4 -2,-0.3 -47,-0.1 -0.359 56.9 -85.0 -98.3-165.0 12.3 14.0 -22.1 51 39 A A S S+ 0 0 49 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.651 126.9 30.8 -75.4 -15.2 9.4 13.1 -24.4 52 40 A T S S+ 0 0 100 1,-0.3 2,-0.3 340,-0.1 -1,-0.2 0.543 121.9 21.9-122.2 -14.7 10.5 15.7 -27.0 53 41 A Q - 0 0 45 339,-0.2 -3,-2.7 17,-0.1 2,-0.3 -0.999 53.5-152.1-155.5 155.5 14.3 16.1 -26.8 54 42 A S E +EF 49 391B 0 337,-2.1 337,-2.4 -2,-0.3 -5,-0.2 -0.945 25.8 139.0-132.7 157.8 17.5 14.5 -25.7 55 43 A F E -E 48 0B 0 -7,-2.3 -7,-2.8 -2,-0.3 2,-0.3 -0.813 43.7 -75.4-171.9-165.8 20.8 15.8 -24.5 56 44 A L E -E 47 0B 0 95,-3.2 11,-0.5 -2,-0.2 2,-0.4 -0.849 22.1-160.0-120.3 152.2 23.6 15.0 -21.9 57 45 A A E -E 46 0B 0 -11,-2.6 -11,-2.8 -2,-0.3 2,-0.5 -0.990 13.2-149.8-127.9 146.0 24.1 15.5 -18.2 58 46 A T E -EG 45 65B 0 7,-2.9 7,-2.8 -2,-0.4 2,-0.6 -0.939 10.0-135.5-121.0 126.6 27.5 15.5 -16.6 59 47 A C E + G 0 64B 0 -15,-3.1 47,-3.0 -2,-0.5 2,-0.4 -0.717 31.9 165.4 -83.9 116.9 28.3 14.4 -13.0 60 48 A V E > -hG 106 63B 5 3,-2.9 3,-1.6 -2,-0.6 47,-0.2 -0.987 66.9 -18.0-133.6 120.8 30.6 16.8 -11.1 61 49 A N T 3 S- 0 0 84 45,-2.5 -1,-0.1 -2,-0.4 46,-0.1 0.894 128.0 -46.5 50.7 51.3 31.1 16.7 -7.3 62 50 A G T 3 S+ 0 0 36 1,-0.2 37,-3.0 44,-0.2 2,-0.4 0.427 118.7 107.4 76.7 -1.1 28.0 14.7 -6.5 63 51 A V E < -GI 60 98B 4 -3,-1.6 -3,-2.9 35,-0.2 2,-0.8 -0.936 62.9-143.3-115.5 133.6 25.8 16.8 -8.8 64 52 A C E -GI 59 97B 0 33,-3.2 33,-1.9 -2,-0.4 2,-0.3 -0.821 30.7-166.5 -90.5 107.1 24.3 15.8 -12.1 65 53 A W E +GI 58 96B 2 -7,-2.8 -7,-2.9 -2,-0.8 2,-0.3 -0.752 17.1 151.2-103.6 144.3 24.4 19.0 -14.2 66 54 A T E - I 0 95B 0 29,-2.3 29,-2.1 -2,-0.3 2,-0.4 -0.871 45.2 -68.6-151.1-173.1 22.8 19.8 -17.5 67 55 A V E >> - I 0 94B 0 -11,-0.5 4,-2.9 -2,-0.3 3,-1.1 -0.662 25.8-142.2 -86.9 136.1 21.5 22.7 -19.6 68 56 A Y H 3> S+ 0 0 76 25,-1.0 4,-2.9 -2,-0.4 -1,-0.1 0.881 102.8 60.0 -55.7 -40.3 18.4 24.6 -18.6 69 57 A H H 34 S+ 0 0 46 24,-0.2 -1,-0.2 1,-0.2 321,-0.1 0.691 114.8 38.1 -71.9 -11.1 17.3 24.8 -22.3 70 58 A G H <4 S+ 0 0 0 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.844 130.2 24.5 -94.7 -50.4 17.2 21.0 -22.3 71 59 A A H >< S- 0 0 0 -4,-2.9 3,-2.1 1,-0.2 -3,-0.2 0.638 78.9-172.7 -95.1 -15.8 15.9 20.1 -18.8 72 60 A G T 3< - 0 0 18 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.1 -0.280 68.9 -40.4 48.8-132.9 13.9 23.3 -18.0 73 61 A S T 3 S+ 0 0 93 15,-0.1 12,-0.3 22,-0.1 -1,-0.2 0.131 99.8 139.6-108.1 21.6 12.7 22.9 -14.3 74 62 A K < - 0 0 72 -3,-2.1 -72,-0.1 1,-0.1 2,-0.1 -0.188 52.7-114.7 -70.4 152.7 11.9 19.2 -14.6 75 63 A T - 0 0 41 9,-0.1 -72,-2.9 10,-0.1 2,-0.5 -0.382 26.5-122.2 -72.1 161.6 12.5 16.4 -12.1 76 64 A L B -aB 3 83A 0 7,-2.0 7,-3.5 -74,-0.2 -72,-0.2 -0.940 29.2-113.7-105.4 128.2 14.9 13.6 -13.0 77 65 A A + 0 0 3 -74,-2.9 -72,-0.2 -2,-0.5 -41,-0.2 -0.418 48.4 172.7 -58.6 133.6 13.3 10.1 -12.8 78 66 A G B > -k 36 0C 2 -43,-2.1 -41,-2.1 -2,-0.1 3,-1.5 -0.848 47.9 -95.3-142.5 170.8 14.9 8.2 -9.9 79 67 A P T 3 S+ 0 0 73 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.795 125.3 39.6 -64.0 -25.2 14.6 4.9 -7.9 80 68 A K T 3 S- 0 0 196 1,-0.5 -44,-0.1 -43,-0.1 -42,-0.1 0.176 130.8 -79.7-108.3 17.0 12.5 6.5 -5.2 81 69 A G S < S- 0 0 6 -3,-1.5 -1,-0.5 -46,-0.2 -46,-0.1 -0.514 83.9 -14.1 108.6 179.9 10.5 8.7 -7.6 82 70 A P - 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