==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-AUG-12 4B6F . COMPND 2 MOLECULE: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS (ISOLATE BK); . AUTHOR S.M.SAALAU-BETHELL,A.J.WOODHEAD,G.CHESSARI,M.G.CARR,J.COYLE, . 1287 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 856 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 145 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 185 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 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 . 102 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 111 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 256 19.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.4 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 1 2 0 4 6 4 1 4 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 15 4 2 8 8 1 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 3 9 5 10 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 ANTIPARALLEL BRIDGES PER LADDER . 4 5 0 0 2 2 1 3 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 3 A I 0 0 28 0, 0.0 2,-0.3 0, 0.0 645,-0.1 0.000 360.0 360.0 360.0 116.0 11.2 19.3 -68.2 2 4 A T - 0 0 79 644,-0.4 640,-2.9 643,-0.1 2,-0.3 -0.959 360.0-167.7-142.2 157.8 14.8 19.8 -67.1 3 5 A A E -A 641 0A 22 106,-0.5 2,-0.3 -2,-0.3 638,-0.2 -0.943 11.4-175.0-147.4 158.0 16.5 21.7 -64.3 4 6 A Y E -A 640 0A 96 636,-2.0 636,-4.1 -2,-0.3 2,-0.3 -0.966 21.7-123.8-153.3 167.0 19.7 23.0 -62.8 5 7 A S E -A 639 0A 37 -2,-0.3 991,-0.5 634,-0.3 2,-0.4 -0.796 9.0-159.5-124.4 153.3 20.7 24.8 -59.7 6 8 A Q E -A 638 0A 43 632,-2.8 632,-2.1 -2,-0.3 2,-0.7 -0.997 16.6-141.4-130.5 126.5 22.4 27.9 -58.6 7 9 A Q E +A 637 0A 91 989,-2.1 630,-0.3 -2,-0.4 3,-0.1 -0.810 21.8 178.5 -86.1 115.4 24.0 28.4 -55.1 8 10 A T + 0 0 26 628,-1.3 2,-0.3 -2,-0.7 629,-0.2 0.443 59.7 31.0 -99.7 -4.8 23.2 32.0 -54.2 9 11 A R - 0 0 43 627,-1.5 -1,-0.1 5,-0.0 2,-0.1 -0.991 66.8-133.9-151.5 151.7 24.8 32.2 -50.7 10 12 A G > - 0 0 43 -2,-0.3 4,-1.0 -3,-0.1 5,-0.1 -0.213 42.7 -90.2 -90.8-172.3 27.6 30.7 -48.7 11 13 A L H > S+ 0 0 107 2,-0.2 4,-0.9 1,-0.2 5,-0.1 0.809 125.1 42.6 -73.4 -31.6 27.6 29.3 -45.2 12 14 A L H >> S+ 0 0 51 2,-0.2 4,-2.7 1,-0.2 3,-0.6 0.927 110.4 53.4 -80.6 -48.8 28.4 32.6 -43.5 13 15 A G H 3> S+ 0 0 21 1,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.822 109.9 53.7 -52.7 -29.3 26.1 34.8 -45.6 14 16 A C H 3X S+ 0 0 9 -4,-1.0 4,-1.9 2,-0.2 -1,-0.3 0.825 108.3 45.1 -77.8 -34.9 23.4 32.4 -44.6 15 17 A I H -eD 92 49A 2 3,-4.0 3,-1.9 -2,-0.6 47,-0.2 -0.995 61.7 -10.2-135.8 133.9 3.0 29.4 -56.2 47 49 A N T 3 S- 0 0 64 45,-1.5 -1,-0.1 -2,-0.4 3,-0.1 0.811 128.8 -55.2 47.0 40.4 0.3 32.0 -56.9 48 50 A G T 3 S+ 0 0 36 44,-0.3 37,-2.3 1,-0.3 2,-0.4 0.385 120.3 106.8 82.9 -5.5 2.5 34.6 -55.3 49 51 A V E < -DF 46 84A 2 -3,-1.9 -3,-4.0 35,-0.2 2,-0.9 -0.898 66.7-137.4-107.4 141.0 2.9 32.6 -52.1 50 52 A C E -DF 45 83A 9 33,-3.2 33,-1.8 -2,-0.4 -5,-0.3 -0.810 30.4-165.2-100.2 99.0 6.1 30.9 -51.3 51 53 A W E +DF 44 82A 0 -7,-2.4 -7,-1.5 -2,-0.9 2,-0.3 -0.493 18.8 151.9 -93.2 154.3 5.2 27.5 -50.0 52 54 A T E - F 0 81A 0 29,-2.4 29,-2.9 -9,-0.2 2,-0.2 -0.956 45.7 -73.3-163.2 177.6 7.2 24.8 -48.1 53 55 A V >> - 0 0 0 -11,-0.4 4,-2.1 -2,-0.3 3,-0.6 -0.538 26.3-138.4 -86.3 145.0 6.7 22.0 -45.5 54 56 A Y H 3> S+ 0 0 0 25,-0.4 4,-3.0 1,-0.2 -1,-0.1 0.891 101.5 62.4 -67.6 -38.5 6.0 22.6 -41.9 55 57 A H H 34 S+ 0 0 30 1,-0.2 -1,-0.2 2,-0.2 25,-0.1 0.760 113.2 36.2 -61.0 -24.6 8.4 19.8 -40.8 56 58 A G H <4 S+ 0 0 5 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.898 129.4 28.8 -85.1 -46.7 11.3 21.8 -42.3 57 59 A A H >< S- 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.576 76.8-173.7-101.2 -19.6 10.3 25.3 -41.6 58 60 A G T 3< - 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.1 -0.262 68.7 -42.2 53.7-134.2 8.2 25.3 -38.4 59 61 A S T 3 S+ 0 0 32 267,-0.1 12,-0.4 22,-0.0 -1,-0.3 0.365 97.0 141.6-103.2 7.2 6.8 28.7 -37.7 60 62 A K < - 0 0 55 -3,-1.6 572,-0.1 1,-0.1 2,-0.0 0.054 51.7-116.7 -57.5 150.9 10.1 30.5 -38.6 61 63 A T - 0 0 42 570,-0.2 572,-2.9 9,-0.1 2,-0.5 -0.264 25.1-121.9 -73.9 174.2 10.1 33.8 -40.5 62 64 A L B -Ij 69 633C 6 7,-2.1 7,-2.9 570,-0.3 572,-0.2 -0.988 25.2-115.2-127.6 117.7 11.6 34.1 -43.9 63 65 A A + 0 0 6 570,-2.1 -41,-0.3 -2,-0.5 572,-0.1 -0.179 47.6 166.6 -51.2 140.8 14.4 36.6 -44.5 64 66 A G B -h 22 0B 1 -43,-1.9 -41,-1.2 -47,-0.1 3,-0.4 -0.941 49.2 -79.5-153.2 175.0 13.4 39.3 -46.9 65 67 A P S S+ 0 0 42 0, 0.0 -43,-0.1 0, 0.0 -2,-0.0 0.782 127.7 23.5 -46.6 -44.1 14.3 42.8 -48.4 66 68 A K S S- 0 0 181 1,-0.4 -44,-0.1 -45,-0.1 -42,-0.1 0.540 129.8 -67.7-104.7 -8.2 13.0 44.8 -45.5 67 69 A G S S- 0 0 11 -3,-0.4 -1,-0.4 -46,-0.2 -44,-0.2 -0.930 85.4 -10.4 146.8-173.7 13.2 42.1 -42.7 68 70 A P - 0 0 68 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.309 59.5-140.0 -58.3 132.0 11.8 38.9 -41.6 69 71 A I B -I 62 0C 33 -7,-2.9 -7,-2.1 -48,-0.1 2,-0.1 -0.866 19.0-133.5 -93.7 125.8 8.6 37.9 -43.6 70 72 A T - 0 0 107 -2,-0.5 14,-0.5 -9,-0.2 2,-0.2 -0.442 28.7 -95.3 -78.0 149.9 6.0 36.4 -41.3 71 73 A Q E -G 83 0A 19 -12,-0.4 12,-0.3 1,-0.2 -1,-0.1 -0.475 31.6-168.4 -66.4 132.3 4.2 33.2 -42.3 72 74 A M E S+ 0 0 43 10,-2.4 2,-0.3 1,-0.3 11,-0.2 0.916 74.6 27.2 -81.9 -51.7 0.9 34.1 -44.0 73 75 A Y E +G 82 0A 23 9,-2.0 9,-2.6 2,-0.0 2,-0.3 -0.876 59.0 175.6-115.8 146.9 -0.4 30.5 -43.9 74 76 A T E +G 81 0A 61 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.900 3.8 170.9-147.0 113.1 0.4 27.6 -41.6 75 77 A N E >>> -G 80 0A 45 5,-3.5 5,-1.8 -2,-0.3 4,-1.4 -0.758 5.4-179.8-124.3 83.8 -1.5 24.3 -41.9 76 78 A V T 345S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.2 249,-0.1 0.684 81.8 59.3 -58.4 -16.4 0.2 21.8 -39.6 77 79 A D T 345S+ 0 0 59 1,-0.2 -1,-0.2 3,-0.1 446,-0.1 0.910 112.4 35.7 -77.6 -44.9 -2.3 19.2 -40.7 78 80 A Q T <45S- 0 0 76 -3,-0.5 -2,-0.2 2,-0.2 -1,-0.2 0.577 111.2-122.1 -78.3 -11.6 -1.4 19.4 -44.4 79 81 A D T <5 + 0 0 14 -4,-1.4 -25,-0.4 1,-0.2 2,-0.4 0.922 69.4 134.7 64.3 52.4 2.3 19.9 -43.4 80 82 A L E < + G 0 75A 1 -5,-1.8 -5,-3.5 -27,-0.3 2,-0.3 -0.990 31.1 171.1-142.1 126.4 2.2 23.2 -45.3 81 83 A V E -FG 52 74A 0 -29,-2.9 -29,-2.4 -2,-0.4 2,-0.3 -0.948 10.7-165.6-133.2 159.4 3.3 26.7 -44.6 82 84 A G E -FG 51 73A 0 -9,-2.6 -10,-2.4 -2,-0.3 -9,-2.0 -0.990 10.0-165.9-150.7 135.5 3.5 29.8 -46.8 83 85 A W E -FG 50 71A 2 -33,-1.8 -33,-3.2 -2,-0.3 2,-0.4 -0.844 40.7 -98.0-107.4 155.5 5.0 33.3 -46.9 84 86 A Q E -F 49 0A 117 -14,-0.5 -35,-0.2 -2,-0.3 -36,-0.1 -0.606 44.0-117.4 -71.1 124.1 4.1 36.1 -49.2 85 87 A A - 0 0 15 -37,-2.3 -1,-0.1 -2,-0.4 3,-0.1 -0.361 31.2-107.2 -58.6 133.2 6.7 36.1 -52.1 86 88 A P > - 0 0 23 0, 0.0 3,-1.1 0, 0.0 -59,-0.1 -0.526 50.8 -90.7 -58.3 133.2 8.6 39.4 -52.1 87 89 A P T 3 S+ 0 0 130 0, 0.0 2,-0.1 0, 0.0 -60,-0.1 -0.252 116.6 41.1 -60.3 130.0 7.3 41.4 -55.2 88 90 A G T 3 S+ 0 0 62 1,-0.4 -3,-0.0 -3,-0.1 -62,-0.0 -0.664 81.8 118.5 125.6 -76.2 9.5 40.4 -58.2 89 91 A A < - 0 0 20 -3,-1.1 -1,-0.4 -2,-0.1 -61,-0.2 0.172 64.6-123.7 -26.5 126.5 9.8 36.6 -57.5 90 92 A R - 0 0 150 -61,-0.7 2,-0.4 -63,-0.3 -45,-0.1 -0.301 25.0-151.2 -70.0 163.8 8.3 34.5 -60.3 91 93 A S - 0 0 41 -44,-0.0 -45,-0.2 -47,-0.0 2,-0.1 -0.981 10.1-132.7-133.8 143.5 5.6 32.0 -59.3 92 94 A L B -e 46 0A 11 -47,-2.8 -45,-1.5 -2,-0.4 -44,-0.3 -0.310 29.7-139.6 -70.9 178.2 4.6 28.7 -60.8 93 95 A T - 0 0 65 53,-0.3 55,-2.5 -47,-0.2 3,-0.1 -0.969 21.3 -88.5-141.3 157.0 0.9 28.3 -61.4 94 96 A P B -k 148 0D 22 0, 0.0 2,-0.2 0, 0.0 55,-0.2 -0.120 46.4 -95.1 -62.7 159.8 -1.5 25.3 -60.9 95 97 A C - 0 0 34 53,-1.3 3,-0.2 52,-0.2 53,-0.0 -0.528 25.0-153.9 -68.2 144.4 -2.3 22.7 -63.5 96 98 A T S S+ 0 0 123 1,-0.2 -1,-0.1 -2,-0.2 2,-0.1 0.384 79.8 21.1-105.7 2.8 -5.4 23.4 -65.5 97 99 A C S S- 0 0 104 2,-0.1 -1,-0.2 0, 0.0 0, 0.0 -0.456 88.7-109.8-172.1 98.0 -6.3 19.7 -66.4 98 100 A G + 0 0 75 -3,-0.2 2,-0.4 -2,-0.1 51,-0.0 0.038 36.6 177.0 -36.0 92.7 -5.1 16.6 -64.5 99 101 A S - 0 0 49 2,-0.2 -2,-0.1 1,-0.1 17,-0.1 -0.889 25.7-143.0 -86.5 134.6 -2.6 14.8 -66.7 100 102 A S S S+ 0 0 41 -2,-0.4 16,-2.3 15,-0.1 2,-0.3 0.675 73.2 98.3 -79.5 -17.3 -1.3 11.8 -64.6 101 103 A D E -L 115 0D 80 14,-0.2 2,-0.3 12,-0.0 14,-0.2 -0.589 60.0-178.3 -71.8 129.7 2.2 12.0 -65.9 102 104 A L E -L 114 0D 1 12,-1.9 12,-1.6 -2,-0.3 2,-0.3 -0.806 24.0-149.5-133.7 166.4 4.2 13.9 -63.3 103 105 A Y E -LM 113 142D 64 39,-1.5 39,-3.1 -2,-0.3 2,-0.4 -0.895 6.5-157.1-148.1 109.8 7.6 15.2 -62.6 104 106 A L E -LM 112 141D 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.6 -0.701 10.6-148.6 -86.9 133.3 9.3 15.6 -59.3 105 107 A V E -L 111 0D 0 35,-2.0 6,-0.2 -2,-0.4 2,-0.2 -0.920 14.8-157.0-104.1 121.7 12.2 18.1 -59.0 106 108 A T > - 0 0 0 4,-2.9 3,-1.9 -2,-0.6 27,-0.1 -0.502 30.9-108.2 -94.1 162.0 14.8 17.1 -56.4 107 109 A R T 3 S+ 0 0 63 1,-0.3 -1,-0.1 -2,-0.2 531,-0.1 0.687 119.7 65.9 -65.7 -15.9 17.2 19.5 -54.7 108 110 A H T 3 S- 0 0 92 24,-0.2 -1,-0.3 2,-0.1 -103,-0.1 0.167 120.8-111.7 -85.6 14.4 19.9 18.0 -56.8 109 111 A A S < S+ 0 0 13 -3,-1.9 -106,-0.5 1,-0.2 2,-0.2 0.634 73.8 140.4 61.7 17.5 18.1 19.6 -59.8 110 112 A D - 0 0 30 -108,-0.1 -4,-2.9 -4,-0.1 2,-0.5 -0.582 44.7-146.2 -83.8 156.4 17.2 16.1 -61.0 111 113 A V E -L 105 0D 37 -6,-0.2 -6,-0.2 -2,-0.2 -108,-0.0 -0.991 16.7-168.6-129.0 117.4 13.7 15.6 -62.4 112 114 A I E -L 104 0D 4 -8,-3.0 -8,-2.3 -2,-0.5 -2,-0.0 -0.937 21.0-117.9-128.3 120.9 12.2 12.3 -61.7 113 115 A P E -L 103 0D 58 0, 0.0 12,-1.5 0, 0.0 13,-0.5 -0.259 31.0-175.2 -67.0 138.7 9.1 10.9 -63.3 114 116 A V E -LN 102 124D 2 -12,-1.6 -12,-1.9 10,-0.2 2,-0.7 -0.974 20.8-137.8-134.6 137.3 6.1 10.0 -61.1 115 117 A R E -LN 101 123D 86 8,-2.9 8,-2.2 -2,-0.3 -14,-0.2 -0.873 27.5-124.7-101.4 114.3 2.7 8.4 -61.9 116 118 A R E + N 0 122D 54 -16,-2.3 6,-0.3 -2,-0.7 2,-0.1 -0.317 32.9 174.6 -60.9 127.9 -0.2 10.1 -60.1 117 119 A R - 0 0 162 4,-3.1 3,-0.2 1,-0.3 2,-0.2 -0.597 57.8 -29.6-136.5 63.7 -2.1 7.5 -58.1 118 120 A G S > S- 0 0 39 1,-0.2 3,-0.9 -2,-0.1 -1,-0.3 -0.500 96.1 -43.3 111.2-177.3 -4.8 9.4 -56.2 119 121 A D T 3 S+ 0 0 138 1,-0.3 -1,-0.2 -2,-0.2 -3,-0.0 0.753 132.6 1.3 -65.7 -28.5 -5.3 12.8 -54.7 120 122 A S T 3 S+ 0 0 36 -3,-0.2 47,-1.3 48,-0.1 2,-0.3 -0.082 112.7 86.7-154.6 41.2 -1.9 13.2 -53.2 121 123 A R E < + O 0 166D 95 -3,-0.9 -4,-3.1 45,-0.2 2,-0.3 -0.996 40.7 172.2-142.4 141.8 0.1 10.1 -54.0 122 124 A G E -NO 116 165D 1 43,-1.8 43,-3.6 -2,-0.3 2,-0.4 -0.986 24.2-129.8-147.5 150.8 2.2 9.2 -57.0 123 125 A S E -NO 115 164D 24 -8,-2.2 -8,-2.9 -2,-0.3 2,-0.3 -0.817 22.6-116.8-107.0 138.9 4.5 6.3 -57.6 124 126 A L E -N 114 0D 10 39,-0.7 -10,-0.2 -2,-0.4 -1,-0.0 -0.574 11.5-147.3 -69.7 126.5 8.1 6.4 -58.8 125 127 A L E S+ 0 0 103 -12,-1.5 -1,-0.2 -2,-0.3 -11,-0.1 0.820 99.0 35.7 -59.8 -34.2 8.4 4.8 -62.2 126 128 A S E S- 0 0 81 -13,-0.5 -1,-0.3 -3,-0.0 36,-0.1 -0.971 90.9-137.8-120.6 112.7 11.9 3.9 -60.9 127 129 A P E + 0 0 41 0, 0.0 36,-0.2 0, 0.0 1124,-0.0 -0.318 28.6 179.1 -58.6 150.3 12.2 3.2 -57.2 128 130 A R E - 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