==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 28-JUN-05 2A4G . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR A.ARASAPPAN,F.G.NJOROGE,T.Y.CHAN,F.BENNETT,S.L.BOGEN,K.CHEN, . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15778.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 67.8 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 . 143 38.6 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 . 9 2.4 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 . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 8.1 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 1 0 1 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 . 1 3 7 3 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 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 77 0, 0.0 2,-0.1 0, 0.0 281,-0.0 0.000 360.0 360.0 360.0 161.1 186.2 20.5 58.8 2 2 A P - 0 0 12 0, 0.0 2,-0.6 0, 0.0 322,-0.2 -0.381 360.0 -99.7 -78.7 160.5 187.0 18.0 56.0 3 3 A I + 0 0 15 320,-2.8 2,-0.3 319,-0.2 110,-0.1 -0.720 51.2 166.7 -81.7 116.1 189.4 15.1 56.2 4 4 A T - 0 0 16 -2,-0.6 2,-0.3 190,-0.5 192,-0.2 -0.962 10.3-172.8-128.4 148.9 192.7 16.2 54.5 5 5 A A - 0 0 12 106,-0.4 2,-0.3 -2,-0.3 189,-0.2 -0.986 9.6-166.5-143.6 151.6 196.0 14.4 54.8 6 6 A Y E -A 193 0A 20 187,-1.6 187,-3.3 -2,-0.3 2,-0.3 -0.984 12.1-143.9-137.8 149.1 199.6 14.9 53.8 7 7 A A E -A 192 0A 23 -2,-0.3 2,-0.4 185,-0.2 185,-0.2 -0.849 10.4-171.9-113.9 150.4 202.5 12.5 53.6 8 8 A Q E -A 191 0A 36 183,-2.3 183,-2.2 -2,-0.3 2,-0.5 -0.989 20.6-135.8-141.1 125.9 206.2 13.1 54.4 9 9 A Q E -A 190 0A 157 -2,-0.4 181,-0.3 181,-0.2 3,-0.1 -0.753 19.6-176.9 -82.2 129.4 209.0 10.6 53.7 10 10 A T + 0 0 40 179,-1.9 2,-0.3 -2,-0.5 180,-0.2 0.621 60.5 13.9-101.9 -19.3 211.4 10.4 56.7 11 11 A R - 0 0 50 178,-1.6 -1,-0.2 16,-0.0 2,-0.1 -0.992 64.2-126.3-159.4 152.9 214.0 8.0 55.4 12 12 A G > - 0 0 36 -2,-0.3 4,-2.8 -3,-0.1 5,-0.2 -0.284 42.0 -86.8 -90.2-180.0 215.4 6.2 52.4 13 13 A L H > S+ 0 0 140 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.888 124.3 42.6 -52.1 -51.0 216.1 2.6 51.5 14 14 A L H > S+ 0 0 129 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.874 115.3 48.4 -68.1 -39.5 219.6 2.4 53.0 15 15 A G H > S+ 0 0 24 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.903 111.3 52.5 -67.0 -37.4 218.7 4.3 56.2 16 16 A C H X S+ 0 0 10 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.958 108.5 50.0 -61.6 -50.0 215.7 2.0 56.5 17 17 A I H X S+ 0 0 76 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.898 111.6 46.6 -57.2 -45.8 217.9 -1.2 56.2 18 18 A I H X S+ 0 0 99 -4,-2.0 4,-3.1 1,-0.2 5,-0.3 0.951 115.2 47.4 -62.6 -45.6 220.5 -0.0 58.8 19 19 A T H X S+ 0 0 6 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.834 106.7 57.6 -63.8 -35.7 217.6 0.9 61.2 20 20 A S H < S+ 0 0 4 -4,-2.6 165,-2.6 -5,-0.2 -1,-0.2 0.951 115.1 37.3 -61.1 -46.6 215.9 -2.4 60.6 21 21 A L H < S+ 0 0 129 -4,-2.0 -2,-0.2 163,-0.2 -1,-0.2 0.952 121.1 42.1 -72.0 -53.3 219.0 -4.2 61.8 22 22 A T H < S- 0 0 78 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.859 90.3-149.8 -63.3 -35.1 220.1 -1.9 64.6 23 23 A G < + 0 0 0 -4,-2.4 43,-1.4 -5,-0.3 2,-0.6 0.568 59.0 118.9 74.4 8.6 216.5 -1.6 65.7 24 24 A R B -h 66 0B 121 41,-0.2 2,-0.6 -6,-0.2 -1,-0.2 -0.922 39.9-179.1-112.5 111.0 217.4 1.9 66.9 25 25 A D + 0 0 5 41,-2.1 44,-0.2 -2,-0.6 43,-0.1 -0.947 11.2 176.2-112.5 117.0 215.5 4.7 65.3 26 26 A K + 0 0 152 -2,-0.6 -1,-0.1 41,-0.1 40,-0.0 0.450 41.4 120.3 -95.9 -3.6 216.4 8.2 66.4 27 27 A N - 0 0 60 1,-0.1 2,-0.2 161,-0.1 -2,-0.1 -0.259 69.5-108.3 -63.1 149.0 214.1 10.1 63.9 28 28 A Q - 0 0 140 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.554 33.1-138.1 -79.4 143.1 211.4 12.3 65.3 29 29 A V + 0 0 17 60,-0.5 2,-0.3 -2,-0.2 162,-0.1 -0.825 28.3 160.8-108.2 144.8 207.9 11.1 65.0 30 30 A E + 0 0 74 -2,-0.4 61,-0.2 3,-0.1 162,-0.1 -0.969 34.6 47.1-154.0 150.8 204.7 13.0 64.0 31 31 A G S S- 0 0 6 59,-0.4 61,-2.7 -2,-0.3 162,-0.2 -0.220 72.4 -98.0 105.8 166.3 201.4 12.0 62.7 32 32 A E S S+ 0 0 0 160,-0.9 15,-3.0 59,-0.2 2,-0.4 0.727 107.2 44.0 -94.0 -32.7 198.5 9.6 63.3 33 33 A V E S-BC 46 192A 0 159,-1.6 159,-2.5 13,-0.2 2,-0.4 -0.944 72.5-153.8-117.9 138.4 199.6 7.1 60.6 34 34 A Q E -BC 45 191A 2 11,-2.9 11,-1.8 -2,-0.4 2,-0.7 -0.912 17.3-130.0-114.6 135.4 203.2 5.9 60.1 35 35 A I E -BC 44 190A 13 155,-2.2 154,-3.0 -2,-0.4 155,-1.1 -0.799 39.9-167.7 -82.2 118.9 204.5 4.7 56.8 36 36 A V E -BC 43 188A 0 7,-2.8 7,-3.2 -2,-0.7 2,-0.3 -0.841 13.7-179.4-118.9 146.2 206.2 1.5 57.8 37 37 A S E -BC 42 187A 14 150,-2.3 150,-3.0 -2,-0.3 2,-0.2 -0.960 13.2-170.6-141.6 161.5 208.6 -1.0 56.1 38 38 A T - 0 0 9 3,-1.9 148,-0.1 -2,-0.3 -21,-0.1 -0.697 54.9 -86.0-132.1-177.5 210.4 -4.2 56.6 39 39 A A S S+ 0 0 91 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.787 129.2 36.8 -67.5 -21.7 213.1 -5.7 54.3 40 40 A T S S+ 0 0 107 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.805 121.9 7.8-101.5 -34.7 210.3 -7.2 52.3 41 41 A Q - 0 0 83 17,-0.1 -3,-1.9 96,-0.0 2,-0.4 -0.991 51.2-136.8-152.1 161.4 207.4 -4.8 52.2 42 42 A T E +B 37 0A 52 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.941 37.0 137.3-121.6 136.2 206.1 -1.4 53.0 43 43 A F E -B 36 0A 3 -7,-3.2 -7,-2.8 -2,-0.4 2,-0.3 -0.689 44.1 -81.4-150.2-158.0 202.7 -0.6 54.5 44 44 A L E -B 35 0A 0 95,-2.6 11,-0.5 -9,-0.2 2,-0.3 -0.835 20.9-160.9-124.7 162.8 201.0 1.6 57.1 45 45 A A E -B 34 0A 0 -11,-1.8 -11,-2.9 -2,-0.3 2,-0.4 -0.985 13.0-150.7-140.8 140.0 200.5 1.6 60.9 46 46 A T E -BD 33 53A 0 7,-2.9 7,-2.9 -2,-0.3 2,-0.6 -0.959 8.8-138.8-121.2 132.1 197.9 3.6 62.7 47 47 A C E + D 0 52A 0 -15,-3.0 47,-2.7 -2,-0.4 2,-0.4 -0.779 29.0 169.7 -89.2 121.0 198.0 5.0 66.2 48 48 A I E > -eD 94 51A 4 3,-2.9 3,-2.1 -2,-0.6 47,-0.2 -0.999 68.1 -15.2-132.3 128.5 194.7 4.6 68.0 49 49 A N T 3 S- 0 0 99 45,-2.4 -1,-0.1 -2,-0.4 46,-0.1 0.854 129.8 -47.7 43.8 49.7 194.4 5.2 71.7 50 50 A G T 3 S+ 0 0 41 1,-0.2 37,-2.6 44,-0.2 2,-0.4 0.527 117.9 104.1 75.8 7.3 198.2 5.2 72.4 51 51 A V E < -DF 48 86A 10 -3,-2.1 -3,-2.9 35,-0.3 2,-0.9 -0.963 64.9-138.8-124.1 138.6 198.8 2.0 70.5 52 52 A C E -DF 47 85A 0 33,-3.1 33,-1.5 -2,-0.4 -5,-0.3 -0.832 31.9-172.0 -97.5 98.3 200.4 1.7 67.0 53 53 A W E +DF 46 84A 3 -7,-2.9 -7,-2.9 -2,-0.9 2,-0.3 -0.614 14.4 152.5 -92.9 153.8 198.4 -0.9 65.2 54 54 A T E - F 0 83A 0 29,-1.9 29,-1.6 -9,-0.2 2,-0.3 -0.911 48.6 -64.9-161.2-179.9 199.1 -2.6 61.8 55 55 A V E >> - F 0 82A 0 -11,-0.5 4,-2.9 -2,-0.3 3,-1.8 -0.619 28.4-144.4 -81.9 132.9 198.4 -5.8 59.9 56 56 A Y H 3> S+ 0 0 63 25,-1.7 4,-2.7 -2,-0.3 26,-0.1 0.871 101.9 65.1 -62.1 -34.6 200.0 -9.0 61.2 57 57 A H H 34 S+ 0 0 76 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.527 113.8 33.3 -67.1 -2.1 200.4 -10.1 57.6 58 58 A G H <4 S+ 0 0 1 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.720 127.9 32.7-115.3 -50.4 202.7 -7.1 57.2 59 59 A A H >< S- 0 0 0 -4,-2.9 3,-2.1 1,-0.2 -3,-0.2 0.701 80.2-173.7 -83.0 -22.6 204.5 -6.8 60.6 60 60 A G T 3< - 0 0 15 -4,-2.7 -1,-0.2 -5,-0.4 -2,-0.1 -0.388 67.5 -42.3 60.4-133.0 204.5 -10.5 61.4 61 61 A T T 3 S+ 0 0 102 15,-0.1 12,-0.3 22,-0.1 -1,-0.3 0.189 99.3 140.4-115.5 21.7 205.9 -10.8 65.0 62 62 A R < - 0 0 29 -3,-2.1 11,-0.2 1,-0.1 123,-0.1 -0.049 51.3-119.7 -64.1 158.2 208.6 -8.2 64.5 63 63 A T - 0 0 34 120,-0.2 123,-2.9 121,-0.1 2,-0.4 -0.419 29.0-117.5 -88.2 168.6 209.8 -5.5 66.9 64 64 A I E -jI 186 71B 6 7,-2.1 7,-1.8 121,-0.2 2,-0.4 -0.939 24.1-117.3-113.5 135.2 209.5 -1.8 66.0 65 65 A A E + I 0 70B 3 121,-2.6 123,-0.3 -2,-0.4 -41,-0.2 -0.586 45.7 166.1 -69.8 124.6 212.7 0.3 65.7 66 66 A S E > -hI 24 69B 22 -43,-1.4 -41,-2.1 3,-1.4 3,-1.9 -0.806 53.8 -93.8-132.9 172.5 212.5 3.1 68.3 67 67 A P T 3 S+ 0 0 58 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.768 127.3 49.7 -60.8 -21.4 215.0 5.5 69.8 68 68 A K T 3 S- 0 0 183 1,-0.4 -44,-0.1 -43,-0.1 -42,-0.1 0.354 124.6 -98.3 -97.9 6.4 215.6 3.1 72.6 69 69 A G E < S-I 66 0B 2 -3,-1.9 -3,-1.4 -46,-0.2 -1,-0.4 -0.717 76.8 -5.4 108.6-165.1 216.2 0.1 70.3 70 70 A P E -I 65 0B 70 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.350 61.1-150.7 -66.7 145.0 213.7 -2.6 69.3 71 71 A V E -I 64 0B 38 -7,-1.8 -7,-2.1 -2,-0.0 2,-0.2 -0.978 13.0-130.6-121.1 125.3 210.2 -2.6 70.9 72 72 A I - 0 0 133 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.484 35.4 -94.4 -73.6 144.3 208.3 -5.8 71.3 73 73 A Q - 0 0 18 -12,-0.3 12,-0.3 -11,-0.2 3,-0.1 -0.235 24.2-156.6 -59.4 141.6 204.7 -5.9 70.2 74 74 A M S S+ 0 0 94 10,-3.7 2,-0.4 1,-0.3 11,-0.2 0.784 82.7 23.9 -83.4 -42.1 202.2 -5.2 72.9 75 75 A Y E +G 84 0A 52 9,-1.9 9,-2.4 2,-0.0 2,-0.3 -0.970 62.7 175.8-128.8 143.2 199.4 -7.1 71.1 76 76 A T E +G 83 0A 62 -2,-0.4 2,-0.3 7,-0.2 7,-0.2 -0.959 4.4 168.6-146.6 122.3 199.7 -9.8 68.5 77 77 A N E >> -G 82 0A 20 5,-3.0 5,-2.0 -2,-0.3 4,-1.7 -0.717 12.2-177.6-142.8 92.0 196.6 -11.5 67.1 78 78 A V T 45S+ 0 0 86 -2,-0.3 -1,-0.1 1,-0.2 -21,-0.1 0.827 89.2 53.1 -55.1 -34.1 197.2 -13.7 64.1 79 79 A D T 45S+ 0 0 148 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.905 114.9 38.4 -69.5 -44.4 193.5 -14.4 64.0 80 80 A Q T 45S- 0 0 42 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.600 108.3-128.9 -80.0 -13.9 192.5 -10.7 64.0 81 81 A D T <5 + 0 0 12 -4,-1.7 -25,-1.7 1,-0.2 -24,-0.3 0.837 65.5 129.4 65.5 39.3 195.5 -10.1 61.7 82 82 A L E < +FG 55 77A 0 -5,-2.0 -5,-3.0 -27,-0.3 2,-0.3 -0.870 36.5 178.8-126.0 152.0 196.6 -7.4 64.1 83 83 A V E -FG 54 76A 0 -29,-1.6 -29,-1.9 -2,-0.3 2,-0.3 -0.955 10.7-168.5-145.0 147.7 199.8 -6.4 65.9 84 84 A G E -FG 53 75A 0 -9,-2.4 -10,-3.7 -2,-0.3 -9,-1.9 -0.995 7.6-174.9-143.8 140.2 200.3 -3.3 68.2 85 85 A W E -F 52 0A 0 -33,-1.5 -33,-3.1 -2,-0.3 -12,-0.1 -0.819 50.5 -78.6-123.8 163.9 203.3 -1.6 69.7 86 86 A P E -F 51 0A 58 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.444 63.7 -97.1 -63.6 140.5 203.2 1.3 72.1 87 87 A A - 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