==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 06-DEC-05 2F9V . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR S.L.BOGEN,S.RUAN,R.LIU,S.AGRAWAL,J.PICHARDO,A.PRONGAY, . 372 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 38.7 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 . 8 2.2 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 . 2 0.5 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 . 32 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 8.3 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 . 7 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 3 6 4 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 M 0 0 113 0, 0.0 2,-0.2 0, 0.0 196,-0.1 0.000 360.0 360.0 360.0 149.3 188.4 16.3 64.8 2 0 A G + 0 0 33 2,-0.2 147,-0.1 148,-0.0 0, 0.0 -0.651 360.0 8.4-161.6-139.7 185.4 16.4 62.4 3 1 A A S S+ 0 0 27 -2,-0.2 2,-0.1 2,-0.1 323,-0.1 -0.768 88.6 48.1-118.4 161.1 184.6 17.3 58.8 4 2 A P S S- 0 0 15 0, 0.0 2,-0.6 0, 0.0 322,-0.2 0.520 80.3-139.1 -72.4 147.3 185.4 17.9 56.1 5 3 A I + 0 0 8 320,-2.3 2,-0.4 -2,-0.1 110,-0.1 -0.671 32.0 168.3 -77.8 114.4 187.9 15.1 56.2 6 4 A T - 0 0 14 -2,-0.6 2,-0.3 190,-0.4 192,-0.2 -0.973 9.3-172.9-125.5 146.2 191.2 16.2 54.6 7 5 A A - 0 0 15 106,-0.4 2,-0.3 -2,-0.4 189,-0.2 -0.991 9.2-169.2-141.1 150.2 194.5 14.3 54.7 8 6 A Y E -A 195 0A 21 187,-1.3 187,-3.1 -2,-0.3 2,-0.3 -0.971 12.8-142.1-136.7 152.7 198.1 14.8 53.8 9 7 A A E -A 194 0A 27 -2,-0.3 2,-0.3 185,-0.2 185,-0.2 -0.817 9.9-170.4-115.9 154.6 201.1 12.5 53.6 10 8 A Q E -A 193 0A 41 183,-2.2 183,-1.8 -2,-0.3 2,-0.3 -0.969 18.1-139.0-144.8 122.2 204.7 13.0 54.4 11 9 A Q E +A 192 0A 160 -2,-0.3 181,-0.3 181,-0.2 3,-0.1 -0.683 22.9 174.2 -80.5 138.9 207.5 10.5 53.7 12 10 A T + 0 0 44 179,-2.9 2,-0.3 -2,-0.3 180,-0.2 0.526 59.5 29.5-120.2 -17.1 210.0 10.3 56.6 13 11 A R - 0 0 45 178,-1.9 -1,-0.3 176,-0.1 2,-0.2 -0.987 62.8-143.3-145.3 158.9 212.3 7.5 55.5 14 12 A G > - 0 0 36 -2,-0.3 4,-2.8 -3,-0.1 5,-0.2 -0.626 42.8 -82.6-114.3 175.7 213.7 5.9 52.4 15 13 A L H > S+ 0 0 144 1,-0.2 4,-2.0 -2,-0.2 5,-0.1 0.845 125.8 39.1 -44.0 -53.7 214.6 2.4 51.4 16 14 A L H > S+ 0 0 123 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.910 116.3 49.8 -69.3 -42.3 218.1 2.3 53.0 17 15 A G H > S+ 0 0 22 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.849 110.6 52.5 -64.9 -32.3 217.1 4.2 56.2 18 16 A C H X S+ 0 0 8 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.952 109.7 48.0 -68.9 -45.4 214.1 1.8 56.5 19 17 A I H X S+ 0 0 72 -4,-2.0 4,-2.7 -5,-0.2 5,-0.2 0.927 112.9 46.9 -61.4 -49.6 216.3 -1.3 56.3 20 18 A I H X S+ 0 0 94 -4,-2.5 4,-3.4 1,-0.2 5,-0.4 0.961 116.1 45.5 -57.3 -48.2 218.9 -0.0 58.8 21 19 A T H X S+ 0 0 6 -4,-2.2 4,-2.6 -5,-0.2 5,-0.2 0.860 109.6 55.9 -64.7 -34.0 216.1 1.0 61.2 22 20 A S H < S+ 0 0 7 -4,-2.7 165,-2.3 2,-0.2 -1,-0.2 0.967 115.9 36.9 -62.8 -49.7 214.4 -2.3 60.6 23 21 A L H < S+ 0 0 134 -4,-2.7 -2,-0.2 163,-0.2 -3,-0.2 0.962 122.3 41.7 -68.0 -54.5 217.5 -4.2 61.6 24 22 A T H < S- 0 0 82 -4,-3.4 -3,-0.2 -5,-0.2 -1,-0.2 0.888 91.8-149.9 -61.7 -37.5 218.6 -1.9 64.4 25 23 A G < + 0 0 0 -4,-2.6 43,-1.2 -5,-0.4 2,-0.6 0.656 58.7 117.8 75.2 15.3 215.0 -1.6 65.6 26 24 A R B +h 68 0B 126 -5,-0.2 2,-0.6 41,-0.2 -1,-0.2 -0.922 37.0 175.5-121.3 106.1 215.9 1.9 66.8 27 25 A D + 0 0 8 41,-1.4 43,-0.1 -2,-0.6 44,-0.0 -0.922 9.3 176.2-112.1 107.7 214.0 4.8 65.2 28 26 A K + 0 0 145 -2,-0.6 -1,-0.1 40,-0.1 3,-0.1 0.384 40.2 127.0 -90.4 4.2 214.8 8.2 66.7 29 27 A N - 0 0 60 1,-0.1 2,-0.2 161,-0.1 -2,-0.1 -0.206 68.4-102.9 -62.8 152.3 212.7 10.0 64.1 30 28 A Q - 0 0 130 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.524 37.2-152.1 -75.1 136.9 209.9 12.5 65.1 31 29 A V + 0 0 14 60,-0.4 2,-0.3 -2,-0.2 162,-0.1 -0.964 22.3 161.1-119.9 131.6 206.5 11.0 64.8 32 30 A E + 0 0 79 -2,-0.4 61,-0.2 3,-0.1 162,-0.1 -0.955 32.3 47.2-139.6 160.5 203.3 12.9 64.1 33 31 A G S S- 0 0 6 59,-0.5 61,-2.1 -2,-0.3 162,-0.2 -0.198 74.1 -95.5 98.9 168.5 199.8 12.1 62.9 34 32 A E S S+ 0 0 0 160,-0.7 15,-3.2 59,-0.2 2,-0.4 0.651 107.0 49.7 -99.1 -20.1 197.1 9.5 63.5 35 33 A V E S-BC 48 194A 0 159,-1.5 159,-2.7 13,-0.2 2,-0.5 -0.988 71.6-157.3-124.3 125.4 198.0 7.2 60.6 36 34 A Q E -BC 47 193A 1 11,-2.9 11,-1.9 -2,-0.4 2,-0.7 -0.896 17.0-132.7-105.8 128.3 201.6 5.9 60.2 37 35 A I E -BC 46 192A 11 155,-1.4 154,-2.7 -2,-0.5 155,-1.6 -0.721 38.3-164.4 -78.8 115.8 202.9 4.7 56.8 38 36 A V E -BC 45 190A 0 7,-2.5 7,-2.7 -2,-0.7 2,-0.3 -0.779 14.1-177.7-111.8 151.3 204.6 1.5 57.9 39 37 A S E -BC 44 189A 17 150,-2.4 150,-3.3 -2,-0.3 2,-0.2 -0.972 13.8-174.9-147.6 157.6 207.0 -0.8 56.2 40 38 A T - 0 0 5 3,-1.9 148,-0.1 -2,-0.3 -21,-0.1 -0.728 53.4 -92.5-133.4 180.0 209.0 -4.1 56.6 41 39 A A S S+ 0 0 94 -2,-0.2 3,-0.1 1,-0.1 -22,-0.1 0.772 127.0 46.0 -70.3 -19.7 211.6 -5.5 54.2 42 40 A T S S- 0 0 103 1,-0.2 2,-0.3 18,-0.1 -1,-0.1 0.975 122.4 -16.1 -83.3 -68.4 208.7 -7.4 52.7 43 41 A Q - 0 0 79 17,-0.2 -3,-1.9 96,-0.0 2,-0.4 -0.838 52.3-126.0-139.6 171.6 205.8 -4.9 52.2 44 42 A T E +B 39 0A 49 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.952 38.5 137.0-125.2 143.5 204.5 -1.5 53.1 45 43 A F E -B 38 0A 2 -7,-2.7 -7,-2.5 -2,-0.4 2,-0.3 -0.729 44.9 -77.4-157.5-159.7 201.1 -0.7 54.5 46 44 A L E -B 37 0A 0 95,-2.7 11,-0.6 -9,-0.2 2,-0.4 -0.865 20.2-161.6-123.7 159.8 199.4 1.5 57.2 47 45 A A E -BD 36 56A 0 -11,-1.9 -11,-2.9 -2,-0.3 2,-0.4 -0.994 15.8-152.4-135.7 133.7 198.9 1.4 60.9 48 46 A T E -BD 35 55A 0 7,-2.9 7,-3.1 -2,-0.4 2,-0.6 -0.913 10.0-135.3-115.2 134.7 196.3 3.6 62.6 49 47 A C E + D 0 54A 0 -15,-3.2 47,-3.1 -2,-0.4 2,-0.4 -0.781 29.8 169.1 -90.2 118.7 196.3 5.0 66.1 50 48 A I E > -eD 96 53A 4 3,-2.8 3,-1.8 -2,-0.6 47,-0.2 -0.994 69.0 -15.3-130.9 124.0 193.0 4.5 68.0 51 49 A N T 3 S- 0 0 91 45,-2.0 -1,-0.1 -2,-0.4 46,-0.1 0.908 129.3 -48.0 49.3 55.0 192.8 5.2 71.7 52 50 A G T 3 S+ 0 0 43 44,-0.2 37,-2.5 1,-0.1 2,-0.5 0.462 117.8 106.6 71.6 1.0 196.5 5.2 72.3 53 51 A V E < -DF 50 88A 10 -3,-1.8 -3,-2.8 35,-0.2 2,-1.1 -0.957 64.6-140.1-118.7 132.2 197.1 2.0 70.4 54 52 A C E -DF 49 87A 0 33,-2.5 33,-1.7 -2,-0.5 -5,-0.3 -0.728 30.7-167.0 -90.1 97.4 198.8 1.8 67.0 55 53 A W E +DF 48 86A 2 -7,-3.1 -7,-2.9 -2,-1.1 2,-0.3 -0.591 14.5 161.0 -91.2 145.3 196.8 -0.8 65.2 56 54 A T E -DF 47 85A 0 29,-2.2 29,-1.7 -9,-0.3 2,-0.3 -0.940 43.3 -78.0-149.9 175.7 197.6 -2.5 61.9 57 55 A V E >> - F 0 84A 1 -11,-0.6 4,-2.2 -2,-0.3 3,-1.4 -0.554 28.7-140.5 -83.2 133.5 196.8 -5.6 59.9 58 56 A Y H 3> S+ 0 0 60 25,-2.0 4,-2.1 -2,-0.3 26,-0.1 0.816 98.8 66.1 -61.6 -33.2 198.4 -9.0 60.9 59 57 A H H 34 S+ 0 0 77 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.473 113.5 32.8 -70.6 0.9 199.0 -10.0 57.3 60 58 A G H <4 S+ 0 0 2 -3,-1.4 -17,-0.2 2,-0.1 -2,-0.2 0.700 126.7 34.3-117.6 -53.6 201.5 -7.2 57.1 61 59 A A H >< S- 0 0 0 -4,-2.2 3,-2.5 1,-0.2 -3,-0.2 0.644 80.3-176.1 -80.4 -15.8 203.1 -6.8 60.5 62 60 A G T 3< - 0 0 13 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.1 -0.336 68.0 -45.2 52.6-127.6 203.0 -10.5 61.3 63 61 A T T 3 S+ 0 0 96 -3,-0.1 -1,-0.3 15,-0.1 12,-0.3 0.097 100.1 135.7-121.8 23.3 204.2 -10.7 64.8 64 62 A R < - 0 0 31 -3,-2.5 2,-0.2 1,-0.1 123,-0.1 -0.136 54.8-112.4 -67.6 164.6 207.2 -8.3 64.3 65 63 A T - 0 0 34 120,-0.2 123,-3.0 121,-0.2 2,-0.5 -0.544 27.6-114.9 -94.1 159.5 208.2 -5.5 66.8 66 64 A I E -jI 188 73B 7 7,-2.4 7,-1.8 121,-0.2 2,-0.3 -0.864 27.5-120.1-100.1 133.2 207.9 -1.8 65.9 67 65 A A E + I 0 72B 3 121,-2.7 123,-0.3 -2,-0.5 -41,-0.2 -0.547 43.2 170.1 -70.6 125.7 211.1 0.2 65.7 68 66 A S E > -hI 26 71B 23 -43,-1.2 3,-1.8 3,-1.1 -41,-1.4 -0.793 51.9 -95.7-130.5 172.2 211.0 2.9 68.3 69 67 A P T 3 S+ 0 0 61 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.628 125.7 50.2 -65.5 -7.1 213.5 5.4 69.7 70 68 A K T 3 S- 0 0 181 1,-0.6 -44,-0.1 -43,-0.1 -42,-0.1 0.024 125.2 -89.4-116.1 25.6 214.0 3.0 72.5 71 69 A G E < S-I 68 0B 3 -3,-1.8 -3,-1.1 -46,-0.1 -1,-0.6 -0.431 79.0 -16.7 96.0-176.0 214.6 -0.1 70.5 72 70 A P E -I 67 0B 69 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.293 61.1-145.7 -63.5 146.2 212.0 -2.6 69.2 73 71 A V E -I 66 0B 39 -7,-1.8 -7,-2.4 15,-0.0 2,-0.1 -0.981 13.2-131.5-118.4 123.4 208.7 -2.5 70.9 74 72 A I - 0 0 136 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.413 35.6 -92.5 -70.3 150.1 206.8 -5.8 71.3 75 73 A Q - 0 0 22 -12,-0.3 12,-0.3 1,-0.1 3,-0.1 -0.275 21.3-154.8 -65.4 146.4 203.2 -5.9 70.3 76 74 A M S S+ 0 0 90 10,-3.4 2,-0.3 1,-0.3 11,-0.2 0.691 84.0 20.7 -86.9 -33.3 200.5 -5.2 72.9 77 75 A Y E +G 86 0A 49 9,-2.1 9,-2.1 2,-0.0 2,-0.4 -0.997 60.0 178.4-141.6 139.2 197.9 -7.2 70.9 78 76 A T E +G 85 0A 67 -2,-0.3 7,-0.2 7,-0.3 3,-0.1 -0.990 6.2 168.5-137.1 134.7 198.2 -10.0 68.3 79 77 A N E >> -G 84 0A 33 5,-2.3 4,-2.2 -2,-0.4 5,-1.6 -0.484 10.8-177.0-152.6 79.3 195.1 -11.7 66.9 80 78 A V T 45S+ 0 0 85 1,-0.3 -1,-0.1 2,-0.2 -22,-0.1 0.781 87.9 50.4 -46.8 -35.7 195.8 -13.8 63.9 81 79 A D T 45S+ 0 0 154 1,-0.2 -1,-0.3 2,-0.1 -2,-0.0 0.941 115.2 38.9 -72.7 -48.0 192.1 -14.6 63.5 82 80 A Q T 45S- 0 0 58 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.623 109.3-126.2 -75.1 -14.0 190.9 -10.9 63.7 83 81 A D T <5 + 0 0 10 -4,-2.2 -25,-2.0 1,-0.3 2,-0.3 0.817 65.4 134.0 70.2 39.4 194.0 -10.1 61.6 84 82 A L E < +FG 57 79A 0 -5,-1.6 -5,-2.3 -27,-0.3 2,-0.3 -0.896 30.9 168.5-125.6 145.8 195.0 -7.5 64.1 85 83 A V E -FG 56 78A 0 -29,-1.7 -29,-2.2 -2,-0.3 2,-0.3 -0.943 12.5-170.1-143.8 153.3 198.1 -6.5 66.0 86 84 A G E -FG 55 77A 0 -9,-2.1 -10,-3.4 -2,-0.3 -9,-2.1 -0.977 7.1-170.9-152.6 135.4 198.6 -3.4 68.0 87 85 A W E -F 54 0A 0 -33,-1.7 -33,-2.5 -2,-0.3 2,-0.2 -0.743 50.3 -77.9-115.5 166.5 201.7 -1.7 69.6 88 86 A P E -F 53 0A 57 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.529 62.5-100.5 -66.7 137.1 201.6 1.2 72.0 89 87 A A - 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