==== 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 29-JUN-05 2A4Q . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE'; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR K.X.CHEN,F.G.NJOROGE,A.PRONGAY,J.PICHARDO,V.MADISON, . 370 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15759.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 68.1 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 . 141 38.1 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 . 1 0.3 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 . 31 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 3 0 0 2 0 0 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 . 2 3 6 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 2 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 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 65 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 166.1 186.9 20.4 58.9 2 2 A P - 0 0 4 0, 0.0 2,-0.5 0, 0.0 322,-0.2 -0.399 360.0 -94.8 -75.2 159.5 187.3 18.1 55.9 3 3 A I + 0 0 15 320,-2.6 2,-0.3 319,-0.2 110,-0.1 -0.639 52.6 168.9 -77.3 122.1 189.9 15.3 56.1 4 4 A T - 0 0 12 190,-0.5 2,-0.3 -2,-0.5 192,-0.3 -0.952 7.4-177.7-131.0 154.1 193.2 16.4 54.6 5 5 A A - 0 0 13 106,-0.4 2,-0.3 -2,-0.3 189,-0.2 -0.994 10.4-163.9-151.6 152.0 196.6 14.6 54.8 6 6 A Y E -A 193 0A 18 187,-1.4 187,-2.7 -2,-0.3 2,-0.3 -0.978 13.6-138.9-138.3 151.8 200.1 15.0 53.7 7 7 A A E -A 192 0A 29 -2,-0.3 2,-0.3 185,-0.2 185,-0.2 -0.809 13.9-175.1-111.0 151.1 203.0 12.6 53.4 8 8 A Q E -A 191 0A 45 183,-2.0 183,-2.1 -2,-0.3 2,-0.5 -0.956 19.3-141.0-145.2 121.1 206.7 13.2 54.3 9 9 A Q E +A 190 0A 156 -2,-0.3 181,-0.3 181,-0.2 3,-0.1 -0.758 20.3 177.8 -83.8 127.6 209.5 10.7 53.7 10 10 A T + 0 0 40 179,-1.6 2,-0.3 -2,-0.5 180,-0.2 0.518 60.8 26.6-107.6 -6.3 211.9 10.7 56.7 11 11 A R - 0 0 35 178,-1.6 -1,-0.2 16,-0.0 2,-0.1 -0.993 65.4-135.1-160.4 147.3 214.3 8.0 55.6 12 12 A G > - 0 0 34 -2,-0.3 4,-2.6 -3,-0.1 5,-0.2 -0.361 37.9 -88.3 -98.2 179.7 215.9 6.3 52.6 13 13 A L H > S+ 0 0 146 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.886 122.1 39.9 -50.9 -55.2 216.7 2.8 51.5 14 14 A L H > S+ 0 0 124 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.874 118.2 47.2 -68.9 -39.3 220.2 2.5 52.9 15 15 A G H > S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.821 111.0 53.8 -71.1 -29.8 219.3 4.2 56.2 16 16 A C H X S+ 0 0 14 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.979 109.9 46.7 -66.0 -52.7 216.3 2.1 56.4 17 17 A I H X S+ 0 0 74 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.920 112.4 48.5 -54.7 -51.3 218.3 -1.1 56.1 18 18 A I H X S+ 0 0 94 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.936 114.2 48.1 -57.4 -41.4 221.0 -0.0 58.6 19 19 A T H X S+ 0 0 12 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.808 105.6 58.1 -69.6 -30.5 218.1 0.9 61.0 20 20 A S H < S+ 0 0 6 -4,-2.2 165,-2.8 2,-0.2 -1,-0.2 0.968 114.9 36.1 -64.1 -49.6 216.4 -2.4 60.5 21 21 A L H < S+ 0 0 132 -4,-2.1 -2,-0.2 163,-0.2 -1,-0.2 0.926 121.6 44.4 -67.9 -51.5 219.4 -4.4 61.6 22 22 A T H < S- 0 0 85 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.875 89.8-151.7 -61.6 -40.4 220.6 -1.9 64.3 23 23 A G < + 0 0 1 -4,-2.5 43,-1.6 -5,-0.3 2,-0.6 0.567 56.7 119.8 75.7 8.6 217.0 -1.5 65.6 24 24 A R B -h 66 0B 131 41,-0.2 2,-0.6 -6,-0.2 -1,-0.2 -0.922 38.9-179.7-112.5 117.2 217.9 1.9 66.8 25 25 A D + 0 0 6 41,-1.4 44,-0.1 -2,-0.6 43,-0.1 -0.964 11.9 174.8-117.8 118.4 216.0 4.9 65.3 26 26 A K + 0 0 156 -2,-0.6 -1,-0.1 40,-0.1 40,-0.0 0.475 43.9 116.4 -98.3 -4.6 216.9 8.3 66.5 27 27 A N S S- 0 0 65 1,-0.1 2,-0.3 161,-0.1 -2,-0.1 -0.262 70.1-109.7 -63.0 152.2 214.6 10.2 64.1 28 28 A Q - 0 0 120 -18,-0.1 2,-0.3 62,-0.0 62,-0.1 -0.627 29.5-134.9 -86.2 142.9 211.7 12.3 65.5 29 29 A V + 0 0 13 60,-0.7 2,-0.3 -2,-0.3 162,-0.1 -0.748 28.2 164.4-102.8 142.4 208.2 11.1 65.0 30 30 A E + 0 0 90 -2,-0.3 61,-0.2 3,-0.1 162,-0.2 -0.975 38.4 39.7-148.4 154.7 205.2 13.1 64.0 31 31 A G S S- 0 0 4 59,-0.4 61,-2.4 -2,-0.3 162,-0.2 -0.175 75.5 -98.6 93.7 168.7 201.7 12.3 62.7 32 32 A E S S+ 0 0 3 160,-0.9 15,-3.3 59,-0.2 2,-0.5 0.594 105.3 52.8-103.2 -16.6 199.2 9.7 63.5 33 33 A V E S-BC 46 192A 0 159,-1.4 159,-2.6 13,-0.2 2,-0.4 -0.982 71.7-156.5-123.9 123.9 200.0 7.3 60.7 34 34 A Q E -BC 45 191A 1 11,-2.4 11,-2.0 -2,-0.5 2,-0.5 -0.825 15.1-133.8-102.5 137.0 203.5 6.0 60.1 35 35 A I E -BC 44 190A 15 155,-2.1 154,-2.1 -2,-0.4 155,-1.2 -0.818 38.6-167.8 -84.2 129.1 204.8 4.8 56.8 36 36 A V E -BC 43 188A 0 7,-2.9 7,-2.4 -2,-0.5 2,-0.3 -0.858 15.3-174.1-129.3 152.6 206.6 1.6 57.7 37 37 A S E -BC 42 187A 14 150,-2.4 150,-3.3 -2,-0.3 2,-0.3 -0.988 15.2-170.8-147.1 155.9 209.0 -0.9 56.1 38 38 A T - 0 0 10 3,-1.9 148,-0.1 -2,-0.3 -21,-0.1 -0.758 54.8 -93.0-125.9 173.3 210.9 -4.2 56.5 39 39 A A S S+ 0 0 93 -2,-0.3 3,-0.1 1,-0.2 -22,-0.0 0.640 126.3 43.2 -68.7 -8.5 213.5 -5.4 54.1 40 40 A T S S+ 0 0 106 1,-0.3 2,-0.3 18,-0.1 -1,-0.2 0.788 121.1 1.5-106.3 -35.8 210.8 -7.2 52.2 41 41 A Q - 0 0 79 17,-0.1 -3,-1.9 96,-0.0 2,-0.4 -0.996 54.0-133.5-155.3 158.8 207.7 -4.9 52.1 42 42 A T E +B 37 0A 50 -2,-0.3 -5,-0.2 -5,-0.2 97,-0.2 -0.941 35.3 142.8-120.5 136.5 206.4 -1.5 52.9 43 43 A F E -B 36 0A 3 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.3 -0.649 41.4 -87.3-146.1-161.3 203.0 -0.7 54.5 44 44 A L E -B 35 0A 0 95,-2.4 11,-0.6 -9,-0.2 2,-0.3 -0.817 21.5-160.5-122.7 163.2 201.4 1.7 57.0 45 45 A A E -BD 34 54A 0 -11,-2.0 -11,-2.4 -2,-0.3 2,-0.4 -0.988 11.2-151.1-141.7 141.6 200.8 1.7 60.8 46 46 A T E -BD 33 53A 0 7,-2.8 7,-2.9 -2,-0.3 2,-0.7 -0.957 9.2-138.5-122.9 136.0 198.2 3.8 62.6 47 47 A C E + D 0 52A 0 -15,-3.3 47,-3.0 -2,-0.4 2,-0.4 -0.808 29.4 169.3 -92.9 115.8 198.4 5.1 66.2 48 48 A I E > -eD 94 51A 3 3,-2.5 3,-1.9 -2,-0.7 47,-0.2 -0.998 68.0 -15.9-128.6 128.6 195.1 4.7 68.0 49 49 A N T 3 S- 0 0 107 45,-2.4 -1,-0.1 -2,-0.4 46,-0.1 0.840 129.5 -48.1 47.6 42.6 194.7 5.4 71.7 50 50 A G T 3 S+ 0 0 40 1,-0.2 37,-2.3 44,-0.2 2,-0.4 0.475 116.9 104.3 82.9 3.0 198.4 5.3 72.3 51 51 A V E < -DF 48 86A 9 -3,-1.9 -3,-2.5 35,-0.2 2,-1.0 -0.948 65.3-137.7-121.6 134.8 199.2 2.1 70.4 52 52 A C E -DF 47 85A 1 33,-3.3 33,-1.8 -2,-0.4 2,-0.3 -0.806 32.1-169.3 -92.8 100.4 200.8 1.8 67.0 53 53 A W E +DF 46 84A 4 -7,-2.9 -7,-2.8 -2,-1.0 2,-0.3 -0.663 12.4 161.2 -93.1 147.1 198.8 -0.8 65.2 54 54 A T E -DF 45 83A 1 29,-2.2 29,-1.6 -2,-0.3 2,-0.4 -0.932 43.2 -74.0-153.1 177.7 199.6 -2.4 61.9 55 55 A V E >> - F 0 82A 1 -11,-0.6 4,-2.6 84,-0.3 3,-1.8 -0.622 28.3-144.9 -84.7 124.1 198.9 -5.4 59.7 56 56 A Y H 3> S+ 0 0 64 25,-1.7 4,-2.1 -2,-0.4 26,-0.1 0.825 98.7 65.3 -56.4 -33.5 200.4 -8.8 60.8 57 57 A H H 34 S+ 0 0 78 24,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.421 114.5 32.7 -72.6 6.3 200.9 -9.8 57.2 58 58 A G H <4 S+ 0 0 1 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.644 127.1 33.6-122.7 -51.7 203.4 -6.9 57.0 59 59 A A H >< S- 0 0 0 -4,-2.6 3,-1.7 1,-0.2 -3,-0.2 0.746 80.3-176.9 -81.0 -24.7 205.0 -6.6 60.4 60 60 A G T 3< - 0 0 12 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.1 -0.371 66.9 -41.8 60.0-135.5 204.9 -10.3 61.2 61 61 A T T 3 S+ 0 0 105 15,-0.1 12,-0.3 22,-0.1 -1,-0.2 0.294 101.2 135.1-109.3 14.2 206.3 -10.8 64.8 62 62 A R < - 0 0 30 -3,-1.7 2,-0.2 1,-0.1 11,-0.2 0.019 54.6-118.6 -61.1 160.8 209.1 -8.2 64.3 63 63 A T - 0 0 38 121,-0.2 123,-2.9 120,-0.2 2,-0.4 -0.510 28.4-117.9 -91.1 168.0 210.1 -5.5 66.8 64 64 A I B -Ij 71 186C 6 7,-2.0 7,-2.2 121,-0.2 2,-0.2 -0.917 26.1-114.1-113.1 135.2 210.0 -1.9 65.8 65 65 A A + 0 0 4 121,-2.7 123,-0.2 -2,-0.4 -41,-0.2 -0.492 45.4 166.7 -65.9 133.5 213.1 0.2 65.7 66 66 A S B > -h 24 0B 21 -43,-1.6 3,-2.3 3,-0.4 -41,-1.4 -0.897 53.1 -96.1-142.3 167.5 213.1 3.0 68.3 67 67 A P T 3 S+ 0 0 58 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.641 126.4 50.6 -60.9 -14.0 215.6 5.5 69.8 68 68 A K T 3 S- 0 0 184 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.1 0.161 126.9 -92.9-108.0 16.5 216.1 3.0 72.6 69 69 A G S < S- 0 0 3 -3,-2.3 -1,-0.6 -46,-0.1 -3,-0.4 -0.475 77.6 -17.8 97.9-177.0 216.7 -0.0 70.4 70 70 A P - 0 0 67 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.296 62.7-142.5 -65.3 147.0 214.0 -2.4 69.1 71 71 A V B -I 64 0C 42 -7,-2.2 -7,-2.0 15,-0.0 2,-0.2 -0.944 13.5-126.1-114.5 130.0 210.6 -2.6 70.9 72 72 A I - 0 0 136 -2,-0.4 -9,-0.1 -9,-0.2 -10,-0.1 -0.481 36.8 -95.4 -73.1 142.5 208.7 -5.8 71.4 73 73 A Q - 0 0 22 -12,-0.3 12,-0.3 -2,-0.2 -1,-0.1 -0.213 22.8-157.0 -59.6 143.2 205.1 -6.0 70.2 74 74 A M S S+ 0 0 90 10,-3.6 2,-0.4 1,-0.3 11,-0.2 0.793 81.0 22.5 -86.4 -38.8 202.4 -5.3 72.8 75 75 A Y E +G 84 0A 37 9,-1.8 9,-2.1 2,-0.0 2,-0.4 -0.984 60.8 178.3-133.7 143.0 199.7 -7.2 70.9 76 76 A T E +G 83 0A 67 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.985 7.3 165.2-143.8 127.9 199.9 -9.9 68.3 77 77 A N E >> -G 82 0A 25 5,-2.6 5,-2.0 -2,-0.4 4,-2.0 -0.609 11.5-176.4-148.4 84.0 196.9 -11.6 66.8 78 78 A V T 45S+ 0 0 85 1,-0.2 -1,-0.1 3,-0.2 -21,-0.1 0.825 87.4 52.6 -49.1 -37.6 197.6 -13.6 63.7 79 79 A D T 45S+ 0 0 139 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.937 113.1 39.8 -66.4 -51.6 193.9 -14.3 63.3 80 80 A Q T 45S- 0 0 54 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.676 111.6-126.4 -69.3 -17.8 192.7 -10.6 63.4 81 81 A D T <5 + 0 0 12 -4,-2.0 -25,-1.7 1,-0.3 -24,-0.3 0.854 64.7 133.6 71.5 42.8 195.8 -10.0 61.4 82 82 A L E < +FG 55 77A 0 -5,-2.0 -5,-2.6 -27,-0.3 2,-0.3 -0.859 34.2 175.2-126.3 154.4 197.0 -7.4 63.9 83 83 A V E -FG 54 76A 0 -29,-1.6 -29,-2.2 -2,-0.3 2,-0.3 -0.945 11.8-168.6-146.9 153.7 200.1 -6.4 65.8 84 84 A G E -FG 53 75A 0 -9,-2.1 -10,-3.6 -2,-0.3 -9,-1.8 -0.984 7.7-174.7-151.0 141.4 200.6 -3.4 68.0 85 85 A W E -F 52 0A 0 -33,-1.8 -33,-3.3 -2,-0.3 -12,-0.1 -0.883 50.3 -79.0-127.4 160.9 203.6 -1.6 69.7 86 86 A P E -F 51 0A 58 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.419 65.0 -96.7 -61.3 136.0 203.5 1.2 72.1 87 87 A A - 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