==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 29-JUN-05 2A4R . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR S.BOGEN,A.K.SAKSENA,A.ARASAPPAN,H.GU,F.G.NJOROGE,V.GIRIJAVAL . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15771.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 69.5 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 . 145 39.2 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 . 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 . 26 7.0 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 . 29 7.8 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 1 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 . 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 A 0 0 73 0, 0.0 2,-0.1 0, 0.0 196,-0.0 0.000 360.0 360.0 360.0 146.7 185.7 20.6 58.9 2 2 A P - 0 0 13 0, 0.0 2,-0.5 0, 0.0 322,-0.2 -0.471 360.0 -91.5 -83.7 158.6 186.1 17.9 56.1 3 3 A I + 0 0 15 320,-3.3 2,-0.3 -2,-0.1 110,-0.1 -0.610 55.1 165.8 -74.7 118.5 188.6 15.0 56.3 4 4 A T - 0 0 17 -2,-0.5 2,-0.3 190,-0.5 192,-0.3 -0.953 10.2-174.4-130.3 151.3 191.8 16.1 54.6 5 5 A A - 0 0 13 106,-0.4 2,-0.3 -2,-0.3 189,-0.2 -0.995 10.5-164.9-147.4 151.3 195.2 14.4 54.8 6 6 A Y E -A 193 0A 14 187,-1.5 187,-3.3 -2,-0.3 2,-0.3 -0.978 12.4-142.4-137.1 151.8 198.8 14.8 53.8 7 7 A A E -A 192 0A 25 -2,-0.3 2,-0.3 185,-0.2 185,-0.2 -0.795 11.5-173.5-113.1 155.6 201.8 12.5 53.6 8 8 A Q E -A 191 0A 35 183,-2.0 183,-1.9 -2,-0.3 2,-0.5 -0.970 19.7-139.2-148.2 126.5 205.5 13.0 54.4 9 9 A Q E +A 190 0A 158 -2,-0.3 181,-0.3 181,-0.2 3,-0.1 -0.795 21.2 177.0 -86.3 129.0 208.3 10.5 53.8 10 10 A T + 0 0 40 179,-1.6 2,-0.3 -2,-0.5 180,-0.2 0.440 61.7 29.8-111.5 -0.9 210.6 10.6 56.7 11 11 A R - 0 0 31 178,-1.5 -1,-0.2 16,-0.0 2,-0.1 -0.987 64.9-138.1-162.9 145.8 213.0 7.9 55.6 12 12 A G > - 0 0 33 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.370 40.3 -86.7 -98.3 179.2 214.5 6.2 52.6 13 13 A L H > S+ 0 0 139 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.867 123.1 39.8 -50.4 -50.8 215.4 2.7 51.5 14 14 A L H > S+ 0 0 122 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.825 115.6 49.8 -74.8 -33.3 218.9 2.5 53.1 15 15 A G H > S+ 0 0 30 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.859 110.7 53.5 -71.5 -33.7 218.0 4.3 56.3 16 16 A C H X S+ 0 0 14 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.937 107.6 48.7 -64.7 -47.3 215.0 1.9 56.6 17 17 A I H X S+ 0 0 75 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.939 112.6 47.4 -60.1 -46.8 217.1 -1.2 56.2 18 18 A I H X S+ 0 0 94 -4,-1.9 4,-3.7 1,-0.2 5,-0.3 0.958 113.6 49.0 -59.0 -48.1 219.6 -0.1 58.9 19 19 A T H X S+ 0 0 11 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.808 107.6 54.8 -61.1 -34.6 216.8 0.8 61.2 20 20 A S H < S+ 0 0 6 -4,-2.2 165,-2.3 2,-0.2 -1,-0.2 0.954 116.7 36.3 -65.5 -47.1 215.1 -2.5 60.7 21 21 A L H < S+ 0 0 130 -4,-2.2 -2,-0.2 163,-0.2 -3,-0.2 0.950 122.4 44.6 -68.9 -51.6 218.3 -4.4 61.7 22 22 A T H < S- 0 0 77 -4,-3.7 -3,-0.2 -5,-0.2 -2,-0.2 0.885 88.6-153.2 -59.2 -44.0 219.3 -1.9 64.4 23 23 A G < + 0 0 1 -4,-2.7 43,-1.6 -5,-0.3 2,-0.6 0.482 59.6 112.6 78.3 3.5 215.7 -1.6 65.8 24 24 A R B -h 66 0B 111 41,-0.2 2,-0.6 -6,-0.2 -1,-0.2 -0.927 42.6-179.5-115.1 113.2 216.6 1.9 67.0 25 25 A D + 0 0 5 41,-1.7 44,-0.1 -2,-0.6 43,-0.1 -0.948 9.7 178.3-113.5 116.2 214.7 4.8 65.3 26 26 A K + 0 0 140 -2,-0.6 -1,-0.1 40,-0.1 40,-0.0 0.473 43.4 118.6 -94.6 -4.5 215.6 8.2 66.5 27 27 A N - 0 0 66 1,-0.1 2,-0.2 161,-0.1 -2,-0.1 -0.300 70.0-109.4 -63.2 146.1 213.3 10.1 64.1 28 28 A Q - 0 0 127 -18,-0.1 2,-0.3 62,-0.0 62,-0.1 -0.534 31.7-138.9 -77.9 143.1 210.6 12.2 65.5 29 29 A V + 0 0 12 60,-0.6 2,-0.3 -2,-0.2 162,-0.1 -0.818 27.3 162.2-108.0 144.6 207.0 11.0 65.0 30 30 A E + 0 0 92 -2,-0.3 61,-0.2 3,-0.1 162,-0.1 -0.955 34.8 47.3-150.5 157.0 203.9 13.0 64.1 31 31 A G S S- 0 0 5 59,-0.4 61,-2.3 -2,-0.3 162,-0.2 -0.102 73.6 -96.1 99.2 166.7 200.5 12.0 62.8 32 32 A E S S+ 0 0 6 160,-0.9 15,-3.0 59,-0.2 2,-0.4 0.738 106.4 45.4 -93.3 -33.5 197.7 9.6 63.3 33 33 A V E S-BC 46 192A 0 159,-1.5 159,-2.6 13,-0.2 2,-0.4 -0.952 72.2-152.8-117.5 133.6 198.8 7.0 60.7 34 34 A Q E -BC 45 191A 1 11,-3.0 11,-2.1 -2,-0.4 2,-0.6 -0.856 15.0-132.9-107.3 138.2 202.3 5.8 60.2 35 35 A I E -BC 44 190A 14 155,-1.9 154,-2.8 -2,-0.4 155,-1.2 -0.853 38.9-168.2 -88.1 123.4 203.7 4.6 56.9 36 36 A V E -BC 43 188A 0 7,-2.5 7,-2.6 -2,-0.6 2,-0.3 -0.818 15.8-175.2-123.3 150.6 205.4 1.4 57.8 37 37 A S E -BC 42 187A 13 150,-2.1 150,-3.1 -2,-0.3 2,-0.2 -0.991 12.3-170.5-146.0 152.6 207.8 -1.1 56.2 38 38 A T - 0 0 8 3,-2.8 148,-0.1 -2,-0.3 147,-0.1 -0.661 54.1 -90.8-121.5-179.2 209.5 -4.4 56.8 39 39 A A S S+ 0 0 95 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.785 128.2 40.8 -69.1 -21.2 212.3 -5.8 54.5 40 40 A T S S+ 0 0 104 1,-0.2 2,-0.3 18,-0.1 -1,-0.2 0.811 122.5 2.3 -97.2 -33.6 209.5 -7.5 52.5 41 41 A Q - 0 0 89 17,-0.1 -3,-2.8 96,-0.0 2,-0.4 -0.980 51.2-134.0-154.7 165.9 206.7 -4.9 52.3 42 42 A T E +B 37 0A 55 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.972 38.0 135.0-126.9 135.6 205.3 -1.5 53.1 43 43 A F E -B 36 0A 3 -7,-2.6 -7,-2.5 -2,-0.4 2,-0.3 -0.658 45.2 -75.7-150.6-153.8 201.9 -0.7 54.5 44 44 A L E -B 35 0A 0 95,-2.7 11,-0.6 -9,-0.2 2,-0.4 -0.869 21.1-162.8-127.9 158.8 200.1 1.4 57.1 45 45 A A E -BD 34 54A 0 -11,-2.1 -11,-3.0 -2,-0.3 2,-0.4 -0.996 13.9-151.3-138.1 135.3 199.6 1.5 60.9 46 46 A T E -BD 33 53A 0 7,-2.8 7,-3.3 -2,-0.4 2,-0.6 -0.923 9.1-139.0-116.1 132.6 196.9 3.5 62.6 47 47 A C E + D 0 52A 0 -15,-3.0 47,-2.5 -2,-0.4 2,-0.4 -0.802 29.2 171.1 -89.3 117.0 197.1 4.9 66.1 48 48 A I E > -eD 94 51A 4 3,-2.7 3,-1.9 -2,-0.6 47,-0.2 -0.999 67.1 -16.7-128.2 126.4 193.8 4.5 67.9 49 49 A N T 3 S- 0 0 94 45,-2.7 -1,-0.1 -2,-0.4 46,-0.1 0.870 130.1 -46.0 47.1 48.9 193.4 5.3 71.6 50 50 A G T 3 S+ 0 0 42 1,-0.2 37,-2.4 44,-0.2 2,-0.4 0.480 117.9 103.0 79.3 3.0 197.1 5.2 72.3 51 51 A V E < -DF 48 86A 11 -3,-1.9 -3,-2.7 35,-0.2 2,-0.9 -0.968 65.6-138.1-123.8 133.5 197.9 2.0 70.4 52 52 A C E -DF 47 85A 0 33,-3.0 33,-2.2 -2,-0.4 2,-0.3 -0.809 32.6-168.6 -89.9 104.0 199.6 1.8 67.0 53 53 A W E +DF 46 84A 2 -7,-3.3 -7,-2.8 -2,-0.9 2,-0.3 -0.740 13.0 162.4 -97.4 144.0 197.5 -0.9 65.2 54 54 A T E -DF 45 83A 0 29,-2.4 29,-1.7 -2,-0.3 2,-0.4 -0.898 43.7 -75.4-148.1 178.8 198.3 -2.6 62.0 55 55 A V E >> - F 0 82A 1 -11,-0.6 4,-2.4 -2,-0.3 3,-1.9 -0.634 28.6-144.1 -83.1 126.3 197.5 -5.7 59.9 56 56 A Y H 3> S+ 0 0 61 25,-2.0 4,-2.2 -2,-0.4 26,-0.2 0.825 99.1 66.1 -58.9 -31.8 199.0 -9.0 61.1 57 57 A H H 34 S+ 0 0 78 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.500 112.8 33.2 -70.6 0.5 199.5 -10.0 57.5 58 58 A G H <4 S+ 0 0 2 -3,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.698 127.5 33.6-118.4 -44.4 202.0 -7.3 57.2 59 59 A A H >< S- 0 0 0 -4,-2.4 3,-1.7 1,-0.2 2,-0.2 0.772 76.1-174.8 -86.8 -28.4 203.7 -7.0 60.6 60 60 A G T 3< - 0 0 16 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.1 -0.493 69.0 -44.1 65.9-131.9 203.7 -10.6 61.7 61 61 A T T 3 S+ 0 0 95 -2,-0.2 12,-0.4 15,-0.1 -1,-0.2 0.245 97.6 140.6-115.2 13.7 205.0 -10.7 65.2 62 62 A R < - 0 0 37 -3,-1.7 2,-0.2 1,-0.1 11,-0.1 0.035 52.1-117.0 -54.7 159.0 207.9 -8.3 64.6 63 63 A T - 0 0 35 120,-0.2 123,-3.0 121,-0.2 2,-0.5 -0.493 26.9-118.7 -89.9 164.8 208.9 -5.6 67.0 64 64 A I E -jI 186 71B 7 7,-2.3 7,-1.8 121,-0.2 2,-0.2 -0.925 26.0-117.6-109.8 134.6 208.7 -1.9 66.0 65 65 A A E + I 0 70B 4 121,-2.5 123,-0.3 -2,-0.5 -41,-0.2 -0.526 44.0 166.9 -69.0 134.1 211.8 0.2 65.9 66 66 A S E > -hI 24 69B 22 -43,-1.6 3,-1.9 3,-0.8 -41,-1.7 -0.845 53.1 -92.0-139.6 174.3 211.8 3.0 68.4 67 67 A P T 3 S+ 0 0 64 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.641 127.6 48.3 -66.3 -12.1 214.3 5.5 69.9 68 68 A K T 3 S- 0 0 186 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 0.215 125.2 -94.2-110.2 14.2 214.9 3.1 72.7 69 69 A G E < S-I 66 0B 4 -3,-1.9 -3,-0.8 -46,-0.2 -1,-0.5 -0.592 76.4 -11.5 103.8-171.9 215.4 0.0 70.5 70 70 A P E -I 65 0B 71 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.299 60.6-148.8 -64.5 145.9 212.8 -2.6 69.3 71 71 A V E -I 64 0B 41 -7,-1.8 -7,-2.3 15,-0.0 2,-0.1 -0.978 12.5-130.2-121.1 125.3 209.4 -2.6 71.0 72 72 A I - 0 0 135 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.420 35.8 -93.9 -70.3 149.6 207.5 -5.9 71.4 73 73 A Q - 0 0 19 -12,-0.4 12,-0.3 -11,-0.1 3,-0.1 -0.306 22.4-153.6 -64.8 144.3 203.9 -6.0 70.3 74 74 A M S S+ 0 0 91 10,-3.5 2,-0.4 1,-0.3 11,-0.2 0.786 82.4 20.3 -84.7 -38.3 201.2 -5.3 72.9 75 75 A Y E +G 84 0A 50 9,-2.0 9,-2.3 2,-0.0 2,-0.4 -0.995 61.6 178.3-135.6 142.4 198.6 -7.3 71.1 76 76 A T E +G 83 0A 65 -2,-0.4 7,-0.2 7,-0.2 2,-0.2 -0.989 5.6 168.2-141.3 129.7 198.8 -10.0 68.5 77 77 A N E >> -G 82 0A 23 5,-2.7 5,-1.8 -2,-0.4 4,-1.8 -0.636 12.7-175.6-148.3 89.4 195.7 -11.8 67.1 78 78 A V T 45S+ 0 0 88 1,-0.2 -1,-0.1 2,-0.2 -21,-0.1 0.840 89.9 51.8 -51.4 -36.8 196.4 -13.9 64.1 79 79 A D T 45S+ 0 0 152 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.914 114.0 40.3 -69.0 -44.7 192.6 -14.6 63.9 80 80 A Q T 45S- 0 0 51 -3,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.630 108.0-129.7 -76.6 -14.6 191.6 -10.9 64.0 81 81 A D T <5 + 0 0 12 -4,-1.8 -25,-2.0 1,-0.3 -24,-0.4 0.843 65.7 128.7 65.4 39.2 194.6 -10.2 61.7 82 82 A L E < +FG 55 77A 0 -5,-1.8 -5,-2.7 -27,-0.3 2,-0.3 -0.908 36.1 175.8-127.2 150.9 195.7 -7.5 64.1 83 83 A V E -FG 54 76A 0 -29,-1.7 -29,-2.4 -2,-0.3 2,-0.3 -0.948 12.3-167.2-145.2 149.8 198.9 -6.5 66.0 84 84 A G E -FG 53 75A 0 -9,-2.3 -10,-3.5 -2,-0.3 -9,-2.0 -0.992 7.4-172.3-145.9 139.8 199.3 -3.5 68.1 85 85 A W E -F 52 0A 0 -33,-2.2 -33,-3.0 -2,-0.3 -12,-0.1 -0.840 48.1 -81.0-122.2 161.7 202.3 -1.7 69.7 86 86 A P E -F 51 0A 56 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.433 62.5 -97.8 -62.7 139.3 202.3 1.2 72.1 87 87 A A - 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