==== 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 HYDROLASE 06-JAN-06 2FM2 . COMPND 2 MOLECULE: NS3 PROTEASE/HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR M.YI,X.TONG,A.SKELTON,R.CHASE,T.CHEN,A.PRONGAY,S.L.BOGEN, . 369 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15635.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.8 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 38.8 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 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.6 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 . 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 63 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 136.0 187.1 20.9 58.7 2 2 A P - 0 0 8 0, 0.0 2,-0.5 0, 0.0 321,-0.2 -0.325 360.0 -83.6 -82.1 171.3 187.2 18.1 56.1 3 3 A I + 0 0 16 319,-2.1 2,-0.3 318,-0.2 110,-0.2 -0.670 58.6 161.8 -80.4 119.8 189.7 15.2 56.2 4 4 A T + 0 0 14 -2,-0.5 2,-0.3 190,-0.5 192,-0.2 -0.945 10.2 179.3-135.3 155.6 193.0 16.2 54.6 5 5 A A - 0 0 13 106,-0.4 2,-0.3 -2,-0.3 189,-0.2 -0.991 13.0-162.5-157.6 154.9 196.5 14.7 54.9 6 6 A Y E -A 193 0A 17 187,-1.5 187,-3.0 -2,-0.3 2,-0.3 -0.979 13.4-140.9-139.6 150.5 200.0 14.9 53.8 7 7 A A E -A 192 0A 24 -2,-0.3 2,-0.4 185,-0.2 185,-0.2 -0.833 10.0-168.9-114.6 148.7 203.0 12.5 53.7 8 8 A Q E -A 191 0A 37 183,-2.2 183,-1.8 -2,-0.3 2,-0.6 -0.990 19.7-136.0-137.3 126.5 206.7 13.1 54.4 9 9 A Q E -A 190 0A 159 -2,-0.4 181,-0.3 181,-0.2 3,-0.1 -0.747 20.3-177.8 -81.3 121.3 209.4 10.6 53.8 10 10 A T + 0 0 46 179,-1.5 2,-0.3 -2,-0.6 180,-0.2 0.680 60.6 14.5 -92.4 -24.4 211.7 10.5 56.8 11 11 A R - 0 0 46 178,-1.8 -1,-0.2 16,-0.0 2,-0.1 -0.999 64.1-124.8-155.5 158.1 214.3 8.1 55.5 12 12 A G > - 0 0 37 -2,-0.3 4,-2.2 -3,-0.1 5,-0.2 -0.402 39.2 -89.8 -96.6 172.8 215.8 6.2 52.6 13 13 A L H > S+ 0 0 139 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.879 120.9 39.7 -42.7 -64.1 216.6 2.6 51.6 14 14 A L H > S+ 0 0 120 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 117.0 49.2 -60.4 -43.1 220.1 2.3 53.0 15 15 A G H > S+ 0 0 27 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.816 111.5 52.8 -66.9 -25.9 219.4 4.2 56.1 16 16 A C H X S+ 0 0 12 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.920 107.8 48.8 -74.4 -45.3 216.3 2.0 56.5 17 17 A I H X S+ 0 0 71 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.936 113.0 47.8 -59.7 -49.0 218.4 -1.2 56.2 18 18 A I H X S+ 0 0 90 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.945 113.4 46.9 -56.4 -52.1 220.9 -0.1 58.8 19 19 A T H X S+ 0 0 7 -4,-1.9 4,-3.1 1,-0.2 5,-0.2 0.897 109.0 57.2 -59.4 -36.5 218.2 1.0 61.2 20 20 A S H < S+ 0 0 7 -4,-2.5 165,-1.7 2,-0.2 -1,-0.2 0.942 112.1 39.5 -59.9 -49.7 216.5 -2.3 60.6 21 21 A L H < S+ 0 0 131 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.931 122.0 41.8 -68.1 -44.3 219.5 -4.3 61.7 22 22 A T H < S- 0 0 76 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.776 90.0-147.5 -74.4 -30.4 220.5 -2.0 64.5 23 23 A G < + 0 0 1 -4,-3.1 43,-1.9 -5,-0.3 2,-0.7 0.467 60.4 118.1 75.1 -1.3 217.0 -1.5 65.8 24 24 A R B +h 66 0B 126 -5,-0.2 2,-0.5 41,-0.2 -1,-0.2 -0.891 36.1 174.6-105.3 114.0 217.9 2.0 66.9 25 25 A D + 0 0 8 41,-1.8 44,-0.1 -2,-0.7 43,-0.1 -0.973 9.5 176.0-117.5 116.2 216.1 4.9 65.2 26 26 A K + 0 0 141 -2,-0.5 -1,-0.1 40,-0.1 40,-0.0 0.481 40.4 122.8 -95.8 -7.7 216.9 8.3 66.6 27 27 A N - 0 0 64 1,-0.1 2,-0.3 161,-0.1 -2,-0.1 -0.132 69.3-104.6 -55.0 151.0 214.7 10.2 64.1 28 28 A Q - 0 0 125 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.597 34.8-141.8 -81.9 138.4 211.9 12.5 65.3 29 29 A V + 0 0 16 60,-0.5 2,-0.3 -2,-0.3 162,-0.1 -0.852 27.6 157.9-107.1 144.3 208.4 11.2 65.1 30 30 A E + 0 0 70 -2,-0.4 61,-0.2 3,-0.1 162,-0.2 -0.966 33.3 54.9-154.6 154.4 205.2 13.1 64.2 31 31 A G S S- 0 0 3 59,-0.4 61,-2.0 -2,-0.3 162,-0.2 -0.140 70.6-103.0 104.7 160.8 201.8 12.1 62.8 32 32 A E S S+ 0 0 8 160,-0.9 15,-3.0 1,-0.2 2,-0.5 0.693 107.1 44.5 -92.0 -29.5 198.9 9.7 63.5 33 33 A V E S-BC 46 192A 0 159,-1.6 159,-2.4 13,-0.2 2,-0.4 -0.979 73.8-154.6-123.0 121.9 199.9 7.2 60.8 34 34 A Q E -BC 45 191A 2 11,-2.0 11,-2.0 -2,-0.5 2,-0.7 -0.782 18.0-129.5 -98.3 134.9 203.5 6.1 60.2 35 35 A I E -BC 44 190A 10 155,-1.7 154,-3.1 -2,-0.4 155,-1.2 -0.751 39.3-163.2 -81.3 115.1 204.8 4.8 56.9 36 36 A V E -BC 43 188A 0 7,-2.8 7,-2.6 -2,-0.7 2,-0.3 -0.772 12.7-174.1-108.6 151.1 206.4 1.5 57.9 37 37 A S E -BC 42 187A 18 150,-2.0 150,-2.7 -2,-0.3 2,-0.3 -0.992 14.5-170.6-149.1 146.9 208.9 -0.8 56.2 38 38 A T - 0 0 6 3,-2.9 3,-0.4 -2,-0.3 148,-0.1 -0.812 51.5 -95.5-120.7 170.6 210.6 -4.1 56.5 39 39 A A S S+ 0 0 86 -2,-0.3 3,-0.1 1,-0.2 147,-0.0 0.490 126.1 40.5 -68.9 4.2 213.5 -5.3 54.3 40 40 A T S S- 0 0 104 1,-0.4 2,-0.3 18,-0.1 -1,-0.2 0.618 123.7 -2.1-124.6 -22.6 210.8 -7.0 52.3 41 41 A Q - 0 0 80 -3,-0.4 -3,-2.9 17,-0.1 -1,-0.4 -0.983 55.0-132.7-165.7 161.4 207.8 -4.7 52.0 42 42 A T E +B 37 0A 46 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.969 35.2 138.4-127.5 143.2 206.4 -1.4 53.1 43 43 A F E -B 36 0A 3 -7,-2.6 -7,-2.8 -2,-0.4 2,-0.3 -0.752 43.7 -76.9-156.4-160.7 202.9 -0.6 54.5 44 44 A L E -B 35 0A 0 95,-2.3 11,-0.6 -9,-0.2 2,-0.4 -0.812 20.2-159.8-123.0 160.3 201.3 1.6 57.2 45 45 A A E -BD 34 54A 0 -11,-2.0 -11,-2.0 -2,-0.3 2,-0.5 -0.990 14.2-150.7-134.0 136.6 200.8 1.6 61.0 46 46 A T E -BD 33 53A 0 7,-2.7 7,-2.8 -2,-0.4 2,-0.6 -0.946 8.0-141.1-116.5 126.5 198.1 3.6 62.7 47 47 A C E + D 0 52A 0 -15,-3.0 47,-2.3 -2,-0.5 2,-0.4 -0.757 28.5 170.0 -84.0 118.2 198.4 5.0 66.2 48 48 A I E > -eD 94 51A 4 3,-2.7 3,-1.5 -2,-0.6 47,-0.2 -0.996 66.2 -16.1-131.5 122.6 195.0 4.6 68.0 49 49 A N T 3 S- 0 0 93 45,-2.6 -1,-0.1 -2,-0.4 46,-0.1 0.901 129.0 -43.8 49.3 61.4 194.8 5.3 71.7 50 50 A G T 3 S+ 0 0 48 1,-0.1 37,-2.5 44,-0.1 2,-0.4 0.432 119.6 101.4 70.0 0.2 198.5 5.2 72.7 51 51 A V E < -DF 48 86A 7 -3,-1.5 -3,-2.7 35,-0.3 2,-1.0 -0.957 66.1-140.1-123.1 136.4 199.1 2.1 70.6 52 52 A C E -DF 47 85A 0 33,-3.1 33,-2.0 -2,-0.4 -5,-0.3 -0.787 31.4-168.6 -94.1 99.3 200.8 1.8 67.1 53 53 A W E +DF 46 84A 4 -7,-2.8 -7,-2.7 -2,-1.0 2,-0.3 -0.594 12.9 161.1 -91.7 147.9 198.7 -0.8 65.3 54 54 A T E -DF 45 83A 0 29,-2.3 29,-1.4 -9,-0.2 2,-0.5 -0.943 44.5 -74.8-153.4 176.3 199.5 -2.5 62.0 55 55 A V E >> - F 0 82A 2 -11,-0.6 3,-2.2 -2,-0.3 4,-2.1 -0.635 30.3-143.6 -82.2 122.9 198.7 -5.5 59.9 56 56 A Y H 3> S+ 0 0 54 25,-2.3 4,-2.3 -2,-0.5 26,-0.2 0.839 98.7 64.8 -53.5 -35.4 200.2 -8.8 61.1 57 57 A H H 34 S+ 0 0 77 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.392 112.2 34.8 -72.3 5.8 200.8 -9.9 57.5 58 58 A G H <4 S+ 0 0 1 -3,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.645 126.8 32.8-120.5 -46.3 203.2 -7.1 57.1 59 59 A A H >< S- 0 0 0 -4,-2.1 3,-2.0 1,-0.2 -3,-0.2 0.636 82.6-174.0 -87.5 -17.9 205.0 -6.7 60.4 60 60 A G T 3< - 0 0 12 -4,-2.3 -1,-0.2 -5,-0.4 -2,-0.1 -0.330 66.3 -42.6 56.4-132.3 204.8 -10.4 61.2 61 61 A T T 3 S+ 0 0 71 -3,-0.1 12,-0.3 15,-0.1 -1,-0.3 0.280 100.7 135.8-111.5 11.9 206.1 -10.7 64.8 62 62 A R < - 0 0 44 -3,-2.0 2,-0.2 1,-0.1 123,-0.2 0.039 54.2-114.9 -57.9 164.3 209.0 -8.3 64.3 63 63 A T - 0 0 35 121,-0.4 123,-3.2 120,-0.1 2,-0.5 -0.529 27.7-115.5 -94.2 162.5 210.0 -5.6 66.8 64 64 A I E -jI 186 71B 7 7,-2.6 7,-2.5 121,-0.3 2,-0.2 -0.900 26.4-120.9-106.2 129.9 209.8 -1.9 65.9 65 65 A A E + I 0 70B 4 121,-2.9 123,-0.3 -2,-0.5 -41,-0.2 -0.495 43.3 167.3 -65.2 133.3 213.0 0.1 65.7 66 66 A S E > -hI 24 69B 20 -43,-1.9 -41,-1.8 3,-0.7 3,-1.5 -0.860 51.9 -95.1-140.9 174.3 213.1 2.9 68.2 67 67 A P T 3 S+ 0 0 56 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.602 125.0 48.6 -69.5 -10.4 215.5 5.5 69.8 68 68 A K T 3 S- 0 0 190 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.1 0.121 127.1 -88.6-113.3 18.6 216.0 3.1 72.7 69 69 A G E < S-I 66 0B 5 -3,-1.5 -3,-0.7 -46,-0.2 -1,-0.6 -0.547 77.8 -18.8 103.3-173.9 216.6 0.0 70.6 70 70 A P E -I 65 0B 69 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.427 61.7-145.9 -68.7 141.7 214.0 -2.5 69.3 71 71 A V E -I 64 0B 42 -7,-2.5 -7,-2.6 -2,-0.1 2,-0.1 -0.948 11.7-130.8-113.8 129.0 210.7 -2.5 70.9 72 72 A I - 0 0 136 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.451 35.1 -90.6 -76.0 149.1 208.7 -5.8 71.3 73 73 A Q - 0 0 23 -12,-0.3 12,-0.3 -11,-0.1 -1,-0.1 -0.244 21.3-155.4 -61.6 144.8 205.1 -6.0 70.4 74 74 A M S S+ 0 0 87 10,-3.6 2,-0.3 1,-0.3 11,-0.2 0.760 83.7 17.8 -85.8 -37.6 202.3 -5.2 72.9 75 75 A Y E -G 84 0A 47 9,-1.9 9,-2.1 106,-0.0 2,-0.4 -0.994 59.8-179.8-138.5 145.6 199.8 -7.3 71.0 76 76 A T E +G 83 0A 65 -2,-0.3 7,-0.2 7,-0.2 2,-0.2 -0.965 6.3 170.3-145.2 120.2 200.1 -10.0 68.4 77 77 A N E >> -G 82 0A 26 5,-3.2 4,-1.9 -2,-0.4 5,-1.8 -0.653 10.7-175.6-138.5 84.3 196.9 -11.7 67.1 78 78 A V T 45S+ 0 0 87 1,-0.2 -1,-0.1 -2,-0.2 -21,-0.1 0.806 87.2 50.0 -47.6 -35.6 197.7 -13.8 64.1 79 79 A D T 45S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.938 113.0 41.5 -72.9 -47.7 194.0 -14.5 63.7 80 80 A Q T 45S- 0 0 53 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.640 110.7-125.6 -71.6 -15.5 192.7 -10.9 63.8 81 81 A D T <5 + 0 0 11 -4,-1.9 -25,-2.3 1,-0.3 -24,-0.4 0.831 66.3 133.3 70.2 39.7 195.8 -10.2 61.6 82 82 A L E < +FG 55 77A 0 -5,-1.8 -5,-3.2 -27,-0.3 2,-0.3 -0.836 32.4 169.9-124.0 154.5 196.9 -7.5 64.1 83 83 A V E -FG 54 76A 0 -29,-1.4 -29,-2.3 -2,-0.3 2,-0.3 -0.939 12.2-171.4-152.5 151.3 200.1 -6.5 66.0 84 84 A G E -FG 53 75A 0 -9,-2.1 -10,-3.6 -2,-0.3 -9,-1.9 -0.970 9.0-168.8-153.8 140.1 200.7 -3.4 68.0 85 85 A W E -F 52 0A 0 -33,-2.0 -33,-3.1 -2,-0.3 -12,-0.1 -0.749 49.7 -78.1-118.3 165.4 203.6 -1.7 69.7 86 86 A P E -F 51 0A 56 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.494 64.8 -96.9 -63.7 137.2 203.5 1.2 72.2 87 87 A A - 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