==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-AUG-10 3O8D . COMPND 2 MOLECULE: HCV NS3 PROTEASE/HELICASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1B; . AUTHOR T.C.APPLEBY,J.R.SOMOZA . 1290 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50384.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 876 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 152 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 188 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.1 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 0.1 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 . 114 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 246 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.6 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 2 0 2 1 6 4 3 1 2 7 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 19 2 2 10 6 2 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 . 4 4 10 2 12 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 ANTIPARALLEL BRIDGES PER LADDER . 2 6 0 0 2 2 0 4 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 -15 A G 0 0 77 0, 0.0 34,-0.2 0, 0.0 76,-0.1 0.000 360.0 360.0 360.0 171.6 16.8 85.4 33.4 2 -14 A S - 0 0 4 32,-2.7 76,-0.2 31,-0.1 2,-0.2 -0.422 360.0-110.5 -81.7 148.7 15.2 85.8 30.0 3 -13 A V B -a 78 0A 0 74,-3.1 76,-2.9 -2,-0.1 2,-0.4 -0.571 43.2-150.9 -64.0 140.7 14.9 83.3 27.1 4 -12 A V E -C 51 0B 0 47,-2.6 47,-2.0 -2,-0.2 2,-0.6 -0.959 16.4-127.2-127.9 132.3 17.2 84.6 24.3 5 -11 A I E +C 50 0B 11 -2,-0.4 45,-0.3 74,-0.3 36,-0.1 -0.675 33.5 167.9 -72.6 121.5 17.1 84.3 20.5 6 -10 A V E - 0 0 18 43,-3.1 18,-2.5 -2,-0.6 19,-1.4 0.408 60.9 -27.8-117.6 -4.5 20.5 82.8 19.6 7 -9 A G E -CD 49 23B 2 42,-1.3 42,-3.5 16,-0.3 2,-0.3 -0.980 59.2-115.9 178.7-168.3 19.8 82.0 16.0 8 -8 A R E -CD 48 22B 19 14,-2.9 14,-2.7 40,-0.3 2,-0.6 -0.969 13.2-128.1-148.2 159.6 17.2 81.0 13.4 9 -7 A I E -CD 47 21B 1 38,-2.4 38,-0.6 -2,-0.3 2,-0.5 -0.970 28.3-146.4-108.9 114.6 16.2 78.2 11.1 10 -6 A I E - D 0 20B 35 10,-3.0 10,-1.5 -2,-0.6 2,-0.3 -0.711 12.7-149.6 -86.1 122.7 15.7 79.6 7.5 11 -5 A L E - D 0 19B 27 -2,-0.5 8,-0.2 8,-0.2 2,-0.1 -0.684 19.2-108.7 -95.3 144.6 12.9 77.8 5.6 12 -4 A S - 0 0 38 6,-2.5 3,-0.1 -2,-0.3 -1,-0.1 -0.381 19.7-156.0 -66.4 144.7 12.9 77.4 1.8 13 -3 A G S S+ 0 0 86 1,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.900 71.3 42.7 -84.8 -46.4 10.4 79.5 -0.1 14 -2 A S S S- 0 0 110 2,-0.1 -1,-0.2 3,-0.0 2,-0.1 -0.836 104.2 -20.1-114.9 137.8 9.9 77.4 -3.3 15 -1 A G S S+ 0 0 67 -2,-0.4 3,-0.1 -3,-0.1 -3,-0.0 -0.420 107.7 20.9 83.9-148.2 9.6 73.7 -3.9 16 0 A S S S- 0 0 103 -2,-0.1 2,-0.6 1,-0.1 -2,-0.1 -0.302 91.6-101.1 -57.9 142.0 10.5 70.8 -1.7 17 3 A I + 0 0 32 -6,-0.1 2,-0.3 -4,-0.0 -1,-0.1 -0.566 54.3 160.6 -77.7 116.5 10.8 71.9 1.9 18 4 A T - 0 0 84 -2,-0.6 -6,-2.5 -3,-0.1 2,-0.3 -0.878 15.2-166.6-129.0 165.7 14.4 72.5 3.1 19 5 A A E -D 11 0B 21 106,-0.4 2,-0.3 -2,-0.3 -8,-0.2 -0.976 7.1-170.6-149.2 155.3 16.0 74.4 5.9 20 6 A Y E -D 10 0B 91 -10,-1.5 -10,-3.0 -2,-0.3 2,-0.3 -0.988 23.1-116.5-148.7 159.0 19.3 75.7 7.2 21 7 A S E -D 9 0B 40 -2,-0.3 990,-0.5 -12,-0.2 2,-0.4 -0.689 16.3-170.1-101.2 144.2 20.6 77.3 10.4 22 8 A Q E -De 81011B 38 -14,-2.7 -14,-2.9 -2,-0.3 2,-0.4 -0.993 12.4-154.2-126.7 122.5 22.0 80.7 11.1 23 9 A Q E +D 7 0B 92 988,-2.7 -16,-0.3 -2,-0.4 3,-0.1 -0.855 13.3 179.3 -97.5 133.1 23.6 81.3 14.5 24 10 A T + 0 0 32 -18,-2.5 2,-0.3 -2,-0.4 -17,-0.2 0.608 59.5 23.6-116.1 -17.2 23.6 84.9 15.7 25 11 A R - 0 0 34 -19,-1.4 -1,-0.3 4,-0.0 2,-0.0 -0.990 63.2-137.7-149.0 149.5 25.2 85.0 19.2 26 12 A G > - 0 0 44 -2,-0.3 4,-1.7 -3,-0.1 5,-0.1 -0.078 47.1 -80.0 -85.0-168.1 27.7 82.9 21.2 27 13 A L H > S+ 0 0 76 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.880 124.5 54.9 -64.8 -42.8 27.5 82.0 24.9 28 14 A L H > S+ 0 0 54 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.956 112.1 42.4 -59.4 -52.0 28.8 85.3 26.2 29 15 A G H > S+ 0 0 24 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.863 111.5 58.5 -60.1 -35.7 26.2 87.4 24.5 30 16 A C H X S+ 0 0 4 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.985 112.0 37.5 -59.9 -59.4 23.6 84.9 25.4 31 17 A I H X S+ 0 0 1 -4,-2.5 4,-1.7 2,-0.2 3,-0.3 0.964 117.2 49.4 -57.1 -60.6 24.2 85.2 29.1 32 18 A I H >X S+ 0 0 82 -4,-2.4 4,-2.1 1,-0.3 3,-0.6 0.912 115.9 45.4 -43.2 -50.1 24.8 88.9 29.2 33 19 A T H 3X S+ 0 0 10 -4,-2.7 4,-2.1 -5,-0.3 5,-0.3 0.843 105.6 59.6 -65.0 -37.9 21.6 89.4 27.1 34 20 A S H 3< S+ 0 0 10 -4,-2.5 -32,-2.7 -3,-0.3 -1,-0.2 0.782 110.7 44.4 -61.1 -28.6 19.6 87.0 29.3 35 21 A L H << S+ 0 0 96 -4,-1.7 -2,-0.2 -3,-0.6 -1,-0.1 0.966 117.1 38.2 -82.2 -64.0 20.3 89.3 32.2 36 22 A T H < S- 0 0 73 -4,-2.1 -2,-0.2 1,-0.2 -3,-0.2 0.830 93.2-144.9 -55.9 -27.6 19.7 92.7 30.9 37 23 A G < + 0 0 0 -4,-2.1 43,-2.3 -5,-0.3 2,-0.6 0.580 61.6 127.1 67.5 9.1 16.8 91.1 29.0 38 24 A R B +k 80 0C 102 -5,-0.3 2,-0.5 -6,-0.2 -1,-0.2 -0.891 36.0 177.5-102.4 114.8 17.8 93.7 26.4 39 25 A D + 0 0 11 41,-1.5 44,-0.2 -2,-0.6 43,-0.1 -0.958 9.5 179.0-120.6 111.3 18.5 92.2 23.0 40 26 A K + 0 0 135 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.617 43.4 117.4 -86.6 -15.0 19.4 94.7 20.3 41 27 A N S S- 0 0 70 1,-0.1 2,-0.4 -36,-0.1 -2,-0.1 -0.152 72.7-109.4 -57.2 143.8 19.8 92.2 17.5 42 28 A Q - 0 0 133 62,-0.0 2,-0.4 39,-0.0 -1,-0.1 -0.606 32.2-141.4 -70.6 129.5 17.6 92.3 14.4 43 29 A V + 0 0 14 60,-0.7 2,-0.3 -2,-0.4 -35,-0.0 -0.796 25.7 176.2 -94.0 136.9 15.2 89.4 14.4 44 30 A E + 0 0 78 -2,-0.4 61,-0.2 3,-0.1 3,-0.0 -0.877 34.8 17.2-132.8 166.9 14.4 87.7 11.1 45 31 A G S S- 0 0 13 59,-0.4 61,-1.8 -2,-0.3 -35,-0.1 0.037 79.4 -88.9 66.2-173.6 12.5 84.7 9.8 46 32 A E S S+ 0 0 33 -37,-0.3 15,-2.4 59,-0.2 2,-0.6 0.628 103.5 64.3-113.2 -20.5 9.7 82.7 11.5 47 33 A V E -CF 9 60B 0 -38,-0.6 -38,-2.4 13,-0.2 2,-0.3 -0.929 67.1-168.9-111.6 113.6 11.6 80.0 13.3 48 34 A Q E -CF 8 59B 1 11,-2.7 11,-1.9 -2,-0.6 2,-0.6 -0.756 20.9-134.8 -99.9 143.1 13.9 81.2 16.1 49 35 A V E -CF 7 58B 14 -42,-3.5 -43,-3.1 -2,-0.3 -42,-1.3 -0.890 33.6-169.4 -93.1 121.4 16.5 79.2 18.0 50 36 A V E -CF 5 57B 1 7,-2.8 7,-2.6 -2,-0.6 2,-0.4 -0.831 8.3-172.3-116.8 151.9 16.0 80.2 21.6 51 37 A S E -CF 4 56B 20 -47,-2.0 -47,-2.6 -2,-0.3 5,-0.2 -0.999 14.0-164.6-145.2 141.0 18.1 79.4 24.7 52 38 A T - 0 0 8 3,-3.3 -49,-0.1 -2,-0.4 -21,-0.1 -0.490 54.3 -87.2-100.2-173.5 18.0 79.8 28.4 53 39 A A S S+ 0 0 45 -2,-0.2 -22,-0.1 1,-0.2 3,-0.1 0.859 126.5 22.4 -61.2 -35.3 21.1 79.4 30.5 54 40 A T S S+ 0 0 139 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.651 122.2 42.3-109.4 -22.1 20.7 75.7 30.7 55 41 A Q - 0 0 70 17,-0.1 -3,-3.3 18,-0.0 2,-0.3 -0.921 54.5-158.2-134.0 155.9 18.5 74.6 27.8 56 42 A S E +F 51 0B 36 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.988 27.7 132.4-134.8 143.3 18.1 75.3 24.0 57 43 A F E -F 50 0B 0 -7,-2.6 -7,-2.8 -2,-0.3 2,-0.3 -0.861 43.5 -75.2-166.7-164.5 15.0 74.8 21.8 58 44 A L E -F 49 0B 0 95,-2.9 11,-0.4 -2,-0.2 2,-0.3 -0.734 20.4-163.5-118.0 162.2 12.8 76.4 19.1 59 45 A A E -F 48 0B 0 -11,-1.9 -11,-2.7 -2,-0.3 2,-0.4 -0.994 9.7-157.2-141.4 139.5 10.1 79.0 18.8 60 46 A T E -FG 47 67B 0 7,-2.2 7,-2.6 -2,-0.3 2,-0.5 -0.968 13.0-135.5-123.1 129.0 7.7 79.5 15.8 61 47 A C E + G 0 66B 1 -15,-2.4 47,-3.1 -2,-0.4 2,-0.4 -0.707 30.0 165.5 -86.1 124.7 5.9 82.7 14.9 62 48 A V E > -hG 108 65B 1 3,-2.7 3,-1.5 -2,-0.5 47,-0.1 -0.992 67.9 -4.1-137.9 129.2 2.2 82.3 13.9 63 49 A N T 3 S- 0 0 62 45,-0.8 3,-0.1 -2,-0.4 -1,-0.1 0.836 129.7 -54.4 61.4 34.7 -0.2 85.2 13.7 64 50 A G T 3 S+ 0 0 34 1,-0.2 37,-2.9 44,-0.1 2,-0.4 0.518 117.0 109.1 77.8 5.6 2.2 87.8 15.0 65 51 A V E < -GI 62 100B 5 -3,-1.5 -3,-2.7 35,-0.3 2,-0.8 -0.953 66.6-136.0-115.1 135.2 3.0 85.7 18.2 66 52 A C E -GI 61 99B 1 33,-3.6 33,-2.2 -2,-0.4 2,-0.3 -0.806 33.5-162.2 -86.7 109.5 6.2 83.9 18.8 67 53 A W E +GI 60 98B 0 -7,-2.6 -7,-2.2 -2,-0.8 2,-0.3 -0.703 20.7 148.3-101.6 143.9 5.1 80.5 20.2 68 54 A T E - I 0 97B 0 29,-2.4 29,-2.8 -2,-0.3 2,-0.3 -0.923 46.2 -69.7-154.4-172.3 7.0 77.8 22.1 69 55 A V E >> - I 0 96B 0 -11,-0.4 4,-2.7 -2,-0.3 3,-0.8 -0.589 24.2-143.0 -89.7 139.9 6.6 75.1 24.8 70 56 A Y H 3> S+ 0 0 1 25,-0.6 4,-3.0 -2,-0.3 -1,-0.1 0.908 102.0 60.9 -62.9 -38.2 5.9 75.7 28.4 71 57 A H H 34 S+ 0 0 32 1,-0.2 -1,-0.2 24,-0.2 25,-0.1 0.714 114.6 35.7 -66.5 -17.1 8.1 72.8 29.5 72 58 A G H <4 S+ 0 0 8 -3,-0.8 -2,-0.2 23,-0.1 -1,-0.2 0.848 130.6 26.1 -95.7 -47.3 11.0 74.6 27.8 73 59 A A H >< S- 0 0 0 -4,-2.7 3,-1.7 1,-0.2 -3,-0.2 0.645 79.4-167.5 -95.8 -17.3 10.3 78.3 28.4 74 60 A G T 3< - 0 0 0 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.353 67.0 -44.2 55.6-140.4 8.3 78.3 31.6 75 61 A S T 3 S+ 0 0 28 267,-0.1 12,-0.5 15,-0.1 -1,-0.2 0.198 97.4 146.2-101.7 15.0 6.8 81.7 32.2 76 62 A K < - 0 0 63 -3,-1.7 2,-0.1 1,-0.1 -74,-0.1 -0.033 49.8-116.4 -57.1 151.6 10.1 83.4 31.3 77 63 A T - 0 0 35 -76,-0.1 -74,-3.1 9,-0.1 2,-0.5 -0.424 24.6-124.5 -75.6 161.0 10.4 86.7 29.5 78 64 A L B -aB 3 85A 0 7,-2.3 7,-2.4 -76,-0.2 -74,-0.2 -0.958 29.2-110.2-107.5 128.9 12.0 86.9 26.1 79 65 A A + 0 0 4 -76,-2.9 -74,-0.3 -2,-0.5 -41,-0.2 -0.334 49.4 171.7 -60.9 133.1 14.9 89.3 25.7 80 66 A G B > -k 38 0C 2 -43,-2.3 -41,-1.5 -47,-0.1 3,-1.1 -0.878 46.0 -95.9-143.1 170.1 13.9 92.2 23.5 81 67 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 -41,-0.1 0.946 125.0 38.1 -55.7 -59.2 15.1 95.6 22.3 82 68 A K T 3 S- 0 0 200 1,-0.3 -44,-0.1 -44,-0.1 -42,-0.1 0.466 131.8 -92.9 -69.5 -1.3 13.3 97.8 24.9 83 69 A G S < S+ 0 0 4 -3,-1.1 -1,-0.3 -46,-0.2 -46,-0.2 -0.751 81.7 7.2 116.6-168.0 14.1 95.0 27.4 84 70 A P - 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