==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 11-JUL-11 3SU4 . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 386 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 36.8 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 2.1 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 . 0 0.0 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 . 34 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 9.6 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 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 2 9 2 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 1 990 A G 0 0 80 0, 0.0 2,-0.2 0, 0.0 73,-0.2 0.000 360.0 360.0 360.0 142.9 39.7 18.6 -4.4 2 991 A S - 0 0 5 29,-1.9 2,-0.3 71,-0.1 73,-0.2 -0.615 360.0-109.3 -90.1 152.5 36.4 18.6 -2.6 3 992 A V B -a 75 0A 0 71,-3.0 73,-3.0 -2,-0.2 2,-0.4 -0.621 41.7-155.2 -69.1 138.0 34.2 15.7 -1.6 4 993 A V E -C 48 0B 0 44,-2.7 44,-2.0 -2,-0.3 2,-0.5 -0.979 16.4-125.9-125.9 131.6 31.1 15.8 -3.8 5 994 A I E +C 47 0B 8 -2,-0.4 42,-0.2 71,-0.2 33,-0.1 -0.630 33.6 168.0 -71.3 122.0 27.6 14.5 -3.3 6 995 A V E - 0 0 16 40,-2.7 15,-2.5 -2,-0.5 16,-1.8 0.339 59.2 -24.4-120.1 2.1 26.7 12.3 -6.3 7 996 A G E -CD 46 20B 0 39,-1.2 39,-2.5 13,-0.3 2,-0.3 -0.985 58.6-116.0 173.6-174.7 23.6 10.5 -5.1 8 997 A R E -CD 45 19B 35 11,-2.5 11,-3.1 -2,-0.3 2,-0.6 -0.971 13.2-130.6-144.5 160.6 21.6 9.3 -2.2 9 998 A I E -CD 44 18B 0 35,-2.2 35,-0.7 -2,-0.3 2,-0.4 -0.977 31.8-145.9-108.8 112.1 20.2 6.2 -0.5 10 999 A N E + D 0 17B 18 7,-3.0 7,-1.4 -2,-0.6 32,-0.0 -0.699 27.7 167.3 -81.7 128.0 16.6 6.8 0.0 11 1000 A L + 0 0 44 -2,-0.4 -1,-0.1 5,-0.2 5,-0.1 0.327 53.0 90.2-119.8 1.9 15.3 5.2 3.2 12 1001 A S S S+ 0 0 100 3,-0.1 4,-0.1 2,-0.0 -1,-0.1 0.678 81.0 62.9 -80.1 -17.6 11.9 6.9 3.6 13 1002 A G S S- 0 0 51 2,-0.2 3,-0.1 4,-0.1 4,-0.0 -0.023 101.2 -83.2 -96.1-163.3 9.9 4.2 1.7 14 1003 A D S S+ 0 0 111 1,-0.2 2,-0.4 2,-0.0 -3,-0.0 0.830 114.3 23.9 -74.3 -36.7 9.0 0.5 1.9 15 1004 A T S S- 0 0 113 2,-0.0 -2,-0.2 -5,-0.0 -1,-0.2 -0.992 88.8-111.2-131.8 141.0 12.3 -0.6 0.3 16 1005 A A - 0 0 29 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.391 37.7-178.9 -67.3 142.3 15.7 1.2 0.1 17 1006 A Y E -D 10 0B 111 -7,-1.4 -7,-3.0 -2,-0.1 2,-0.3 -0.996 23.9-126.4-143.9 150.1 16.9 2.5 -3.3 18 1007 A A E -D 9 0B 50 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.718 20.8-163.6 -89.8 139.5 19.9 4.4 -4.6 19 1008 A Q E -D 8 0B 50 -11,-3.1 -11,-2.5 -2,-0.3 2,-0.5 -0.996 10.4-143.9-124.5 129.9 19.5 7.6 -6.6 20 1009 A Q E +D 7 0B 156 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.802 24.4 167.4 -89.6 130.9 22.2 9.1 -8.8 21 1010 A T + 0 0 43 -15,-2.5 2,-0.3 -2,-0.5 -14,-0.2 0.505 65.4 31.5-114.7 -12.6 22.3 12.9 -8.9 22 1011 A R - 0 0 45 -16,-1.8 -1,-0.3 -18,-0.1 2,-0.1 -0.996 65.1-147.7-151.1 140.9 25.7 13.4 -10.5 23 1012 A G > - 0 0 35 -2,-0.3 4,-2.2 -3,-0.1 5,-0.2 -0.227 42.7 -84.6 -96.0-169.8 27.9 11.6 -13.1 24 1013 A E H > S+ 0 0 90 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.892 126.1 46.0 -67.1 -43.0 31.7 11.4 -13.5 25 1014 A E H > S+ 0 0 84 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.946 114.7 47.3 -67.4 -49.4 32.1 14.7 -15.4 26 1015 A G H > S+ 0 0 26 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.888 112.3 50.8 -55.8 -41.8 29.9 16.6 -13.1 27 1016 A C H X S+ 0 0 10 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.930 109.2 49.3 -66.4 -46.0 31.7 15.2 -10.0 28 1017 A Q H X S+ 0 0 58 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.916 115.3 44.5 -57.6 -44.6 35.2 16.0 -11.3 29 1018 A E H X S+ 0 0 59 -4,-2.1 4,-2.2 1,-0.2 5,-0.3 0.919 113.2 49.1 -70.0 -45.7 34.1 19.6 -12.1 30 1019 A T H X S+ 0 0 9 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.795 108.2 56.6 -62.6 -30.8 32.2 20.2 -8.8 31 1020 A S H < S+ 0 0 9 -4,-1.9 -29,-1.9 -5,-0.2 -1,-0.2 0.922 108.2 46.1 -67.0 -45.2 35.2 18.8 -6.9 32 1021 A Q H < S+ 0 0 87 -4,-1.7 -2,-0.2 -31,-0.2 -1,-0.2 0.931 123.2 33.5 -61.6 -49.4 37.6 21.4 -8.4 33 1022 A T H < S- 0 0 90 -4,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.819 88.9-146.9 -79.4 -34.8 35.3 24.4 -7.8 34 1023 A G < + 0 0 0 -4,-2.4 43,-1.8 -5,-0.3 2,-0.7 0.608 58.6 124.3 74.0 11.7 33.7 23.1 -4.6 35 1024 A R B +j 77 0C 53 41,-0.2 2,-0.5 -5,-0.2 -1,-0.2 -0.911 33.3 173.8-107.9 108.0 30.5 24.8 -5.6 36 1025 A D + 0 0 6 41,-1.9 44,-0.1 -2,-0.7 43,-0.1 -0.958 12.2 177.8-117.5 115.6 27.5 22.4 -5.6 37 1026 A K + 0 0 92 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.357 40.8 123.0 -98.2 4.4 24.1 24.0 -6.2 38 1027 A N S S- 0 0 65 1,-0.1 2,-0.2 -33,-0.1 -2,-0.1 -0.357 70.6-104.7 -67.2 144.9 22.2 20.7 -6.1 39 1028 A Q - 0 0 83 -2,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.493 34.4-144.9 -66.1 131.7 19.3 20.2 -3.7 40 1029 A V + 0 0 24 60,-0.5 2,-0.3 -2,-0.2 -32,-0.0 -0.823 26.1 165.2 -97.7 140.9 20.3 17.9 -0.8 41 1030 A E + 0 0 79 -2,-0.4 61,-0.2 3,-0.1 3,-0.0 -0.989 31.4 18.4-148.0 158.0 17.8 15.5 0.8 42 1031 A G B S-k 102 0D 22 59,-0.5 61,-1.8 -2,-0.3 -32,-0.1 -0.125 79.0 -78.8 84.4-173.1 17.7 12.5 3.1 43 1032 A E S S+ 0 0 44 -34,-0.3 15,-2.6 1,-0.2 2,-0.5 0.806 105.0 52.5 -99.1 -39.3 20.0 10.9 5.6 44 1033 A V E -CE 9 57B 0 -35,-0.7 -35,-2.2 13,-0.2 2,-0.3 -0.924 64.1-170.1-113.2 120.5 22.5 9.0 3.5 45 1034 A Q E -CE 8 56B 0 11,-3.0 11,-2.3 -2,-0.5 2,-0.5 -0.798 21.3-133.5-103.7 148.7 24.5 10.6 0.7 46 1035 A I E -CE 7 55B 13 -39,-2.5 -40,-2.7 -2,-0.3 -39,-1.2 -0.911 36.6-171.3 -94.7 127.4 26.6 8.8 -1.9 47 1036 A V E -CE 5 54B 0 7,-2.8 7,-2.5 -2,-0.5 2,-0.3 -0.835 11.6-170.1-125.6 157.5 29.9 10.8 -2.1 48 1037 A S E -CE 4 53B 13 -44,-2.0 -44,-2.7 -2,-0.3 5,-0.2 -1.000 15.9-166.4-146.1 149.6 33.0 10.9 -4.2 49 1038 A T - 0 0 5 3,-2.6 -46,-0.1 -2,-0.3 -18,-0.1 -0.354 57.7 -85.8-101.8-165.4 36.4 12.4 -4.6 50 1039 A A S S+ 0 0 87 -2,-0.2 -22,-0.1 1,-0.1 3,-0.1 0.803 126.9 27.7 -70.3 -27.6 38.2 12.1 -7.9 51 1040 A T S S+ 0 0 116 1,-0.1 2,-0.3 0, 0.0 -1,-0.1 0.629 120.5 38.2-114.1 -21.5 39.5 8.6 -7.0 52 1041 A Q - 0 0 94 17,-0.1 -3,-2.6 96,-0.0 2,-0.4 -0.961 53.5-157.6-139.1 152.6 37.1 7.0 -4.6 53 1042 A T E +E 48 0B 53 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.983 30.7 130.6-132.9 143.8 33.3 6.7 -4.0 54 1043 A F E -E 47 0B 7 -7,-2.5 -7,-2.8 -2,-0.4 2,-0.3 -0.778 45.9 -74.5-165.0-162.8 31.7 5.9 -0.7 55 1044 A L E -E 46 0B 0 95,-2.7 11,-0.5 -9,-0.2 2,-0.3 -0.789 21.3-162.7-121.0 164.2 28.9 7.1 1.7 56 1045 A A E -E 45 0B 0 -11,-2.3 -11,-3.0 -2,-0.3 2,-0.4 -0.990 11.2-158.8-144.5 141.3 28.2 9.8 4.2 57 1046 A T E -EF 44 64B 0 7,-2.4 7,-3.0 -2,-0.3 2,-0.5 -0.979 14.0-132.1-130.7 130.5 25.4 9.7 6.9 58 1047 A S E + F 0 63B 0 -15,-2.6 47,-2.8 -2,-0.4 2,-0.3 -0.723 33.4 161.8 -85.5 124.6 23.8 12.6 8.8 59 1048 A I E > -gF 105 62B 0 3,-2.6 3,-1.2 -2,-0.5 47,-0.1 -0.978 68.6 -4.6-143.3 127.3 23.5 12.2 12.6 60 1049 A N T 3 S- 0 0 57 45,-0.8 3,-0.1 -2,-0.3 -1,-0.1 0.881 129.6 -56.1 55.9 41.4 22.9 15.0 15.1 61 1050 A G T 3 S+ 0 0 35 1,-0.2 37,-2.7 44,-0.1 2,-0.4 0.583 116.8 108.8 71.5 10.2 23.1 17.6 12.4 62 1051 A V E < -FH 59 97B 3 -3,-1.2 -3,-2.6 35,-0.3 2,-0.8 -0.973 65.8-137.1-118.0 133.2 26.6 16.5 11.2 63 1052 A L E -FH 58 96B 0 33,-3.0 33,-2.5 -2,-0.4 -5,-0.3 -0.815 33.8-165.9 -86.8 109.2 27.3 14.7 7.9 64 1053 A W E +FH 57 95B 0 -7,-3.0 -7,-2.4 -2,-0.8 2,-0.3 -0.660 19.4 149.2-100.8 152.0 29.7 12.0 8.9 65 1054 A T E - H 0 94B 0 29,-2.2 29,-2.1 -2,-0.3 2,-0.3 -0.907 46.2 -67.2-159.0-172.9 32.0 9.7 6.8 66 1055 A V E >> - H 0 93B 0 -11,-0.5 4,-2.6 -2,-0.3 3,-1.1 -0.658 24.9-140.6 -93.3 141.1 35.3 7.9 6.9 67 1056 A Y H 3> S+ 0 0 14 25,-1.1 4,-3.0 -2,-0.3 26,-0.1 0.881 102.9 62.0 -60.5 -39.8 38.7 9.5 7.0 68 1057 A H H 34 S+ 0 0 35 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.669 113.8 36.7 -67.4 -14.9 40.1 6.9 4.7 69 1058 A G H <4 S+ 0 0 2 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.2 0.839 129.3 28.0 -93.2 -50.1 37.6 8.1 2.0 70 1059 A A H >< S- 0 0 0 -4,-2.6 3,-1.9 1,-0.2 -3,-0.2 0.621 78.4-169.2 -90.3 -17.4 37.5 11.9 2.6 71 1060 A G T 3< - 0 0 16 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.341 68.7 -43.6 52.5-137.9 40.9 12.7 4.1 72 1061 A T T 3 S+ 0 0 90 15,-0.1 12,-0.4 22,-0.1 -1,-0.2 0.133 99.5 143.6-102.1 19.6 40.8 16.3 5.4 73 1062 A R < - 0 0 89 -3,-1.9 -71,-0.1 1,-0.1 2,-0.1 -0.143 50.8-117.9 -65.0 152.1 38.9 17.5 2.3 74 1063 A T - 0 0 37 -73,-0.2 -71,-3.0 9,-0.1 2,-0.4 -0.356 27.6-121.6 -69.1 161.6 36.2 20.2 2.1 75 1064 A I B -aB 3 82A 6 7,-2.0 7,-2.6 -73,-0.2 -71,-0.2 -0.918 26.1-113.8-106.2 138.5 32.8 19.2 0.9 76 1065 A A + 0 0 4 -73,-3.0 -71,-0.2 -2,-0.4 -41,-0.2 -0.511 48.0 163.8 -68.2 139.1 31.3 21.0 -2.1 77 1066 A S B > -j 35 0C 23 -43,-1.8 -41,-1.9 -2,-0.2 3,-1.6 -0.880 53.3 -88.5-147.0 175.9 28.3 23.2 -1.1 78 1067 A P T 3 S+ 0 0 107 0, 0.0 -41,-0.1 0, 0.0 -43,-0.0 0.829 127.3 44.1 -59.9 -33.5 26.1 26.1 -2.5 79 1068 A K T 3 S- 0 0 101 1,-0.4 -44,-0.1 -43,-0.1 -42,-0.1 0.105 125.8 -96.0 -96.3 19.9 28.4 28.7 -0.9 80 1069 A G S < S- 0 0 12 -3,-1.6 -1,-0.4 -44,-0.1 -46,-0.2 -0.471 77.4 -4.7 92.2-171.5 31.6 26.9 -2.1 81 1070 A P - 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