==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-MAR-10 3M5N . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 815 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 548 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 298 36.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 2.0 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 . 62 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 5 0 0 3 1 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 18 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 . 4 4 15 7 21 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 . 0 4 0 0 0 0 5 3 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 1 981 A S > 0 0 122 0, 0.0 4,-0.9 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 169.1 -17.8 13.9 73.8 2 982 A H T 4 + 0 0 142 2,-0.2 3,-0.2 1,-0.1 4,-0.1 0.918 360.0 42.2 -62.9 -47.1 -19.2 14.1 70.2 3 983 A M T >4 S+ 0 0 141 1,-0.2 3,-2.2 2,-0.2 -1,-0.1 0.950 112.1 52.9 -65.3 -50.0 -15.7 15.0 68.8 4 984 A A T 34 S+ 0 0 84 1,-0.3 -1,-0.2 3,-0.0 -2,-0.2 0.673 108.9 51.9 -62.5 -17.6 -13.8 12.4 70.9 5 985 A S T 3< S+ 0 0 82 -4,-0.9 2,-0.5 -3,-0.2 -1,-0.3 0.349 80.8 119.4 -96.4 6.3 -16.2 9.7 69.7 6 986 A M < - 0 0 117 -3,-2.2 2,-0.1 -4,-0.1 -3,-0.0 -0.619 55.1-145.9 -78.3 124.0 -15.7 10.5 66.0 7 987 A K - 0 0 197 -2,-0.5 2,-0.4 1,-0.0 -2,-0.1 -0.352 3.1-131.8 -87.9 161.5 -14.3 7.6 64.1 8 988 A K - 0 0 155 -2,-0.1 2,-0.1 33,-0.0 -1,-0.0 -0.923 23.5-110.8-114.5 143.6 -11.8 7.5 61.2 9 989 A K - 0 0 157 -2,-0.4 49,-0.0 1,-0.1 0, 0.0 -0.453 42.2-125.0 -61.1 139.7 -12.1 5.6 58.0 10 990 A G - 0 0 12 1,-0.1 2,-0.2 -2,-0.1 73,-0.2 -0.134 28.0 -88.3 -74.6-178.1 -9.5 2.9 58.0 11 991 A S - 0 0 7 29,-2.3 73,-0.2 28,-0.2 2,-0.2 -0.585 42.0 -99.6 -84.0 151.5 -6.9 2.4 55.4 12 992 A V B -a 84 0A 0 71,-2.9 73,-3.1 -2,-0.2 2,-0.4 -0.536 45.2-150.8 -57.9 137.1 -7.3 0.2 52.3 13 993 A V E -C 57 0B 0 44,-2.5 44,-2.7 -2,-0.2 2,-0.5 -0.968 12.9-129.2-124.7 132.8 -5.7 -3.1 53.1 14 994 A I E +C 56 0B 7 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.715 32.9 168.6 -78.0 125.1 -4.1 -5.5 50.7 15 995 A V E - 0 0 13 40,-2.8 15,-2.2 -2,-0.5 16,-1.8 0.402 58.3 -24.7-123.9 -0.3 -5.6 -8.9 51.5 16 996 A G E -CD 55 29B 0 39,-1.4 39,-2.7 13,-0.3 2,-0.3 -0.966 58.9-120.3 176.4-168.6 -4.4 -11.0 48.6 17 997 A R E -CD 54 28B 39 11,-1.9 11,-2.5 37,-0.3 2,-0.7 -0.978 17.9-120.7-152.7 157.3 -3.3 -11.0 45.0 18 998 A I E -CD 53 27B 1 35,-2.1 2,-0.6 -2,-0.3 35,-0.6 -0.948 35.0-144.6-101.1 112.3 -4.1 -12.3 41.5 19 999 A N E + D 0 26B 30 7,-2.8 7,-1.5 -2,-0.7 3,-0.0 -0.730 37.7 152.9 -86.8 115.4 -1.0 -14.3 40.5 20 1000 A L + 0 0 48 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.138 46.1 94.2-125.1 12.5 -0.3 -13.9 36.8 21 1001 A S S S+ 0 0 83 3,-0.1 4,-0.1 2,-0.0 -1,-0.1 0.466 83.8 49.1 -92.8 -1.8 3.5 -14.4 36.7 22 1002 A G S S- 0 0 56 2,-0.5 3,-0.1 -3,-0.0 291,-0.0 -0.026 106.0 -78.5-111.2-149.5 3.3 -18.1 35.9 23 1003 A D S S+ 0 0 111 1,-0.1 2,-0.4 -2,-0.1 -3,-0.0 0.517 112.8 54.1 -92.3 -7.9 1.5 -20.5 33.5 24 1004 A T S S- 0 0 98 2,-0.0 -2,-0.5 0, 0.0 2,-0.5 -0.981 73.3-139.7-130.5 136.3 -1.7 -20.3 35.5 25 1005 A A + 0 0 35 -2,-0.4 2,-0.3 106,-0.1 -5,-0.2 -0.828 38.7 152.7 -90.0 132.4 -3.8 -17.3 36.8 26 1006 A Y E -D 19 0B 107 -7,-1.5 -7,-2.8 -2,-0.5 2,-0.2 -0.979 41.0-114.5-160.5 147.3 -5.1 -17.8 40.3 27 1007 A A E -D 18 0B 48 103,-0.3 2,-0.4 -2,-0.3 -9,-0.2 -0.538 25.8-167.0 -78.3 144.1 -6.2 -15.9 43.4 28 1008 A Q E -D 17 0B 55 -11,-2.5 -11,-1.9 -2,-0.2 2,-0.5 -1.000 13.3-143.5-128.9 136.4 -4.2 -16.0 46.7 29 1009 A Q E +D 16 0B 156 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.870 21.4 171.9 -94.3 134.1 -5.4 -14.8 50.0 30 1010 A T + 0 0 50 -15,-2.2 2,-0.3 -2,-0.5 -14,-0.2 0.524 67.4 34.7-114.5 -14.9 -2.6 -13.3 52.2 31 1011 A R - 0 0 44 -16,-1.8 -1,-0.3 -18,-0.1 2,-0.1 -0.981 69.3-148.7-139.7 137.4 -4.7 -11.8 55.0 32 1012 A G > - 0 0 33 -2,-0.3 4,-2.6 -3,-0.1 5,-0.2 -0.297 41.7 -81.2 -92.7-178.1 -7.9 -13.1 56.7 33 1013 A E H > S+ 0 0 132 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.854 123.8 44.3 -54.5 -53.7 -10.7 -11.1 58.3 34 1014 A E H > S+ 0 0 83 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.933 116.5 47.2 -60.1 -47.1 -9.2 -10.3 61.8 35 1015 A G H > S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.881 110.4 53.3 -64.7 -38.6 -5.9 -9.3 60.3 36 1016 A C H X S+ 0 0 13 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.947 109.8 47.7 -60.5 -47.7 -7.5 -7.2 57.7 37 1017 A Q H X S+ 0 0 119 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.892 113.4 46.7 -61.7 -42.9 -9.5 -5.3 60.3 38 1018 A E H X S+ 0 0 60 -4,-2.2 4,-2.2 1,-0.2 5,-0.2 0.934 113.4 48.4 -62.3 -48.7 -6.5 -4.7 62.6 39 1019 A T H X S+ 0 0 7 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.788 106.9 58.1 -63.2 -33.2 -4.3 -3.5 59.7 40 1020 A S H < S+ 0 0 10 -4,-1.9 -29,-2.3 -5,-0.2 -1,-0.2 0.887 109.9 42.7 -63.4 -40.6 -7.1 -1.2 58.5 41 1021 A Q H < S+ 0 0 99 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.900 122.9 36.2 -80.2 -35.0 -7.2 0.7 61.8 42 1022 A T H < S- 0 0 73 -4,-2.2 -2,-0.2 2,-0.1 -3,-0.2 0.870 90.1-142.7 -81.0 -37.9 -3.4 0.9 62.3 43 1023 A G < + 0 0 0 -4,-2.4 43,-2.0 -5,-0.2 2,-0.6 0.521 61.9 124.3 81.3 10.4 -2.5 1.4 58.7 44 1024 A R B -j 86 0C 152 41,-0.2 2,-0.6 -6,-0.2 -1,-0.2 -0.903 37.6-178.1-110.1 112.5 0.6 -0.8 59.3 45 1025 A D - 0 0 3 41,-1.4 44,-0.1 -2,-0.6 43,-0.1 -0.943 9.1-176.2-113.7 111.7 0.9 -3.8 57.0 46 1026 A K + 0 0 81 -2,-0.6 -1,-0.1 40,-0.1 -2,-0.0 0.711 50.1 107.3 -79.4 -24.2 3.9 -6.1 57.7 47 1027 A N S S- 0 0 63 -33,-0.1 2,-0.4 1,-0.1 -2,-0.1 -0.215 74.9-117.7 -58.4 143.1 3.3 -8.5 54.8 48 1028 A Q - 0 0 89 62,-0.0 2,-0.2 39,-0.0 62,-0.1 -0.711 29.6-133.7 -77.1 127.8 5.7 -8.3 51.9 49 1029 A V + 0 0 14 60,-0.7 2,-0.3 -2,-0.4 -32,-0.0 -0.577 27.8 177.2 -81.1 147.0 3.8 -7.3 48.7 50 1030 A E + 0 0 35 -2,-0.2 61,-0.2 3,-0.1 3,-0.1 -0.990 36.3 20.1-144.9 149.2 4.5 -9.2 45.5 51 1031 A G B S-k 111 0D 18 59,-0.6 61,-1.6 -2,-0.3 3,-0.1 -0.270 78.3 -85.2 89.4-178.3 3.0 -9.1 42.0 52 1032 A E S S+ 0 0 29 -34,-0.3 15,-2.6 1,-0.2 2,-0.5 0.644 103.8 56.2-107.1 -31.3 1.1 -6.6 39.9 53 1033 A V E -CE 18 66B 0 -35,-0.6 -35,-2.1 13,-0.2 2,-0.3 -0.959 65.7-169.8-116.1 119.4 -2.5 -7.1 40.8 54 1034 A Q E -CE 17 65B 2 11,-2.9 11,-2.2 -2,-0.5 2,-0.5 -0.774 20.7-135.9-101.7 150.5 -3.6 -6.8 44.5 55 1035 A I E -CE 16 64B 16 -39,-2.7 -40,-2.8 -2,-0.3 -39,-1.4 -0.930 35.3-170.1-100.3 123.3 -6.9 -7.8 46.1 56 1036 A V E -CE 14 63B 0 7,-2.9 7,-2.6 -2,-0.5 2,-0.3 -0.895 10.6-160.1-122.4 152.7 -7.7 -4.9 48.5 57 1037 A S E -CE 13 62B 11 -44,-2.7 -44,-2.5 -2,-0.3 2,-0.2 -0.971 13.2-175.4-132.7 147.5 -10.4 -4.4 51.2 58 1038 A T - 0 0 9 3,-2.5 -46,-0.1 -2,-0.3 -47,-0.1 -0.611 57.7 -87.3-113.6-176.1 -12.0 -1.6 53.1 59 1039 A A S S+ 0 0 97 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.773 127.1 29.1 -62.8 -23.3 -14.5 -2.4 55.9 60 1040 A T S S+ 0 0 114 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.589 119.9 37.7-115.8 -17.0 -17.4 -2.6 53.4 61 1041 A Q - 0 0 78 17,-0.1 -3,-2.5 96,-0.0 2,-0.4 -0.983 50.7-154.2-141.7 149.9 -15.9 -3.7 50.0 62 1042 A T E +E 57 0B 52 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.988 35.9 139.6-121.4 135.1 -13.3 -6.0 48.4 63 1043 A F E -E 56 0B 2 -7,-2.6 -7,-2.9 -2,-0.4 2,-0.3 -0.750 43.1 -85.1-152.9-166.7 -11.9 -5.0 45.0 64 1044 A L E -E 55 0B 0 95,-2.4 11,-0.4 -9,-0.2 2,-0.3 -0.780 21.0-163.6-116.9 162.1 -8.7 -4.9 43.0 65 1045 A A E -E 54 0B 0 -11,-2.2 -11,-2.9 -2,-0.3 2,-0.4 -0.989 11.0-156.7-145.8 141.0 -5.8 -2.6 42.5 66 1046 A T E -EF 53 73B 0 7,-2.7 7,-2.9 -2,-0.3 2,-0.6 -0.983 11.2-136.5-129.4 130.5 -3.2 -2.7 39.7 67 1047 A S E + F 0 72B 0 -15,-2.6 47,-2.9 -2,-0.4 2,-0.3 -0.757 31.8 160.4 -91.1 123.2 0.3 -1.4 39.5 68 1048 A I E > -gF 114 71B 1 3,-2.4 3,-1.4 -2,-0.6 47,-0.1 -0.991 68.9 -5.0-141.2 128.7 1.3 0.4 36.3 69 1049 A N T 3 S- 0 0 68 45,-0.8 3,-0.1 -2,-0.3 -1,-0.1 0.853 129.9 -54.0 55.9 38.1 4.3 2.8 35.9 70 1050 A G T 3 S+ 0 0 31 1,-0.2 37,-2.8 44,-0.1 2,-0.4 0.525 116.6 101.8 78.9 10.1 5.1 2.6 39.6 71 1051 A V E < -FH 68 106B 2 -3,-1.4 -3,-2.4 35,-0.3 2,-0.7 -0.965 66.4-136.5-126.8 134.5 1.7 3.6 41.0 72 1052 A L E -FH 67 105B 0 33,-2.8 33,-2.5 -2,-0.4 2,-0.3 -0.892 33.3-163.7 -89.3 116.8 -0.8 1.2 42.4 73 1053 A W E +FH 66 104B 0 -7,-2.9 -7,-2.7 -2,-0.7 2,-0.3 -0.778 18.8 155.5-108.2 148.6 -4.1 2.3 40.9 74 1054 A T E - 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