==== 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 3M5O . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 410 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19533.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 150 36.6 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 36 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 8.3 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 3 0 0 2 0 0 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 . 9 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 . 2 2 8 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 2 0 0 0 0 2 2 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 1 982 A H 0 0 180 0, 0.0 4,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.1 28.3 -13.6 -40.7 2 983 A M + 0 0 130 1,-0.2 3,-0.4 2,-0.2 0, 0.0 0.800 360.0 55.6 -72.3 -32.4 26.5 -14.4 -37.4 3 984 A A S S+ 0 0 104 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.853 106.6 52.8 -65.2 -34.4 28.5 -11.8 -35.4 4 985 A S S S+ 0 0 111 2,-0.0 2,-0.6 0, 0.0 -1,-0.2 0.669 88.2 102.1 -72.6 -17.8 27.2 -9.2 -37.9 5 986 A M - 0 0 125 -4,-0.5 2,-0.3 -3,-0.4 -3,-0.0 -0.584 53.0-179.5 -76.1 116.3 23.6 -10.4 -37.3 6 987 A K - 0 0 86 -2,-0.6 2,-0.2 1,-0.0 3,-0.1 -0.750 26.7-107.5-113.8 159.1 21.7 -8.0 -35.0 7 988 A K - 0 0 176 -2,-0.3 2,-0.1 1,-0.1 -1,-0.0 -0.481 40.2 -97.0 -81.2 154.6 18.2 -8.0 -33.6 8 989 A K - 0 0 154 -2,-0.2 74,-0.2 1,-0.1 -1,-0.1 -0.366 48.7-102.6 -62.7 149.7 15.5 -5.6 -34.8 9 990 A G - 0 0 15 1,-0.1 2,-0.2 72,-0.1 31,-0.2 -0.124 34.4-101.7 -70.5 168.3 15.0 -2.5 -32.6 10 991 A S - 0 0 5 29,-2.3 73,-0.2 28,-0.2 2,-0.2 -0.603 36.7-101.4 -81.0 154.7 12.3 -1.9 -30.1 11 992 A V B -a 83 0A 0 71,-2.9 73,-2.7 -2,-0.2 2,-0.4 -0.559 44.3-151.1 -63.6 141.0 9.3 0.2 -30.8 12 993 A V E -C 56 0B 0 44,-2.3 44,-2.4 -2,-0.2 2,-0.6 -0.979 13.7-129.1-126.2 130.7 9.9 3.6 -29.0 13 994 A I E +C 55 0B 6 -2,-0.4 42,-0.3 71,-0.2 33,-0.1 -0.708 33.4 168.2 -74.3 120.6 7.4 6.0 -27.6 14 995 A V E - 0 0 13 40,-2.7 15,-2.6 -2,-0.6 16,-1.5 0.347 58.5 -25.4-117.3 0.9 8.3 9.4 -29.1 15 996 A G E -CD 54 28B 0 39,-1.2 39,-2.4 13,-0.3 2,-0.3 -0.977 58.1-120.0 175.1-171.5 5.3 11.5 -28.2 16 997 A R E -CD 53 27B 27 11,-2.2 11,-2.6 37,-0.3 2,-0.7 -0.979 17.8-120.4-150.7 160.7 1.6 11.5 -27.3 17 998 A I E -CD 52 26B 2 35,-2.4 35,-0.6 -2,-0.3 2,-0.5 -0.947 33.3-144.8-104.4 115.5 -1.8 12.8 -28.5 18 999 A N E + D 0 25B 27 7,-3.0 7,-1.7 -2,-0.7 32,-0.0 -0.718 34.7 156.6 -85.3 124.2 -3.1 14.9 -25.6 19 1000 A L + 0 0 43 -2,-0.5 -1,-0.1 5,-0.2 5,-0.1 0.279 49.7 90.2-126.6 3.6 -6.9 14.6 -25.3 20 1001 A S S S+ 0 0 36 2,-0.0 4,-0.1 3,-0.0 2,-0.1 0.428 80.7 63.9 -90.1 -0.4 -7.5 15.5 -21.6 21 1002 A G S S- 0 0 48 2,-0.6 289,-0.0 289,-0.1 3,-0.0 -0.112 103.9 -94.9 -94.4-160.7 -7.9 19.3 -22.2 22 1003 A D S S+ 0 0 111 -2,-0.1 2,-0.4 2,-0.0 -2,-0.0 0.384 112.2 62.7 -88.4 -2.9 -10.5 21.1 -24.2 23 1004 A T S S- 0 0 98 2,-0.0 -2,-0.6 0, 0.0 2,-0.5 -0.951 75.9-140.4-126.1 141.1 -8.0 20.9 -27.0 24 1005 A A + 0 0 34 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.872 35.7 157.7 -96.6 131.2 -6.4 18.0 -28.9 25 1006 A Y E -D 18 0B 107 -7,-1.7 -7,-3.0 -2,-0.5 2,-0.3 -0.990 38.4-120.5-155.5 147.6 -2.7 18.3 -29.7 26 1007 A A E -D 17 0B 44 103,-0.3 2,-0.4 -2,-0.3 -9,-0.2 -0.645 24.9-164.5 -85.4 142.2 0.3 16.3 -30.5 27 1008 A Q E -D 16 0B 36 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.4 -0.998 11.1-144.2-126.5 131.2 3.4 16.5 -28.2 28 1009 A Q E +D 15 0B 159 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.806 20.9 172.4 -93.9 135.0 6.8 15.2 -29.1 29 1010 A T + 0 0 47 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.504 66.7 35.6-118.5 -11.3 8.8 13.7 -26.2 30 1011 A R S S- 0 0 25 -16,-1.5 -1,-0.3 -18,-0.1 2,-0.1 -0.970 70.0-144.7-146.1 130.6 11.8 12.3 -28.0 31 1012 A G > - 0 0 29 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 -0.191 42.2 -85.2 -81.9-179.5 13.7 13.6 -31.0 32 1013 A E H > S+ 0 0 159 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.859 124.5 47.6 -60.1 -42.7 15.3 11.5 -33.7 33 1014 A E H > S+ 0 0 123 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.938 113.2 48.1 -69.3 -45.4 18.6 10.8 -32.0 34 1015 A G H > S+ 0 0 15 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 111.2 52.0 -58.8 -41.4 17.0 9.8 -28.7 35 1016 A C H X S+ 0 0 17 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.934 109.5 48.8 -61.5 -44.4 14.6 7.5 -30.6 36 1017 A Q H X S+ 0 0 114 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.947 114.1 45.8 -61.8 -48.1 17.4 5.8 -32.4 37 1018 A E H X S+ 0 0 116 -4,-2.5 4,-2.4 1,-0.2 3,-0.4 0.927 114.1 48.4 -58.2 -50.0 19.4 5.2 -29.2 38 1019 A T H X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.813 105.3 58.1 -64.3 -33.8 16.3 4.0 -27.3 39 1020 A S H < S+ 0 0 11 -4,-2.2 -29,-2.3 -5,-0.2 -1,-0.2 0.863 111.7 43.3 -65.1 -34.1 15.3 1.6 -30.1 40 1021 A Q H < S+ 0 0 121 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.915 121.6 35.1 -78.0 -45.0 18.7 -0.1 -29.7 41 1022 A T H < S- 0 0 69 -4,-2.4 -2,-0.2 2,-0.1 -3,-0.2 0.811 89.7-142.2 -78.2 -32.3 18.9 -0.3 -25.9 42 1023 A G < + 0 0 0 -4,-2.4 43,-2.2 -5,-0.3 2,-0.7 0.539 61.8 126.6 74.0 10.6 15.2 -0.9 -25.3 43 1024 A R B +j 85 0C 139 41,-0.2 2,-0.6 -6,-0.2 -1,-0.2 -0.883 33.2 174.5-109.2 109.6 15.6 1.4 -22.3 44 1025 A D + 0 0 4 41,-1.7 44,-0.1 -2,-0.7 43,-0.1 -0.942 9.5 176.3-117.0 108.9 13.2 4.3 -22.1 45 1026 A K + 0 0 138 -2,-0.6 -1,-0.1 40,-0.1 -2,-0.0 0.431 44.2 115.3 -93.1 0.5 13.4 6.3 -18.9 46 1027 A N S S- 0 0 43 -33,-0.1 2,-0.6 1,-0.1 -2,-0.1 -0.369 73.2-115.5 -64.8 149.2 10.9 9.0 -20.0 47 1028 A Q - 0 0 88 62,-0.0 2,-0.2 39,-0.0 62,-0.1 -0.818 30.4-139.0 -88.7 121.4 7.7 9.0 -17.9 48 1029 A V - 0 0 10 -2,-0.6 2,-0.3 60,-0.6 -32,-0.0 -0.503 22.8-176.2 -81.2 143.3 4.8 8.1 -20.1 49 1030 A E + 0 0 38 -2,-0.2 61,-0.2 3,-0.1 3,-0.1 -0.984 35.2 9.4-136.7 151.5 1.5 9.9 -19.8 50 1031 A G S S- 0 0 8 59,-0.5 61,-2.0 -2,-0.3 3,-0.1 -0.163 78.8 -76.8 84.2-170.2 -1.9 9.6 -21.3 51 1032 A E S S+ 0 0 27 -34,-0.3 15,-2.7 1,-0.2 2,-0.6 0.778 104.3 54.4-104.9 -36.8 -3.8 7.2 -23.4 52 1033 A V E -CE 17 65B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.938 66.8-168.4-112.9 117.1 -2.6 7.6 -27.0 53 1034 A Q E -CE 16 64B 2 11,-3.1 11,-2.3 -2,-0.6 2,-0.5 -0.769 20.2-134.6-101.5 148.8 1.1 7.4 -27.7 54 1035 A I E -CE 15 63B 12 -39,-2.4 -40,-2.7 -2,-0.3 -39,-1.2 -0.908 35.1-173.0 -96.1 127.7 3.0 8.2 -30.8 55 1036 A V E -CE 13 62B 0 7,-2.6 7,-2.7 -2,-0.5 2,-0.4 -0.908 10.3-160.6-128.3 153.7 5.5 5.4 -31.5 56 1037 A S E -CE 12 61B 10 -44,-2.4 -44,-2.3 -2,-0.3 5,-0.2 -0.983 11.7-174.0-136.7 145.2 8.3 4.7 -33.9 57 1038 A T - 0 0 10 3,-3.0 -46,-0.1 -2,-0.4 -47,-0.1 -0.536 55.4 -88.0-108.3-173.8 10.3 2.0 -35.4 58 1039 A A S S+ 0 0 100 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.772 127.0 26.5 -64.8 -25.6 13.3 2.5 -37.7 59 1040 A T S S+ 0 0 114 1,-0.2 2,-0.3 18,-0.1 -1,-0.2 0.551 122.0 36.7-116.0 -12.2 11.0 2.7 -40.7 60 1041 A Q - 0 0 71 17,-0.1 -3,-3.0 96,-0.0 2,-0.4 -0.979 50.9-156.7-144.5 150.1 7.6 3.9 -39.5 61 1042 A T E +E 56 0B 47 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.995 35.4 136.8-125.5 138.1 5.9 6.2 -37.1 62 1043 A F E -E 55 0B 0 -7,-2.7 -7,-2.6 -2,-0.4 2,-0.3 -0.703 44.0 -81.4-157.0-162.7 2.3 5.5 -36.0 63 1044 A L E -E 54 0B 0 95,-2.6 11,-0.4 -9,-0.2 2,-0.3 -0.795 21.0-162.7-120.3 164.7 0.1 5.4 -32.9 64 1045 A A E -E 53 0B 0 -11,-2.3 -11,-3.1 -2,-0.3 2,-0.4 -0.989 10.7-156.3-145.3 143.7 -0.7 3.1 -29.9 65 1046 A T E -EF 52 72B 0 7,-2.4 7,-2.9 -2,-0.3 2,-0.5 -0.973 12.1-134.9-128.4 131.4 -3.7 3.3 -27.6 66 1047 A S E + F 0 71B 0 -15,-2.7 47,-2.8 -2,-0.4 2,-0.4 -0.733 32.3 161.9 -87.4 126.8 -4.1 2.0 -24.1 67 1048 A I E > -gF 113 70B 0 3,-2.5 3,-1.5 -2,-0.5 47,-0.1 -0.990 68.5 -3.2-142.4 131.2 -7.4 0.2 -23.4 68 1049 A N T 3 S- 0 0 63 45,-0.8 3,-0.1 -2,-0.4 46,-0.1 0.842 130.2 -55.6 54.8 36.9 -8.0 -2.2 -20.4 69 1050 A G T 3 S+ 0 0 40 1,-0.2 37,-2.3 44,-0.1 2,-0.4 0.592 116.8 106.3 76.7 10.9 -4.4 -1.8 -19.2 70 1051 A V E < -FH 67 105B 4 -3,-1.5 -3,-2.5 35,-0.2 2,-0.7 -0.982 66.6-135.7-123.2 135.1 -2.8 -2.9 -22.5 71 1052 A L E -FH 66 104B 1 33,-3.0 33,-2.0 -2,-0.4 2,-0.3 -0.835 33.7-164.6 -89.8 112.0 -1.1 -0.6 -25.0 72 1053 A W E +FH 65 103B 0 -7,-2.9 -7,-2.4 -2,-0.7 2,-0.3 -0.731 19.1 151.8-104.0 146.6 -2.4 -1.7 -28.4 73 1054 A T E - 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