==== 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 3M5L . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 198 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9633.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 16 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 2 0 0 1 0 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 . 5 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 1 4 1 5 0 0 1 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 0 0 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 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 0 172 0, 0.0 3,-1.1 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 161.0 -6.5 -24.7 7.1 2 983 A M G > + 0 0 154 1,-0.3 3,-1.2 2,-0.2 0, 0.0 0.803 360.0 57.3 -64.8 -39.0 -8.6 -25.5 4.1 3 984 A A G 3 S+ 0 0 101 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.782 113.1 42.3 -65.0 -25.4 -11.8 -23.5 4.7 4 985 A S G < S+ 0 0 66 -3,-1.1 -1,-0.3 2,-0.0 -2,-0.2 0.328 80.9 129.4-104.3 4.8 -9.7 -20.3 4.9 5 986 A M < - 0 0 131 -3,-1.2 2,-0.1 -4,-0.3 -3,-0.0 -0.435 49.8-142.2 -63.8 128.8 -7.4 -21.0 2.0 6 987 A K - 0 0 193 -2,-0.2 2,-0.4 1,-0.0 -1,-0.1 -0.399 1.4-134.3 -90.1 165.1 -7.4 -17.9 -0.3 7 988 A K - 0 0 189 -2,-0.1 2,-0.1 33,-0.0 -1,-0.0 -0.937 25.4-113.5-113.4 144.7 -7.2 -17.7 -4.2 8 989 A K - 0 0 149 -2,-0.4 2,-0.0 1,-0.1 49,-0.0 -0.440 36.2-115.3 -70.3 148.1 -5.0 -15.3 -6.0 9 990 A G - 0 0 22 1,-0.1 31,-0.2 -2,-0.1 2,-0.2 -0.179 31.8 -93.0 -72.9 175.1 -6.7 -12.6 -7.9 10 991 A S - 0 0 5 29,-2.5 73,-0.2 28,-0.2 2,-0.2 -0.543 38.8-100.8 -81.0 155.5 -6.7 -12.1 -11.7 11 992 A V B -a 83 0A 0 71,-2.9 73,-2.7 -2,-0.2 2,-0.4 -0.571 44.9-152.0 -64.5 140.6 -4.3 -9.9 -13.6 12 993 A V E -C 56 0B 0 44,-2.4 44,-2.3 -2,-0.2 2,-0.5 -0.981 14.5-128.0-126.3 132.1 -6.1 -6.6 -14.4 13 994 A I E +C 55 0B 8 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.674 32.6 169.2 -73.5 120.6 -5.6 -4.3 -17.3 14 995 A V E - 0 0 13 40,-2.7 15,-2.6 -2,-0.5 16,-1.5 0.363 59.0 -28.3-116.5 -0.5 -5.1 -0.8 -15.7 15 996 A G E -CD 54 28B 0 39,-1.3 39,-2.4 13,-0.3 2,-0.3 -0.978 57.9-120.0 175.6-168.0 -4.0 1.2 -18.7 16 997 A R E -CD 53 27B 23 11,-2.1 11,-2.7 37,-0.3 2,-0.7 -0.977 20.7-115.9-152.1 161.2 -2.3 1.1 -22.1 17 998 A I E -CD 52 26B 1 35,-2.3 2,-0.6 -2,-0.3 35,-0.5 -0.937 38.9-140.1 -99.3 110.7 0.6 2.5 -24.0 18 999 A N E + D 0 25B 17 7,-3.0 7,-1.5 -2,-0.7 3,-0.1 -0.642 38.0 158.0 -82.0 118.3 -1.1 4.5 -26.8 19 1000 A L + 0 0 49 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.015 43.4 105.2-121.7 18.9 0.8 4.1 -30.1 20 1001 A S S S+ 0 0 103 3,-0.1 4,-0.1 2,-0.0 -1,-0.1 0.733 82.0 28.0 -78.8 -23.8 -2.2 5.1 -32.4 21 1002 A G S S- 0 0 55 2,-0.4 3,-0.0 -3,-0.1 0, 0.0 -0.050 106.0 -68.6-117.4-147.2 -0.9 8.6 -33.3 22 1003 A D S S+ 0 0 163 1,-0.1 2,-0.4 -2,-0.1 -3,-0.0 0.509 113.0 56.7 -92.0 -5.1 2.3 10.5 -33.7 23 1004 A T S S- 0 0 83 2,-0.0 -2,-0.4 0, 0.0 2,-0.4 -0.990 74.0-139.8-132.8 129.0 3.1 10.5 -30.0 24 1005 A A + 0 0 33 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.764 35.5 159.7 -87.8 131.2 3.5 7.5 -27.6 25 1006 A Y E -D 18 0B 109 -7,-1.5 -7,-3.0 -2,-0.4 2,-0.3 -0.990 38.2-115.9-152.3 147.6 2.0 8.1 -24.2 26 1007 A A E -D 17 0B 49 103,-0.3 2,-0.4 -2,-0.3 -9,-0.2 -0.610 26.8-166.4 -81.0 139.8 0.7 6.1 -21.2 27 1008 A Q E -D 16 0B 52 -11,-2.7 -11,-2.1 -2,-0.3 2,-0.4 -0.996 11.8-144.1-124.3 135.1 -2.9 6.2 -20.3 28 1009 A Q E +D 15 0B 153 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.842 19.8 173.8 -94.5 135.9 -4.4 5.0 -17.0 29 1010 A T + 0 0 52 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.507 67.4 33.0-116.8 -11.5 -7.8 3.4 -17.3 30 1011 A R S S- 0 0 46 -16,-1.5 -1,-0.3 16,-0.0 2,-0.1 -0.976 70.8-139.9-146.5 133.1 -8.3 2.1 -13.7 31 1012 A G > - 0 0 36 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 -0.229 40.4 -88.4 -81.5 179.7 -7.1 3.4 -10.3 32 1013 A E H > S+ 0 0 88 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.853 122.8 47.7 -63.7 -42.8 -5.8 1.4 -7.4 33 1014 A E H > S+ 0 0 84 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.935 114.1 46.3 -65.5 -47.8 -9.2 0.6 -5.7 34 1015 A G H > S+ 0 0 24 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.869 110.9 54.5 -61.6 -37.9 -10.9 -0.4 -8.9 35 1016 A C H X S+ 0 0 16 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.948 108.3 48.1 -59.3 -50.1 -7.9 -2.6 -9.8 36 1017 A Q H X S+ 0 0 66 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.923 113.8 46.8 -58.2 -45.4 -8.1 -4.4 -6.4 37 1018 A E H X S+ 0 0 58 -4,-2.3 4,-2.2 1,-0.2 5,-0.3 0.926 113.3 48.6 -62.7 -44.3 -11.9 -5.0 -6.8 38 1019 A T H X S+ 0 0 7 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.847 107.3 55.5 -67.5 -34.2 -11.5 -6.2 -10.4 39 1020 A S H < S+ 0 0 12 -4,-2.4 -29,-2.5 -5,-0.2 -1,-0.2 0.891 109.9 47.7 -64.1 -37.0 -8.7 -8.5 -9.5 40 1021 A Q H < S+ 0 0 85 -4,-1.6 -2,-0.2 -31,-0.2 -1,-0.2 0.931 122.0 31.8 -71.6 -47.0 -10.9 -10.2 -6.9 41 1022 A T H < S- 0 0 89 -4,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.793 90.4-140.5 -80.6 -30.4 -14.0 -10.7 -9.1 42 1023 A G < + 0 0 1 -4,-2.5 43,-2.1 -5,-0.3 2,-0.7 0.570 62.8 126.6 74.5 9.5 -12.2 -11.2 -12.4 43 1024 A R B +j 85 0C 50 -5,-0.2 2,-0.6 41,-0.2 -1,-0.2 -0.881 31.5 171.9-108.1 108.6 -14.9 -9.1 -14.0 44 1025 A D + 0 0 4 41,-1.7 43,-0.1 -2,-0.7 44,-0.1 -0.937 10.8 177.6-120.1 108.7 -13.6 -6.2 -16.0 45 1026 A K + 0 0 87 -2,-0.6 -1,-0.1 40,-0.1 3,-0.1 0.531 42.3 120.2 -86.6 -7.7 -16.2 -4.3 -18.0 46 1027 A N S S- 0 0 58 1,-0.1 2,-0.3 -33,-0.1 -2,-0.1 -0.215 70.8-110.9 -60.2 145.7 -13.8 -1.6 -19.4 47 1028 A Q - 0 0 79 62,-0.0 2,-0.4 39,-0.0 62,-0.1 -0.609 32.1-143.2 -70.4 131.5 -13.4 -1.3 -23.1 48 1029 A V + 0 0 16 60,-0.6 2,-0.3 -2,-0.3 -32,-0.0 -0.820 23.5 174.7 -96.9 140.8 -9.9 -2.5 -24.1 49 1030 A E + 0 0 111 -2,-0.4 61,-0.2 3,-0.1 3,-0.1 -0.987 33.6 20.5-138.4 152.6 -8.1 -0.7 -26.9 50 1031 A G B S-k 110 0D 18 59,-0.6 61,-1.8 -2,-0.3 3,-0.1 -0.096 76.7 -83.6 92.0 179.0 -4.6 -0.9 -28.4 51 1032 A E S S+ 0 0 47 -34,-0.3 15,-2.6 59,-0.2 2,-0.6 0.747 105.3 53.5 -96.3 -34.3 -1.7 -3.4 -28.7 52 1033 A V E -CE 17 65B 0 -35,-0.5 -35,-2.3 13,-0.2 2,-0.3 -0.948 67.3-169.1-116.3 114.8 0.2 -2.8 -25.4 53 1034 A Q E -CE 16 64B 1 11,-2.9 11,-2.3 -2,-0.6 2,-0.5 -0.762 20.3-134.7 -99.3 147.2 -1.7 -3.0 -22.1 54 1035 A I E -CE 15 63B 13 -39,-2.4 -40,-2.7 -2,-0.3 -39,-1.3 -0.907 35.2-172.4 -94.8 127.0 -0.5 -2.0 -18.7 55 1036 A V E -CE 13 62B 0 7,-2.6 7,-2.7 -2,-0.5 2,-0.3 -0.893 10.2-166.8-126.5 155.5 -1.4 -4.8 -16.3 56 1037 A S E -CE 12 61B 9 -44,-2.3 -44,-2.4 -2,-0.3 5,-0.2 -0.987 12.4-168.5-141.2 149.7 -1.3 -5.3 -12.5 57 1038 A T - 0 0 10 3,-2.8 -46,-0.1 -2,-0.3 -47,-0.1 -0.550 56.5 -83.1-110.7-169.9 -1.6 -7.9 -9.9 58 1039 A A S S+ 0 0 98 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.761 128.5 22.8 -64.5 -24.2 -1.9 -7.2 -6.1 59 1040 A T S S+ 0 0 115 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.596 121.3 40.7-121.0 -18.8 1.8 -6.7 -5.8 60 1041 A Q - 0 0 94 17,-0.1 -3,-2.8 18,-0.0 2,-0.4 -0.930 50.6-156.3-138.7 156.6 3.2 -5.9 -9.3 61 1042 A T E +E 56 0B 54 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.991 30.5 136.1-133.4 143.5 2.7 -3.9 -12.4 62 1043 A F E -E 55 0B 8 -7,-2.7 -7,-2.6 -2,-0.4 2,-0.3 -0.766 44.4 -80.0-161.4-163.2 4.1 -4.7 -15.9 63 1044 A L E -E 54 0B 0 95,-2.5 11,-0.4 -9,-0.2 2,-0.3 -0.818 22.4-162.6-121.6 160.8 3.1 -4.8 -19.5 64 1045 A A E -E 53 0B 0 -11,-2.3 -11,-2.9 -2,-0.3 2,-0.4 -0.992 10.2-156.1-142.6 143.5 1.3 -7.2 -21.9 65 1046 A T E -EF 52 72B 0 7,-2.3 7,-2.9 -2,-0.3 2,-0.5 -0.973 11.8-135.4-128.6 130.7 1.4 -7.2 -25.7 66 1047 A S E + F 0 71B 1 -15,-2.6 47,-2.9 -2,-0.4 2,-0.4 -0.742 30.1 166.0 -87.4 126.3 -1.1 -8.6 -28.2 67 1048 A I E > -gF 113 70B 3 3,-2.5 3,-1.2 -2,-0.5 47,-0.2 -0.986 68.4 -12.2-140.3 124.6 0.4 -10.5 -31.1 68 1049 A N T 3 S- 0 0 76 45,-1.7 3,-0.1 -2,-0.4 46,-0.1 0.840 129.5 -48.8 50.6 44.8 -1.6 -12.7 -33.5 69 1050 A G T 3 S+ 0 0 40 1,-0.2 37,-2.2 44,-0.2 2,-0.4 0.605 117.6 103.0 80.0 13.8 -4.8 -12.7 -31.3 70 1051 A V E < -FH 67 105B 4 -3,-1.2 -3,-2.5 35,-0.3 2,-0.7 -0.989 65.2-138.1-127.7 134.1 -3.0 -13.6 -28.0 71 1052 A L E -FH 66 104B 0 33,-3.0 33,-2.2 -2,-0.4 2,-0.3 -0.867 32.8-164.1 -90.6 112.9 -2.2 -11.2 -25.2 72 1053 A W E +FH 65 103B 0 -7,-2.9 -7,-2.3 -2,-0.7 2,-0.3 -0.764 19.2 150.7-102.9 146.8 1.3 -12.1 -24.1 73 1054 A T E - 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