==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 11-JUL-11 3SUG . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 202 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 34.2 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 . 18 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 8.9 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 1 0 0 0 1 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 2 4 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 1 981 A S 0 0 129 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-110.7 -2.5 -24.0 5.9 2 982 A H > - 0 0 130 2,-0.1 3,-1.4 3,-0.1 4,-0.4 0.929 360.0-135.1 49.7 105.5 -6.0 -24.7 7.3 3 983 A M G > S+ 0 0 142 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.792 94.2 67.3 -64.0 -34.0 -8.1 -25.0 4.1 4 984 A A G 3 S+ 0 0 92 1,-0.2 -1,-0.3 0, 0.0 -2,-0.1 0.802 109.9 36.8 -57.6 -29.6 -11.1 -22.9 5.2 5 985 A S G < S+ 0 0 81 -3,-1.4 -1,-0.2 -4,-0.2 -2,-0.2 0.387 81.9 130.6-106.0 3.1 -9.0 -19.7 5.3 6 986 A M < - 0 0 112 -3,-1.2 2,-0.1 -4,-0.4 -4,-0.0 -0.356 50.6-134.4 -65.3 132.4 -6.6 -20.2 2.3 7 987 A K - 0 0 204 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.372 5.6-134.7 -84.4 160.5 -6.5 -17.2 -0.0 8 988 A K - 0 0 94 -2,-0.1 2,-0.1 33,-0.0 -1,-0.0 -0.933 22.9-118.5-109.8 139.9 -6.7 -17.1 -3.9 9 989 A K - 0 0 167 -2,-0.4 2,-0.0 1,-0.1 49,-0.0 -0.459 37.8-116.8 -68.0 150.4 -4.4 -14.9 -5.9 10 990 A G - 0 0 23 1,-0.1 31,-0.2 -2,-0.1 2,-0.2 -0.257 28.3 -91.1 -81.8 174.4 -6.2 -12.3 -7.9 11 991 A S - 0 0 4 29,-2.7 73,-0.3 28,-0.2 2,-0.2 -0.519 40.6-102.7 -75.0 150.0 -6.5 -11.9 -11.7 12 992 A V B -a 84 0A 0 71,-3.0 73,-2.7 -2,-0.2 2,-0.4 -0.537 45.1-152.1 -59.9 138.2 -4.2 -9.7 -13.7 13 993 A V E -C 57 0B 0 44,-2.2 44,-2.6 -2,-0.2 2,-0.5 -0.979 14.7-126.2-126.6 132.5 -6.1 -6.5 -14.5 14 994 A I E +C 56 0B 9 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.679 32.4 171.2 -73.6 123.2 -5.8 -4.1 -17.4 15 995 A V E - 0 0 11 40,-3.2 15,-2.2 -2,-0.5 16,-1.4 0.365 58.5 -34.4-117.3 0.2 -5.2 -0.7 -15.9 16 996 A G E -CD 55 29B 0 39,-1.2 39,-2.7 13,-0.3 2,-0.3 -0.984 58.4-110.9 170.5-166.4 -4.4 1.3 -19.0 17 997 A R E -CD 54 28B 25 11,-2.3 11,-2.6 37,-0.3 2,-0.7 -0.975 18.5-118.4-149.9 159.6 -2.7 1.3 -22.4 18 998 A I E -CD 53 27B 1 35,-2.5 2,-0.7 -2,-0.3 35,-0.6 -0.939 37.2-142.1 -99.6 113.8 0.2 2.6 -24.4 19 999 A N E + D 0 26B 22 7,-3.2 7,-1.4 -2,-0.7 3,-0.1 -0.714 38.1 155.2 -84.8 115.8 -1.5 4.6 -27.2 20 1000 A L + 0 0 46 -2,-0.7 -1,-0.1 5,-0.2 5,-0.1 0.177 43.4 103.3-119.2 10.2 0.3 4.2 -30.5 21 1001 A S S S+ 0 0 104 3,-0.1 -1,-0.1 2,-0.0 4,-0.1 0.594 82.3 31.5 -79.7 -11.6 -2.6 5.0 -32.8 22 1002 A G S S- 0 0 57 2,-0.4 3,-0.1 -3,-0.1 0, 0.0 -0.049 106.5 -71.0-117.4-144.2 -1.5 8.6 -33.7 23 1003 A D S S+ 0 0 166 1,-0.1 2,-0.4 -2,-0.1 -3,-0.0 0.436 113.4 57.4 -94.4 -4.6 1.7 10.6 -34.2 24 1004 A T S S- 0 0 83 2,-0.0 -2,-0.4 -5,-0.0 2,-0.4 -0.995 73.7-141.3-134.3 123.7 2.5 10.6 -30.5 25 1005 A A + 0 0 33 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.724 34.7 161.2 -81.2 134.5 3.0 7.6 -28.1 26 1006 A Y E -D 19 0B 107 -7,-1.4 -7,-3.2 -2,-0.4 2,-0.3 -0.989 38.0-116.1-155.4 149.6 1.5 8.1 -24.7 27 1007 A A E -D 18 0B 48 103,-0.4 2,-0.4 -2,-0.3 -9,-0.2 -0.656 27.1-168.3 -85.1 134.8 0.4 6.2 -21.6 28 1008 A Q E -D 17 0B 55 -11,-2.6 -11,-2.3 -2,-0.3 2,-0.4 -0.995 12.2-144.9-121.8 132.5 -3.3 6.3 -20.6 29 1009 A Q E +D 16 0B 152 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.853 19.5 173.8 -96.6 135.6 -4.7 5.0 -17.3 30 1010 A T + 0 0 52 -15,-2.2 2,-0.3 -2,-0.4 -14,-0.2 0.511 68.6 32.9-113.6 -14.6 -8.1 3.5 -17.4 31 1011 A R S S- 0 0 48 -16,-1.4 -1,-0.3 16,-0.0 2,-0.1 -0.982 70.2-143.6-148.7 131.1 -8.4 2.2 -13.8 32 1012 A G > - 0 0 35 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 -0.325 41.2 -85.7 -88.6 178.8 -7.1 3.5 -10.5 33 1013 A E H > S+ 0 0 88 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.807 122.2 48.1 -60.6 -40.4 -5.8 1.5 -7.6 34 1014 A E H > S+ 0 0 85 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.943 115.0 44.8 -70.1 -46.1 -9.1 0.8 -5.7 35 1015 A G H > S+ 0 0 26 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.873 111.5 55.3 -61.9 -38.4 -10.9 -0.3 -8.9 36 1016 A C H X S+ 0 0 16 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.949 108.2 47.2 -59.3 -49.2 -7.9 -2.4 -9.8 37 1017 A Q H X S+ 0 0 64 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.929 114.3 47.1 -60.8 -44.3 -7.9 -4.3 -6.4 38 1018 A E H X S+ 0 0 58 -4,-2.3 4,-2.2 1,-0.2 5,-0.3 0.935 113.3 48.0 -60.5 -47.8 -11.7 -4.9 -6.7 39 1019 A T H X S+ 0 0 7 -4,-2.7 4,-2.2 1,-0.2 5,-0.2 0.811 107.4 57.2 -62.3 -33.0 -11.4 -6.1 -10.3 40 1020 A S H < S+ 0 0 13 -4,-2.1 -29,-2.7 -5,-0.2 -1,-0.2 0.860 109.3 46.1 -65.7 -38.9 -8.5 -8.4 -9.3 41 1021 A Q H < S+ 0 0 85 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.907 121.9 32.9 -72.1 -48.0 -10.7 -10.1 -6.8 42 1022 A T H < S- 0 0 91 -4,-2.2 -2,-0.2 2,-0.1 -3,-0.2 0.794 90.2-141.3 -79.6 -28.5 -13.8 -10.7 -8.9 43 1023 A G < + 0 0 0 -4,-2.2 43,-2.0 -5,-0.3 2,-0.7 0.580 62.3 127.2 70.6 11.4 -12.0 -11.2 -12.2 44 1024 A R B +j 86 0C 157 -5,-0.2 2,-0.5 41,-0.2 -1,-0.2 -0.891 30.2 169.6-107.8 110.0 -14.8 -9.2 -13.7 45 1025 A D + 0 0 5 41,-1.8 44,-0.1 -2,-0.7 43,-0.1 -0.950 11.6 176.5-123.1 106.4 -13.7 -6.2 -15.8 46 1026 A K + 0 0 87 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.443 41.7 123.0 -88.6 -1.3 -16.4 -4.5 -17.9 47 1027 A N S S- 0 0 62 1,-0.1 2,-0.3 -33,-0.1 -2,-0.1 -0.289 70.4-111.5 -59.9 143.6 -14.1 -1.8 -19.2 48 1028 A Q - 0 0 82 62,-0.0 2,-0.3 39,-0.0 62,-0.1 -0.615 32.2-141.8 -74.0 135.6 -13.8 -1.5 -23.0 49 1029 A V + 0 0 18 60,-0.6 2,-0.3 -2,-0.3 -32,-0.0 -0.791 24.3 173.8 -98.9 144.0 -10.4 -2.6 -24.2 50 1030 A E + 0 0 111 -2,-0.3 61,-0.2 3,-0.1 3,-0.0 -0.975 33.8 20.0-142.9 154.6 -8.6 -0.8 -27.1 51 1031 A G B S-k 111 0D 18 59,-0.5 61,-1.7 -2,-0.3 -32,-0.1 -0.018 77.7 -82.1 83.9 178.9 -5.2 -0.9 -28.7 52 1032 A E S S+ 0 0 43 -34,-0.3 15,-2.7 59,-0.2 2,-0.5 0.765 104.8 53.8 -96.7 -35.4 -2.2 -3.2 -29.0 53 1033 A V E -CE 18 66B 0 -35,-0.6 -35,-2.5 13,-0.2 2,-0.3 -0.937 66.1-168.3-115.7 117.4 -0.3 -2.6 -25.7 54 1034 A Q E -CE 17 65B 2 11,-3.3 11,-2.4 -2,-0.5 2,-0.6 -0.758 19.9-135.2-102.2 149.6 -2.0 -2.9 -22.4 55 1035 A I E -CE 16 64B 9 -39,-2.7 -40,-3.2 -2,-0.3 -39,-1.2 -0.925 34.4-171.1 -98.7 123.4 -0.7 -1.8 -19.0 56 1036 A V E -CE 14 63B 0 7,-2.8 7,-2.7 -2,-0.6 2,-0.4 -0.872 9.5-164.7-122.7 153.2 -1.5 -4.6 -16.6 57 1037 A S E -CE 13 62B 11 -44,-2.6 -44,-2.2 -2,-0.3 5,-0.2 -0.987 11.1-171.1-136.1 144.9 -1.3 -5.0 -12.8 58 1038 A T - 0 0 9 3,-2.9 -46,-0.1 -2,-0.4 -47,-0.1 -0.510 55.7 -85.6-105.0-170.9 -1.3 -7.7 -10.1 59 1039 A A S S+ 0 0 96 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.785 127.8 25.7 -61.7 -26.8 -1.5 -6.9 -6.4 60 1040 A T S S+ 0 0 106 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.624 120.8 36.5-118.1 -16.0 2.3 -6.5 -6.3 61 1041 A Q - 0 0 76 17,-0.1 -3,-2.9 96,-0.0 2,-0.4 -0.959 51.7-152.0-142.2 154.4 3.5 -5.5 -9.8 62 1042 A T E +E 57 0B 58 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.999 34.7 137.6-128.7 133.4 2.7 -3.4 -12.9 63 1043 A F E -E 56 0B 0 -7,-2.7 -7,-2.8 -2,-0.4 2,-0.3 -0.713 44.1 -82.0-153.7-166.2 3.9 -4.3 -16.3 64 1044 A L E -E 55 0B 0 95,-2.4 11,-0.4 -9,-0.2 2,-0.3 -0.779 21.3-163.4-116.7 161.0 2.8 -4.5 -20.0 65 1045 A A E -E 54 0B 0 -11,-2.4 -11,-3.3 -2,-0.3 2,-0.4 -0.991 12.0-156.7-143.2 138.8 1.0 -7.0 -22.2 66 1046 A T E -EF 53 73B 0 7,-2.4 7,-2.8 -2,-0.3 2,-0.5 -0.961 11.7-134.2-127.0 132.1 1.0 -7.0 -26.0 67 1047 A S E + F 0 72B 1 -15,-2.7 47,-2.7 -2,-0.4 2,-0.3 -0.748 32.0 161.7 -88.6 125.9 -1.5 -8.4 -28.5 68 1048 A I E > S-gF 114 71B 0 3,-2.5 3,-1.0 -2,-0.5 47,-0.2 -0.977 70.4 -7.2-143.3 124.2 -0.0 -10.4 -31.4 69 1049 A N T 3 S- 0 0 79 45,-1.2 3,-0.1 -2,-0.3 46,-0.1 0.832 129.2 -54.9 58.6 37.1 -2.1 -12.8 -33.6 70 1050 A G T 3 S+ 0 0 40 1,-0.2 37,-2.1 44,-0.2 2,-0.4 0.685 116.5 108.4 69.8 20.3 -5.1 -12.5 -31.3 71 1051 A V E < -FH 68 106B 7 -3,-1.0 -3,-2.5 35,-0.2 2,-0.7 -0.996 64.6-139.3-123.8 134.1 -3.2 -13.5 -28.2 72 1052 A L E -FH 67 105B 1 33,-3.0 33,-2.1 -2,-0.4 2,-0.3 -0.866 31.4-163.0 -91.7 111.3 -2.4 -11.0 -25.4 73 1053 A W E +FH 66 104B 0 -7,-2.8 -7,-2.4 -2,-0.7 2,-0.3 -0.738 19.5 152.1 -98.4 142.2 1.1 -11.9 -24.4 74 1054 A T E - 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