==== 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 3SUE . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 764 8 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 541 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 282 36.9 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 17 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 75 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 8.6 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 8 1 0 3 1 0 3 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 . 3 4 17 4 20 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 8 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 82 0, 0.0 31,-0.2 0, 0.0 73,-0.2 0.000 360.0 360.0 360.0 165.8 14.2 10.6 33.2 2 991 A S - 0 0 8 29,-1.8 2,-0.4 71,-0.1 73,-0.3 -0.497 360.0-105.0 -81.1 155.6 11.0 11.5 31.2 3 992 A V B -a 75 0A 0 71,-3.2 73,-2.1 -2,-0.2 2,-0.4 -0.702 42.9-154.4 -73.0 128.5 9.2 9.1 28.9 4 993 A V E -C 48 0B 0 44,-2.5 44,-1.7 -2,-0.4 2,-0.5 -0.920 16.6-122.1-116.4 134.2 10.0 10.2 25.3 5 994 A I E +C 47 0B 13 -2,-0.4 42,-0.3 71,-0.3 33,-0.1 -0.581 32.5 172.7 -68.2 118.3 8.0 9.8 22.1 6 995 A V E - 0 0 18 40,-2.8 15,-2.7 -2,-0.5 16,-1.1 0.378 59.3 -35.8-107.9 -1.3 10.3 7.9 19.7 7 996 A G E -CD 46 20B 0 39,-1.3 39,-2.8 13,-0.3 2,-0.3 -0.988 54.9-109.4 172.3-165.8 7.8 7.2 17.0 8 997 A R E -CD 45 19B 25 11,-2.0 11,-2.7 37,-0.3 2,-0.6 -0.986 20.2-122.2-153.3 149.3 4.2 6.4 16.0 9 998 A I E -CD 44 18B 2 35,-2.2 35,-0.6 -2,-0.3 2,-0.5 -0.892 34.2-136.0 -92.9 125.5 2.2 3.6 14.5 10 999 A N E + D 0 17B 16 7,-3.3 7,-1.4 -2,-0.6 3,-0.1 -0.727 40.8 154.1 -89.2 122.5 0.6 4.7 11.3 11 1000 A L + 0 0 43 -2,-0.5 -1,-0.1 5,-0.2 5,-0.1 0.358 46.7 103.1-118.1 -0.8 -3.1 3.7 10.7 12 1001 A S S S+ 0 0 104 2,-0.0 2,-0.2 0, 0.0 4,-0.1 0.325 85.3 31.3 -75.7 7.7 -4.0 6.6 8.4 13 1002 A G S S- 0 0 45 2,-0.6 0, 0.0 -3,-0.1 0, 0.0 -0.779 106.8 -72.6-141.3-170.2 -3.9 4.4 5.3 14 1003 A D S S+ 0 0 161 -2,-0.2 2,-0.1 2,-0.0 -1,-0.0 0.935 111.9 59.4 -52.3 -49.5 -4.5 0.9 4.1 15 1004 A T S S- 0 0 84 -3,-0.0 -2,-0.6 1,-0.0 2,-0.5 -0.440 74.8-137.5 -86.2 152.0 -1.3 -0.4 5.9 16 1005 A A + 0 0 19 106,-0.3 2,-0.3 -2,-0.1 -5,-0.2 -0.948 38.7 159.3 -98.1 128.4 -0.3 -0.3 9.5 17 1006 A Y E -D 10 0B 108 -7,-1.4 -7,-3.3 -2,-0.5 2,-0.5 -0.976 38.1-122.5-153.2 139.3 3.4 0.7 9.8 18 1007 A A E -D 9 0B 43 103,-0.4 2,-0.7 -2,-0.3 -9,-0.2 -0.698 17.1-160.7 -81.2 124.8 5.7 2.2 12.5 19 1008 A Q E -D 8 0B 56 -11,-2.7 -11,-2.0 -2,-0.5 2,-0.3 -0.949 11.0-150.4 -99.2 110.8 7.5 5.4 11.7 20 1009 A Q E -D 7 0B 159 -2,-0.7 -13,-0.3 -13,-0.2 3,-0.1 -0.615 16.9-179.7 -69.0 139.1 10.4 5.7 14.1 21 1010 A T + 0 0 46 -15,-2.7 2,-0.3 -2,-0.3 -14,-0.2 0.397 53.5 43.2-127.1 -1.7 11.1 9.5 14.5 22 1011 A R - 0 0 38 -16,-1.1 -1,-0.2 16,-0.0 2,-0.1 -0.997 68.1-124.3-152.3 143.2 14.0 9.8 16.9 23 1012 A G > - 0 0 43 -2,-0.3 4,-3.4 -3,-0.1 5,-0.2 -0.326 33.5-106.7 -80.0 165.8 17.5 8.3 17.6 24 1013 A E H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.909 122.5 43.2 -55.5 -49.0 18.8 6.7 20.8 25 1014 A E H > S+ 0 0 82 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.888 114.3 50.6 -66.5 -42.3 21.0 9.7 21.6 26 1015 A G H > S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.914 110.6 50.4 -60.9 -43.8 18.2 12.1 20.6 27 1016 A C H X S+ 0 0 13 -4,-3.4 4,-2.5 1,-0.2 -2,-0.2 0.893 109.9 51.2 -58.8 -41.4 16.0 10.1 22.9 28 1017 A Q H X S+ 0 0 61 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.920 111.1 45.7 -64.9 -46.5 18.6 10.4 25.7 29 1018 A E H X S+ 0 0 56 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.900 117.0 45.1 -61.5 -40.5 19.0 14.2 25.4 30 1019 A T H X S+ 0 0 12 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.830 110.2 53.5 -80.6 -30.7 15.3 14.7 25.3 31 1020 A S H < S+ 0 0 18 -4,-2.5 -29,-1.8 -5,-0.2 -1,-0.2 0.883 114.5 45.1 -60.2 -37.9 14.7 12.3 28.2 32 1021 A Q H < S+ 0 0 84 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.843 120.7 34.6 -80.5 -40.4 17.2 14.4 30.1 33 1022 A T H < S- 0 0 93 -4,-2.5 -3,-0.2 2,-0.2 -1,-0.2 0.754 91.8-143.8 -81.8 -27.4 16.0 17.9 29.3 34 1023 A G < + 0 0 1 -4,-1.8 43,-2.1 -5,-0.3 2,-0.6 0.550 62.9 121.1 72.0 7.2 12.3 16.8 29.2 35 1024 A R B -j 77 0C 160 -6,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.929 41.7-174.7-109.1 121.6 11.9 19.2 26.3 36 1025 A D + 0 0 8 41,-1.4 44,-0.1 -2,-0.6 43,-0.0 -0.970 15.3 176.6-122.6 118.4 10.7 17.7 23.1 37 1026 A K + 0 0 96 -2,-0.5 -1,-0.1 40,-0.1 40,-0.0 0.618 43.8 117.5 -93.4 -17.2 10.4 19.9 19.9 38 1027 A N S S- 0 0 64 1,-0.1 -33,-0.1 -33,-0.1 -2,-0.1 -0.234 70.8-108.7 -62.9 138.2 9.3 17.1 17.5 39 1028 A Q - 0 0 82 1,-0.1 2,-0.5 62,-0.0 -1,-0.1 -0.295 29.8-132.8 -63.4 146.4 5.9 17.3 15.8 40 1029 A V - 0 0 22 60,-0.4 2,-0.4 62,-0.0 -1,-0.1 -0.908 26.1-179.7-105.8 131.4 3.3 14.9 17.0 41 1030 A E - 0 0 108 -2,-0.5 61,-0.2 3,-0.1 3,-0.0 -0.992 36.9 -12.6-132.9 138.2 1.2 12.9 14.5 42 1031 A G B S-k 102 0D 26 59,-0.5 61,-1.7 -2,-0.4 -32,-0.1 -0.049 77.6 -68.1 78.8-170.1 -1.6 10.4 14.9 43 1032 A E S S+ 0 0 46 -34,-0.3 15,-2.2 59,-0.2 2,-0.6 0.833 105.4 56.4 -97.5 -41.4 -3.2 8.2 17.5 44 1033 A V E -CE 9 57B 0 -35,-0.6 -35,-2.2 13,-0.2 2,-0.3 -0.874 67.1-165.2-106.5 116.3 -0.7 5.6 18.6 45 1034 A Q E -CE 8 56B 1 11,-3.7 11,-2.3 -2,-0.6 2,-0.6 -0.731 18.2-134.5 -99.8 148.9 2.7 6.8 19.8 46 1035 A I E -CE 7 55B 15 -39,-2.8 -40,-2.8 -2,-0.3 -39,-1.3 -0.909 34.8-176.5 -94.8 121.4 5.9 4.8 20.3 47 1036 A V E -CE 5 54B 0 7,-3.2 7,-3.0 -2,-0.6 2,-0.3 -0.864 8.1-176.6-122.4 154.4 7.3 5.7 23.7 48 1037 A S E -CE 4 53B 8 -44,-1.7 -44,-2.5 -2,-0.3 5,-0.2 -0.996 16.5-157.1-152.0 149.1 10.5 4.7 25.5 49 1038 A T - 0 0 9 3,-2.6 -46,-0.1 -2,-0.3 -47,-0.1 -0.388 57.7 -77.8 -99.5-174.8 12.4 5.1 28.7 50 1039 A A S S+ 0 0 100 1,-0.2 3,-0.1 -2,-0.2 -22,-0.1 0.787 130.1 17.5 -56.5 -29.5 16.1 4.6 29.1 51 1040 A T S S+ 0 0 123 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.588 120.1 51.5-123.2 -17.2 15.6 0.8 29.1 52 1041 A Q - 0 0 84 17,-0.1 -3,-2.6 2,-0.0 2,-0.4 -0.956 52.8-158.8-130.8 148.4 12.2 -0.0 27.6 53 1042 A T E +E 48 0B 56 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.957 27.6 141.4-121.8 140.8 10.1 0.8 24.6 54 1043 A F E -E 47 0B 0 -7,-3.0 -7,-3.2 -2,-0.4 2,-0.2 -0.866 42.4 -83.9-158.2-172.2 6.3 0.5 24.3 55 1044 A L E -E 46 0B 0 95,-2.6 11,-0.4 -9,-0.2 2,-0.3 -0.644 21.9-158.7-110.2 167.2 3.2 2.1 22.9 56 1045 A A E -E 45 0B 0 -11,-2.3 -11,-3.7 -2,-0.2 2,-0.4 -0.987 10.7-155.1-146.5 128.7 0.9 4.9 23.9 57 1046 A T E -EF 44 64B 0 7,-3.0 7,-4.0 -2,-0.3 2,-0.6 -0.920 9.7-139.8-120.3 130.9 -2.6 5.4 22.7 58 1047 A S E + F 0 63B 0 -15,-2.2 47,-2.7 -2,-0.4 2,-0.3 -0.775 30.9 162.5 -88.2 121.3 -4.7 8.6 22.5 59 1048 A I E > -gF 105 62B 0 3,-2.2 3,-0.8 -2,-0.6 47,-0.1 -0.958 68.0 -10.1-142.4 120.4 -8.4 8.1 23.6 60 1049 A N T 3 S- 0 0 49 45,-0.7 3,-0.1 -2,-0.3 -1,-0.1 0.900 129.0 -50.8 55.6 46.2 -10.7 11.0 24.5 61 1050 A G T 3 S+ 0 0 17 1,-0.2 37,-2.2 44,-0.1 2,-0.4 0.487 118.1 102.1 81.5 2.7 -8.0 13.7 24.7 62 1051 A V E < -FH 59 97B 3 -3,-0.8 -3,-2.2 35,-0.2 2,-0.7 -0.980 68.3-134.7-126.8 126.6 -5.7 11.6 27.0 63 1052 A L E -FH 58 96B 0 33,-2.1 33,-2.1 -2,-0.4 2,-0.3 -0.726 32.5-157.7 -80.5 113.3 -2.5 9.7 25.9 64 1053 A W E +FH 57 95B 1 -7,-4.0 -7,-3.0 -2,-0.7 2,-0.3 -0.729 21.9 153.0 -99.2 141.5 -2.8 6.4 27.6 65 1054 A T E - H 0 94B 0 29,-2.9 29,-2.6 -2,-0.3 2,-0.3 -0.932 44.6 -78.8-151.9 177.6 -0.1 3.9 28.4 66 1055 A V E >> - H 0 93B 0 -11,-0.4 4,-2.0 -2,-0.3 3,-1.3 -0.643 23.3-143.6 -84.7 133.2 0.8 1.1 30.9 67 1056 A Y H 3> S+ 0 0 64 25,-0.9 4,-2.8 -2,-0.3 -1,-0.1 0.858 100.0 65.0 -60.0 -36.1 2.1 1.9 34.3 68 1057 A H H 34 S+ 0 0 37 24,-0.3 -1,-0.2 1,-0.2 25,-0.1 0.650 111.7 36.8 -66.5 -11.5 4.5 -1.1 34.2 69 1058 A G H <4 S+ 0 0 1 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.2 0.809 128.2 29.1 -99.3 -43.6 6.3 0.7 31.3 70 1059 A A H >< S- 0 0 0 -4,-2.0 3,-2.1 1,-0.2 -3,-0.2 0.620 79.8-172.8 -97.8 -18.4 6.2 4.4 32.3 71 1060 A G T 3< - 0 0 16 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.1 -0.341 68.5 -35.3 58.5-132.1 6.2 4.1 36.1 72 1061 A T T 3 S+ 0 0 105 15,-0.0 12,-0.3 22,-0.0 -1,-0.3 0.185 99.3 143.0-103.3 16.7 5.6 7.6 37.6 73 1062 A R < - 0 0 87 -3,-2.1 -71,-0.1 1,-0.1 2,-0.1 -0.121 49.1-125.3 -66.5 148.6 7.6 9.4 34.9 74 1063 A T - 0 0 37 -73,-0.2 -71,-3.2 9,-0.1 2,-0.4 -0.380 27.9-118.9 -72.0 165.8 6.9 12.7 33.3 75 1064 A I B -aB 3 82A 8 7,-1.7 7,-1.8 -73,-0.3 -71,-0.2 -0.952 24.1-115.2-112.6 132.5 6.6 13.0 29.5 76 1065 A A + 0 0 4 -73,-2.1 -71,-0.3 -2,-0.4 -41,-0.2 -0.445 48.1 167.3 -67.4 131.3 9.0 15.2 27.5 77 1066 A S B > -j 35 0C 18 -43,-2.1 -41,-1.4 -2,-0.2 3,-1.3 -0.872 51.2 -94.9-143.5 168.7 7.0 18.0 25.8 78 1067 A P T 3 S+ 0 0 84 0, 0.0 -43,-0.1 0, 0.0 -41,-0.1 0.783 127.2 38.2 -57.2 -31.2 7.5 21.3 24.0 79 1068 A K T 3 S- 0 0 38 1,-0.4 -44,-0.1 -45,-0.1 -42,-0.1 0.290 127.9 -92.4-105.6 8.3 7.0 23.3 27.3 80 1069 A G S < S- 0 0 5 -3,-1.3 -1,-0.4 -46,-0.2 -46,-0.1 -0.622 72.6 -9.8 114.6-172.2 8.9 20.8 29.3 81 1070 A P - 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