==== 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 3SUD . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 764 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31482.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 535 70.0 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 . 70 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 8.9 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 0 0 3 0 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 . 3 5 15 6 19 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 3 1 0 0 1 7 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 1 989 A K 0 0 219 0, 0.0 49,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.7 28.0 10.2 21.6 2 990 A G - 0 0 26 1,-0.1 31,-0.2 72,-0.1 2,-0.2 -0.065 360.0 -84.6 -78.6-178.0 27.6 11.9 18.3 3 991 A S - 0 0 7 29,-2.5 73,-0.3 28,-0.1 -1,-0.1 -0.534 44.8 -96.4 -85.1 155.6 24.5 12.5 16.1 4 992 A V B -a 76 0A 0 71,-3.5 73,-2.9 -2,-0.2 2,-0.4 -0.486 43.2-151.0 -63.9 139.2 22.9 10.1 13.7 5 993 A V E -C 49 0B 0 44,-2.2 44,-2.5 71,-0.2 2,-0.6 -0.984 12.1-128.9-121.2 129.1 24.2 10.9 10.2 6 994 A I E +C 48 0B 5 -2,-0.4 42,-0.3 42,-0.2 3,-0.1 -0.675 33.1 169.7 -73.5 117.5 22.3 10.3 6.9 7 995 A V E - 0 0 13 40,-2.0 15,-2.1 -2,-0.6 16,-0.9 0.371 57.4 -20.6-116.4 -1.1 24.7 8.4 4.7 8 996 A G E -CD 47 21B 0 39,-1.5 39,-2.8 13,-0.3 2,-0.3 -0.976 57.3-119.0-178.4-172.5 22.5 7.3 1.8 9 997 A R E -CD 46 20B 7 11,-1.7 11,-2.7 37,-0.3 2,-0.6 -0.952 17.9-126.4-141.3 155.9 18.9 6.7 0.7 10 998 A I E -CD 45 19B 2 35,-2.3 2,-0.6 -2,-0.3 35,-0.5 -0.959 38.7-138.3-102.0 118.4 17.0 3.7 -0.6 11 999 A N E + D 0 18B 6 7,-3.7 7,-1.9 -2,-0.6 3,-0.1 -0.683 42.7 159.7 -95.1 117.6 15.5 4.9 -3.9 12 1000 A L + 0 0 48 -2,-0.6 5,-0.1 5,-0.2 -1,-0.1 -0.366 42.6 126.4-112.0 45.4 12.0 4.2 -5.1 13 1001 A S S S- 0 0 43 3,-0.3 -1,-0.1 5,-0.2 4,-0.1 0.974 75.7 -11.5 -68.9 -57.4 12.3 7.2 -7.4 14 1002 A G S S- 0 0 50 2,-0.5 393,-0.0 -3,-0.1 0, 0.0 0.011 110.8 -38.8-118.1-136.2 11.3 5.5 -10.7 15 1003 A D S S+ 0 0 116 393,-0.1 2,-0.3 -2,-0.1 395,-0.0 0.059 113.7 63.4 -94.1 25.2 10.8 2.0 -12.0 16 1004 A T S S- 0 0 39 393,-0.1 2,-0.6 394,-0.1 -2,-0.5 -0.993 73.1-131.5-146.1 148.5 13.7 0.4 -10.1 17 1005 A A + 0 0 36 -2,-0.3 2,-0.3 -5,-0.1 -5,-0.2 -0.873 45.8 146.7-102.3 112.4 14.5 -0.2 -6.4 18 1006 A Y E -D 11 0B 15 -7,-1.9 -7,-3.7 -2,-0.6 2,-0.3 -0.997 40.0-126.3-154.7 146.7 18.1 0.9 -5.6 19 1007 A A E -D 10 0B 28 -2,-0.3 2,-0.4 -9,-0.3 386,-0.3 -0.653 16.7-161.2 -98.5 150.3 20.3 2.4 -2.9 20 1008 A Q E -D 9 0B 8 -11,-2.7 -11,-1.7 -2,-0.3 2,-0.3 -0.971 11.5-145.1-133.4 119.9 22.6 5.4 -3.2 21 1009 A Q E +D 8 0B 82 382,-0.7 -13,-0.3 -2,-0.4 3,-0.1 -0.643 19.5 176.0 -77.1 137.2 25.5 6.3 -0.8 22 1010 A T + 0 0 4 -15,-2.1 2,-0.3 -2,-0.3 -14,-0.2 0.174 63.8 29.8-128.5 13.0 25.7 10.1 -0.5 23 1011 A R S S- 0 0 41 -16,-0.9 -1,-0.3 380,-0.1 2,-0.1 -0.938 70.8-132.1-167.3 151.4 28.5 10.2 2.1 24 1012 A G > - 0 0 2 -2,-0.3 4,-1.6 -3,-0.1 5,-0.2 -0.363 34.0 -91.8-104.4-175.0 31.6 8.3 3.1 25 1013 A E H > S+ 0 0 84 2,-0.2 4,-2.3 376,-0.2 5,-0.1 0.917 118.1 42.1 -64.8 -52.0 33.1 7.0 6.4 26 1014 A E H > S+ 0 0 54 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.950 116.4 47.5 -63.0 -51.5 35.4 9.8 7.3 27 1015 A G H > S+ 0 0 9 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.759 110.7 53.3 -64.6 -28.0 33.0 12.6 6.4 28 1016 A C H X S+ 0 0 16 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.925 108.0 50.4 -65.8 -47.8 30.3 10.8 8.4 29 1017 A Q H X S+ 0 0 69 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.871 111.6 49.1 -56.0 -40.2 32.6 10.7 11.4 30 1018 A E H X S+ 0 0 63 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.886 112.6 46.5 -65.9 -41.5 33.1 14.5 11.0 31 1019 A T H X S+ 0 0 11 -4,-1.6 4,-2.8 1,-0.2 5,-0.3 0.803 103.5 61.3 -76.5 -33.5 29.4 15.3 10.7 32 1020 A S H < S+ 0 0 20 -4,-2.3 -29,-2.5 1,-0.2 -1,-0.2 0.897 100.8 55.5 -59.5 -43.6 28.3 13.1 13.7 33 1021 A Q H < S+ 0 0 81 -4,-1.1 -1,-0.2 -31,-0.2 -2,-0.2 0.911 121.3 25.8 -55.2 -49.7 30.5 15.2 16.1 34 1022 A T H < S- 0 0 87 -4,-0.9 -2,-0.2 2,-0.1 -1,-0.2 0.771 89.7-139.0 -90.3 -31.8 28.9 18.6 15.2 35 1023 A G < + 0 0 0 -4,-2.8 43,-2.5 1,-0.2 2,-0.7 0.515 62.1 127.5 79.4 7.4 25.5 17.5 13.9 36 1024 A R B +j 78 0C 51 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.864 33.8 176.5-101.9 110.6 25.8 20.1 11.1 37 1025 A D + 0 0 4 41,-1.2 44,-0.1 -2,-0.7 43,-0.1 -0.913 19.6 172.9-125.3 106.4 25.1 18.4 7.8 38 1026 A K + 0 0 49 -2,-0.5 3,-0.1 40,-0.1 -1,-0.1 0.703 42.3 126.3 -78.3 -20.9 25.0 20.4 4.5 39 1027 A N S S- 0 0 44 1,-0.2 2,-0.6 -33,-0.1 -2,-0.1 0.051 72.3-100.5 -49.4 143.4 24.7 17.2 2.3 40 1028 A Q - 0 0 33 -18,-0.1 2,-0.4 343,-0.1 -1,-0.2 -0.519 42.3-168.3 -67.4 110.8 21.8 16.9 -0.2 41 1029 A V + 0 0 15 -2,-0.6 2,-0.3 60,-0.2 249,-0.1 -0.819 12.8 164.4 -98.2 139.8 19.2 14.7 1.4 42 1030 A E + 0 0 60 -2,-0.4 61,-0.3 3,-0.1 -34,-0.1 -0.958 28.0 30.8-140.2 162.9 16.3 13.3 -0.7 43 1031 A G B S-k 103 0D 6 59,-0.6 61,-1.1 -2,-0.3 3,-0.1 0.052 75.5 -82.6 92.2 174.3 13.6 10.7 -0.6 44 1032 A E S S+ 0 0 17 -34,-0.2 15,-2.6 59,-0.2 2,-0.6 0.790 107.5 53.0 -90.6 -37.5 11.4 8.8 1.9 45 1033 A V E -CE 10 58B 0 -35,-0.5 -35,-2.3 13,-0.2 2,-0.3 -0.922 69.9-168.5-112.1 115.7 13.8 6.1 3.1 46 1034 A Q E -CE 9 57B 1 11,-3.4 11,-1.7 -2,-0.6 2,-0.5 -0.794 21.4-135.5-103.1 146.3 17.3 7.1 4.4 47 1035 A I E -CE 8 56B 23 -39,-2.8 -40,-2.0 -2,-0.3 -39,-1.5 -0.867 35.1-171.0 -89.3 128.2 20.3 5.0 5.2 48 1036 A V E -CE 6 55B 0 7,-3.0 7,-2.9 -2,-0.5 2,-0.4 -0.936 7.0-162.1-127.7 151.9 21.5 6.3 8.6 49 1037 A S E -CE 5 54B 10 -44,-2.5 -44,-2.2 -2,-0.3 5,-0.2 -0.971 12.6-172.4-137.8 142.8 24.7 5.6 10.5 50 1038 A T - 0 0 11 3,-3.2 -46,-0.1 -2,-0.4 -21,-0.1 -0.613 57.8 -79.8-110.8-176.3 26.2 5.9 14.0 51 1039 A A S S+ 0 0 104 -2,-0.2 -22,-0.1 1,-0.2 3,-0.0 0.869 129.4 13.9 -49.2 -40.6 29.8 5.3 15.0 52 1040 A T S S+ 0 0 123 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.666 119.6 62.1-109.7 -24.0 29.1 1.5 14.9 53 1041 A Q - 0 0 77 17,-0.1 -3,-3.2 2,-0.0 2,-0.4 -0.841 47.5-167.2-122.5 145.6 25.8 0.9 13.2 54 1042 A T E +E 49 0B 78 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.999 32.1 135.3-126.1 130.4 24.2 1.4 9.8 55 1043 A F E -E 48 0B 2 -7,-2.9 -7,-3.0 -2,-0.4 2,-0.2 -0.771 44.6 -83.5-156.2-166.2 20.4 1.0 9.4 56 1044 A L E -E 47 0B 0 95,-3.2 11,-0.4 -9,-0.2 2,-0.3 -0.665 22.8-168.1-115.9 166.1 17.3 2.7 7.8 57 1045 A A E -E 46 0B 0 -11,-1.7 -11,-3.4 -2,-0.2 2,-0.4 -0.947 9.6-155.2-154.7 139.7 14.9 5.5 8.6 58 1046 A T E -EF 45 65B 0 7,-2.6 7,-3.4 -2,-0.3 2,-0.5 -0.958 9.9-139.9-127.2 130.7 11.6 6.3 7.0 59 1047 A S E + F 0 64B 0 -15,-2.6 47,-2.7 -2,-0.4 2,-0.4 -0.779 24.1 173.4 -90.8 130.5 9.7 9.6 6.7 60 1048 A I E > S-gF 106 63B 7 3,-2.0 3,-1.2 -2,-0.5 47,-0.2 -0.988 70.2 -20.2-137.5 121.4 5.9 9.3 7.1 61 1049 A N T 3 S- 0 0 93 45,-2.3 -1,-0.1 -2,-0.4 46,-0.1 0.926 130.9 -40.7 35.4 71.3 3.8 12.4 7.3 62 1050 A G T 3 S+ 0 0 41 1,-0.1 37,-2.3 44,-0.1 2,-0.4 0.530 117.9 101.5 69.4 7.6 6.6 14.8 8.3 63 1051 A V E < -FH 60 98B 5 -3,-1.2 -3,-2.0 35,-0.3 2,-0.7 -0.978 62.7-142.3-129.9 125.2 8.4 12.5 10.8 64 1052 A L E -FH 59 97B 0 33,-2.5 33,-1.9 -2,-0.4 2,-0.3 -0.750 29.0-164.4 -82.5 118.7 11.6 10.5 10.2 65 1053 A W E +FH 58 96B 3 -7,-3.4 -7,-2.6 -2,-0.7 2,-0.3 -0.777 21.7 136.5-109.9 149.2 11.1 7.1 12.0 66 1054 A T E - H 0 95B 0 29,-2.0 29,-2.0 -2,-0.3 2,-0.4 -0.886 49.8 -63.6-162.4-167.0 13.6 4.4 12.9 67 1055 A V >> - 0 0 0 -11,-0.4 4,-3.8 -2,-0.3 3,-0.7 -0.763 21.3-143.6-103.1 139.9 14.5 2.1 15.7 68 1056 A Y H 3> S+ 0 0 64 -2,-0.4 4,-2.6 1,-0.2 -1,-0.1 0.779 103.1 64.1 -60.4 -32.6 15.8 2.9 19.1 69 1057 A H H 34 S+ 0 0 37 24,-0.2 -1,-0.2 2,-0.2 25,-0.0 0.754 115.4 31.3 -72.1 -24.1 18.0 -0.1 19.0 70 1058 A G H <4 S+ 0 0 1 -3,-0.7 -2,-0.2 23,-0.1 -1,-0.2 0.877 130.4 33.5 -83.2 -57.7 19.8 1.6 16.1 71 1059 A A H >< S- 0 0 0 -4,-3.8 3,-1.9 1,-0.2 -3,-0.2 0.605 79.0-172.8 -83.0 -12.4 19.4 5.3 17.0 72 1060 A G T 3< - 0 0 12 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.1 -0.214 67.2 -43.3 43.9-142.2 19.5 5.3 20.8 73 1061 A T T 3 S+ 0 0 105 15,-0.0 12,-0.3 22,-0.0 -1,-0.2 0.178 100.7 139.2 -96.0 18.3 18.7 8.7 22.2 74 1062 A R < - 0 0 43 -3,-1.9 -71,-0.1 1,-0.1 -72,-0.1 -0.222 51.8-124.8 -74.1 147.4 20.9 10.5 19.6 75 1063 A T - 0 0 29 -73,-0.1 -71,-3.5 9,-0.1 2,-0.4 -0.218 26.2-123.1 -66.7 171.9 20.1 13.6 17.7 76 1064 A I B -aB 4 83A 5 7,-1.3 7,-1.8 -73,-0.3 -71,-0.2 -0.997 25.6-111.3-127.1 130.7 20.2 13.6 13.9 77 1065 A A + 0 0 9 -73,-2.9 -41,-0.2 -2,-0.4 -71,-0.2 -0.273 42.2 173.1 -64.8 140.9 22.5 15.9 12.0 78 1066 A S B -j 36 0C 20 -43,-2.5 -41,-1.2 3,-0.2 -40,-0.1 -0.962 48.7 -96.3-146.2 158.3 20.9 18.6 9.9 79 1067 A P S S+ 0 0 66 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.764 127.1 36.0 -43.5 -35.4 21.8 21.7 7.8 80 1068 A K S S- 0 0 191 1,-0.3 -44,-0.1 -43,-0.1 -42,-0.1 0.846 127.3 -76.4 -90.2 -41.0 21.1 23.9 10.9 81 1069 A G S S- 0 0 5 -46,-0.2 -1,-0.3 -5,-0.1 -3,-0.2 -0.982 74.3 -19.5 166.4-171.2 22.4 21.6 13.6 82 1070 A P - 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