==== 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 3SUF . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 757 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30811.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 279 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 . 16 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 72 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 7.8 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 6 0 1 2 1 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 . 16 1 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 5 17 11 15 0 0 3 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 2 0 0 0 7 1 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 78 0, 0.0 31,-0.2 0, 0.0 49,-0.1 0.000 360.0 360.0 360.0 172.4 0.3 -11.6 18.5 2 991 A S - 0 0 7 29,-1.3 73,-0.2 28,-0.2 2,-0.2 -0.346 360.0-103.6 -72.6 151.3 3.3 -12.2 16.3 3 992 A V B -a 75 0A 0 71,-2.8 73,-2.1 67,-0.1 2,-0.4 -0.545 42.7-149.1 -64.7 137.5 4.8 -9.7 13.9 4 993 A V E -D 48 0B 0 44,-2.9 44,-3.1 -2,-0.2 2,-0.3 -0.944 12.0-126.4-119.6 137.8 3.7 -10.6 10.3 5 994 A I E +D 47 0B 3 -2,-0.4 42,-0.3 42,-0.3 3,-0.1 -0.621 32.1 168.6 -72.1 135.2 5.5 -10.2 7.0 6 995 A V E - 0 0 16 40,-2.8 16,-0.8 1,-0.3 15,-0.7 0.054 58.6 -27.8-139.7 22.1 3.1 -8.4 4.6 7 996 A G E -DE 46 20B 0 39,-0.6 39,-2.4 13,-0.3 -1,-0.3 -0.926 57.8-111.8 151.6-176.1 5.4 -7.4 1.7 8 997 A R E -DE 45 19B 6 11,-1.4 11,-2.4 37,-0.3 2,-0.6 -0.990 16.5-126.0-151.2 147.1 8.9 -6.6 0.6 9 998 A I E -DE 44 18B 4 35,-2.4 35,-0.6 -2,-0.3 2,-0.3 -0.902 39.6-146.4 -94.2 120.7 10.9 -3.6 -0.6 10 999 A N E + E 0 17B 16 7,-3.0 7,-1.7 -2,-0.6 32,-0.0 -0.678 45.1 152.2-101.9 140.8 12.5 -4.7 -3.8 11 1000 A L + 0 0 61 -2,-0.3 5,-0.1 5,-0.2 -1,-0.1 -0.209 47.1 117.3-142.0 37.3 15.8 -3.9 -5.4 12 1001 A S S S+ 0 0 90 3,-0.2 4,-0.1 30,-0.0 30,-0.0 0.940 80.0 16.9 -78.9 -53.6 16.0 -7.2 -7.3 13 1002 A G S S- 0 0 49 2,-0.3 391,-0.0 0, 0.0 3,-0.0 0.610 120.1 -58.8 -84.9-117.2 16.0 -6.1 -10.9 14 1003 A D S S+ 0 0 112 391,-0.1 2,-0.1 2,-0.0 392,-0.1 0.864 109.2 60.3 -99.9 -49.9 16.7 -2.5 -11.8 15 1004 A T S S- 0 0 40 1,-0.0 2,-0.6 2,-0.0 -2,-0.3 -0.440 74.8-122.7 -94.2 154.8 14.1 -0.4 -10.0 16 1005 A A + 0 0 31 106,-0.1 2,-0.3 -5,-0.1 -5,-0.2 -0.861 48.0 149.1 -97.4 117.1 13.3 0.1 -6.3 17 1006 A Y E -E 10 0B 17 -7,-1.7 -7,-3.0 -2,-0.6 105,-0.2 -1.000 42.9-114.5-155.9 145.8 9.6 -0.8 -5.5 18 1007 A A E -E 9 0B 32 103,-0.3 2,-0.3 -2,-0.3 384,-0.3 -0.479 19.6-163.2 -82.6 150.7 7.3 -2.1 -2.8 19 1008 A Q E -E 8 0B 13 -11,-2.4 -11,-1.4 -2,-0.2 2,-0.3 -0.826 8.2-153.7-137.3 93.2 5.5 -5.4 -3.1 20 1009 A Q E +E 7 0B 85 380,-0.6 -13,-0.3 -2,-0.3 3,-0.1 -0.563 15.8 178.2 -62.5 124.4 2.6 -5.9 -0.8 21 1010 A T + 0 0 12 -15,-0.7 2,-0.3 -2,-0.3 -14,-0.3 0.176 60.0 37.5-116.4 12.8 2.3 -9.8 -0.4 22 1011 A R S S- 0 0 28 -16,-0.8 2,-0.1 16,-0.0 -1,-0.1 -0.972 70.5-127.8-161.4 148.4 -0.6 -9.9 2.2 23 1012 A G - 0 0 20 -2,-0.3 376,-0.1 376,-0.1 374,-0.1 -0.452 28.8-109.7 -95.0 173.8 -3.8 -8.2 3.0 24 1013 A E S >> S+ 0 0 76 2,-0.2 3,-2.0 1,-0.2 4,-1.7 0.917 111.9 49.6 -74.5 -50.0 -5.0 -6.7 6.3 25 1014 A E T 34 S+ 0 0 65 1,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.962 113.1 49.5 -52.3 -53.7 -7.8 -9.1 7.4 26 1015 A G T 34 S+ 0 0 27 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.169 105.4 61.1 -75.7 17.6 -5.5 -12.0 6.7 27 1016 A C T <> S+ 0 0 17 -3,-2.0 4,-2.4 2,-0.1 2,-0.9 0.752 96.2 55.1 -98.4 -54.8 -2.8 -10.2 8.8 28 1017 A Q T < S+ 0 0 83 -4,-1.7 -2,-0.1 1,-0.2 -3,-0.1 0.137 112.4 47.5 -66.7 24.3 -4.8 -10.2 12.1 29 1018 A E T >> S+ 0 0 52 -2,-0.9 4,-1.7 3,-0.1 3,-0.9 0.561 107.6 48.0-130.6 -49.2 -5.2 -14.0 11.8 30 1019 A T H 3> S+ 0 0 13 -4,-0.3 4,-4.0 -3,-0.2 5,-0.3 0.832 109.0 60.0 -58.3 -34.4 -1.7 -15.2 11.0 31 1020 A S H 3< S+ 0 0 16 -4,-2.4 -29,-1.3 2,-0.2 -1,-0.2 0.652 102.2 53.3 -68.8 -17.6 -0.8 -12.9 13.9 32 1021 A Q H <4 S+ 0 0 84 -3,-0.9 -2,-0.2 -5,-0.2 -1,-0.2 0.918 125.6 20.4 -75.7 -51.3 -3.1 -15.1 16.0 33 1022 A T H < S- 0 0 91 -4,-1.7 -2,-0.2 2,-0.1 -3,-0.2 0.830 87.1-139.2 -88.5 -37.6 -1.3 -18.4 15.0 34 1023 A G < + 0 0 0 -4,-4.0 43,-2.0 -5,-0.2 2,-0.8 0.685 59.3 131.4 77.8 19.8 2.1 -17.3 13.8 35 1024 A R B -b 77 0A 51 -5,-0.3 2,-0.8 41,-0.2 -1,-0.2 -0.837 34.3-176.8-105.4 93.4 2.0 -19.8 11.0 36 1025 A D + 0 0 5 41,-1.6 43,-0.1 -2,-0.8 44,-0.1 -0.817 14.9 168.0 -96.2 105.8 3.0 -17.9 7.9 37 1026 A K + 0 0 89 -2,-0.8 -1,-0.2 40,-0.1 3,-0.1 0.780 41.1 116.2 -82.4 -31.0 2.8 -20.0 4.7 38 1027 A N S S- 0 0 53 1,-0.1 2,-0.2 -33,-0.1 -33,-0.1 0.022 76.8 -99.1 -42.1 141.9 3.1 -17.1 2.3 39 1028 A Q - 0 0 71 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.451 38.7-163.3 -64.4 128.8 6.2 -16.9 0.1 40 1029 A V + 0 0 17 60,-0.2 2,-0.3 -2,-0.2 -32,-0.1 -0.928 10.4 179.8-115.5 140.2 8.9 -14.5 1.4 41 1030 A E - 0 0 104 -2,-0.4 61,-0.3 3,-0.1 60,-0.0 -0.996 31.0 -7.0-139.2 146.3 11.7 -13.2 -0.8 42 1031 A G S S- 0 0 19 59,-0.7 61,-0.2 -2,-0.3 63,-0.1 0.093 80.7 -56.5 78.8-174.8 14.8 -11.0 -0.6 43 1032 A E S S+ 0 0 62 59,-0.2 15,-1.2 1,-0.1 2,-0.6 0.939 107.2 52.0 -80.6 -56.2 16.5 -8.7 1.8 44 1033 A V E -DF 9 57B 3 -35,-0.6 -35,-2.4 13,-0.2 2,-0.2 -0.810 65.9-174.8 -96.5 116.4 14.1 -5.9 2.9 45 1034 A Q E -DF 8 56B 1 11,-2.5 11,-1.4 -2,-0.6 2,-0.5 -0.657 23.9-135.8-103.2 159.3 10.7 -7.0 4.3 46 1035 A I E -DF 7 55B 15 -39,-2.4 -40,-2.8 -2,-0.2 -39,-0.6 -0.974 32.8-179.1-106.7 125.2 7.6 -5.0 5.3 47 1036 A V E -DF 5 54B 0 7,-2.8 7,-2.1 -2,-0.5 2,-0.4 -0.917 6.5-162.6-124.0 153.5 6.3 -6.4 8.6 48 1037 A S E -DF 4 53B 6 -44,-3.1 -44,-2.9 -2,-0.3 2,-0.2 -0.993 13.3-161.6-136.1 149.4 3.4 -5.4 10.7 49 1038 A T - 0 0 5 3,-2.3 -46,-0.1 -2,-0.4 -21,-0.1 -0.594 54.4 -84.8-101.9 178.2 2.0 -5.8 14.1 50 1039 A A S S+ 0 0 79 -2,-0.2 -22,-0.1 1,-0.2 3,-0.0 0.842 128.0 24.5 -47.4 -41.8 -1.7 -5.1 14.9 51 1040 A T S S+ 0 0 41 1,-0.1 2,-0.3 267,-0.0 276,-0.3 0.718 120.4 46.4-101.8 -27.1 -1.1 -1.4 15.3 52 1041 A Q - 0 0 64 17,-0.1 -3,-2.3 269,-0.0 2,-0.4 -0.864 49.8-158.9-130.0 153.5 2.1 -0.6 13.2 53 1042 A T E +F 48 0B 18 -2,-0.3 2,-0.3 267,-0.3 -5,-0.2 -0.996 32.4 137.0-129.8 137.9 3.8 -1.2 9.9 54 1043 A F E -F 47 0B 0 -7,-2.1 -7,-2.8 -2,-0.4 95,-0.2 -0.928 44.6 -88.5-168.6 171.3 7.6 -0.8 9.5 55 1044 A L E -F 46 0B 0 95,-1.8 11,-0.4 -2,-0.3 2,-0.3 -0.216 23.3-160.4 -94.5 177.9 10.5 -2.5 7.8 56 1045 A A E -F 45 0B 0 -11,-1.4 -11,-2.5 9,-0.1 2,-0.4 -0.922 9.5-147.9-161.2 142.6 13.0 -5.3 8.7 57 1046 A T E -FG 44 64B 0 7,-2.6 7,-4.2 -2,-0.3 2,-0.5 -0.914 5.3-145.0-123.3 134.1 16.4 -6.2 7.2 58 1047 A S E + G 0 63B 0 -15,-1.2 47,-2.2 -2,-0.4 2,-0.4 -0.880 24.3 167.1 -98.7 125.4 18.3 -9.5 6.8 59 1048 A I E > S-hG 105 62B 6 3,-2.1 3,-1.6 -2,-0.5 47,-0.2 -0.985 70.9 -22.7-133.8 127.7 22.0 -9.3 7.2 60 1049 A N T 3 S- 0 0 102 45,-1.6 -1,-0.1 -2,-0.4 46,-0.1 0.821 128.8 -38.0 27.3 73.8 23.9 -12.6 7.5 61 1050 A G T 3 S+ 0 0 39 1,-0.1 37,-1.4 36,-0.1 2,-0.4 0.543 117.6 97.9 70.7 8.5 21.2 -14.9 8.8 62 1051 A V E < -GI 59 97B 2 -3,-1.6 -3,-2.1 35,-0.3 2,-0.9 -0.992 61.8-146.7-130.5 127.6 19.4 -12.4 11.1 63 1052 A L E -GI 58 96B 0 33,-1.3 33,-1.6 -2,-0.4 -5,-0.3 -0.837 29.6-165.6 -83.5 106.9 16.3 -10.4 10.2 64 1053 A W E +GI 57 95B 3 -7,-4.2 -7,-2.6 -2,-0.9 2,-0.2 -0.641 20.1 146.0 -94.5 156.3 16.8 -7.2 12.2 65 1054 A T E - I 0 94B 0 29,-1.8 29,-1.1 -9,-0.2 2,-0.4 -0.872 48.8 -67.6-161.8-167.7 14.3 -4.4 13.0 66 1055 A V >> - 0 0 0 -11,-0.4 4,-2.5 -2,-0.2 3,-1.4 -0.832 22.9-143.8-102.0 137.5 13.5 -1.9 15.7 67 1056 A Y H 3> S+ 0 0 58 -2,-0.4 4,-2.6 1,-0.3 -1,-0.1 0.819 101.1 67.3 -61.3 -32.0 12.2 -2.9 19.1 68 1057 A H H 34 S+ 0 0 36 1,-0.2 -1,-0.3 2,-0.2 25,-0.0 0.661 112.3 33.1 -68.9 -13.0 10.0 0.2 19.1 69 1058 A G H <4 S+ 0 0 1 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.2 0.834 127.5 34.0 -94.6 -57.8 8.1 -1.4 16.3 70 1059 A A H >< S- 0 0 0 -4,-2.5 3,-1.1 1,-0.2 -3,-0.2 0.637 80.4-171.6 -80.0 -17.9 8.2 -5.2 17.1 71 1060 A G T 3< - 0 0 14 -4,-2.6 2,-0.2 -5,-0.3 -1,-0.2 -0.336 67.6 -36.5 55.6-141.8 8.2 -5.0 20.9 72 1061 A T T 3 S+ 0 0 101 22,-0.0 2,-0.3 15,-0.0 -1,-0.2 -0.423 100.7 141.3-104.1 54.3 8.8 -8.4 22.4 73 1062 A R < - 0 0 74 -3,-1.1 -71,-0.1 -2,-0.2 2,-0.1 -0.722 49.5-130.6 -98.7 146.4 6.9 -10.2 19.6 74 1063 A T - 0 0 36 -2,-0.3 -71,-2.8 9,-0.1 2,-0.3 -0.397 28.9-122.0 -74.6 165.0 7.7 -13.4 17.9 75 1064 A I E -aC 3 82A 2 7,-1.6 7,-2.7 -73,-0.2 2,-0.3 -0.838 24.6-105.6-110.7 154.2 7.5 -13.4 14.1 76 1065 A A E + C 0 81A 4 -73,-2.1 -41,-0.2 -2,-0.3 -71,-0.2 -0.616 44.7 169.9 -82.0 135.1 5.3 -15.6 12.0 77 1066 A S E > -bC 35 80A 20 -43,-2.0 -41,-1.6 3,-0.8 3,-1.2 -0.894 50.9-100.5-134.9 165.6 7.0 -18.5 10.2 78 1067 A P T 3 S+ 0 0 88 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.775 125.1 43.8 -56.3 -25.3 5.9 -21.6 8.2 79 1068 A K T 3 S- 0 0 205 1,-0.3 -44,-0.1 -43,-0.1 -42,-0.0 0.380 124.5 -87.0-101.1 0.8 6.6 -23.6 11.4 80 1069 A G E < S-C 77 0A 12 -3,-1.2 -3,-0.8 -46,-0.5 -1,-0.3 -0.809 78.4 -8.2 126.7-170.2 5.0 -21.3 14.0 81 1070 A P E -C 76 0A 77 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.442 59.1-147.6 -61.8 133.5 6.1 -18.3 16.1 82 1071 A V E -C 75 0A 35 -7,-2.7 -7,-1.6 -2,-0.1 3,-0.1 -0.919 17.1-133.9-107.0 108.8 9.9 -17.6 15.9 83 1072 A T - 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