==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 11-JUL-11 3SU6 . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 200 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9613.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 66.5 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 . 70 35.0 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 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 8.0 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 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 1 981 A S 0 0 147 0, 0.0 2,-1.3 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -12.5 4.0 -27.0 -6.9 2 982 A H > - 0 0 144 1,-0.2 3,-1.1 2,-0.1 4,-0.4 -0.691 360.0-179.5 -89.4 88.4 7.2 -25.1 -7.4 3 983 A M G > S+ 0 0 138 -2,-1.3 3,-1.4 1,-0.2 -1,-0.2 0.836 71.9 63.5 -61.2 -38.3 8.7 -25.4 -3.9 4 984 A A G 3 S+ 0 0 112 1,-0.3 -1,-0.2 0, 0.0 -2,-0.1 0.763 109.1 40.9 -61.6 -26.0 11.9 -23.4 -4.5 5 985 A S G < S+ 0 0 93 -3,-1.1 -1,-0.3 2,-0.1 2,-0.2 0.354 82.2 125.0-106.1 4.2 9.9 -20.2 -5.1 6 986 A M < - 0 0 130 -3,-1.4 2,-0.1 -4,-0.4 -3,-0.0 -0.470 54.9-136.7 -64.4 131.7 7.3 -20.6 -2.4 7 987 A K - 0 0 99 -2,-0.2 2,-0.4 1,-0.0 -1,-0.1 -0.349 4.8-134.5 -84.4 165.2 7.2 -17.6 -0.2 8 988 A K - 0 0 85 -2,-0.1 2,-0.1 33,-0.0 -1,-0.0 -0.960 24.3-114.0-116.7 142.1 7.0 -17.4 3.6 9 989 A K - 0 0 164 -2,-0.4 49,-0.0 1,-0.1 0, 0.0 -0.418 36.9-114.2 -69.2 149.4 4.8 -15.0 5.5 10 990 A G - 0 0 11 1,-0.1 31,-0.2 -2,-0.1 2,-0.2 -0.136 31.5 -93.5 -74.2 175.7 6.5 -12.3 7.5 11 991 A S - 0 0 4 29,-2.5 2,-0.3 28,-0.2 73,-0.3 -0.542 38.0-100.7 -82.2 156.7 6.5 -11.9 11.2 12 992 A V B -a 84 0A 0 71,-3.0 73,-2.8 -2,-0.2 2,-0.4 -0.599 44.6-152.9 -66.8 140.9 4.2 -9.8 13.2 13 993 A V E -C 57 0B 0 44,-2.6 44,-2.2 -2,-0.3 2,-0.5 -0.979 14.8-127.6-126.3 132.5 6.0 -6.5 14.1 14 994 A I E +C 56 0B 8 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.660 32.7 169.1 -74.2 122.8 5.6 -4.2 17.0 15 995 A V E - 0 0 12 40,-2.9 15,-2.6 -2,-0.5 16,-1.7 0.412 58.6 -27.7-116.9 -3.5 5.1 -0.7 15.5 16 996 A G E -CD 55 29B 1 39,-1.3 39,-2.4 13,-0.3 2,-0.3 -0.975 57.5-120.5 177.2-169.2 4.0 1.3 18.6 17 997 A R E -CD 54 28B 21 11,-2.3 11,-2.7 37,-0.3 2,-0.7 -0.977 20.5-115.7-151.1 163.1 2.3 1.2 21.9 18 998 A I E -CD 53 27B 1 35,-2.4 2,-0.6 -2,-0.3 35,-0.6 -0.937 36.4-141.3-102.4 111.8 -0.5 2.6 23.9 19 999 A N E + D 0 26B 23 7,-3.0 7,-1.6 -2,-0.7 3,-0.1 -0.665 37.8 156.4 -81.5 116.7 1.1 4.6 26.7 20 1000 A L + 0 0 51 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.105 44.0 103.3-120.2 15.1 -0.9 4.1 30.0 21 1001 A S S S+ 0 0 104 3,-0.1 4,-0.1 2,-0.0 2,-0.1 0.695 82.0 31.0 -78.8 -22.5 2.0 5.0 32.3 22 1002 A G S S- 0 0 55 2,-0.5 3,-0.0 -3,-0.1 0, 0.0 -0.094 106.6 -70.7-115.2-149.3 0.9 8.5 33.3 23 1003 A D S S+ 0 0 111 -2,-0.1 2,-0.4 1,-0.1 -3,-0.0 0.536 113.1 58.0 -89.3 -8.4 -2.3 10.5 33.7 24 1004 A T S S- 0 0 98 2,-0.0 -2,-0.5 0, 0.0 2,-0.4 -0.982 73.9-140.7-128.5 129.7 -3.0 10.6 29.9 25 1005 A A + 0 0 33 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.769 35.6 158.9 -87.0 131.7 -3.5 7.6 27.6 26 1006 A Y E -D 19 0B 109 -7,-1.6 -7,-3.0 -2,-0.4 2,-0.3 -0.991 38.6-116.2-153.3 149.0 -1.9 8.2 24.2 27 1007 A A E -D 18 0B 46 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.618 26.5-166.3 -82.2 141.5 -0.6 6.2 21.2 28 1008 A Q E -D 17 0B 53 -11,-2.7 -11,-2.3 -2,-0.3 2,-0.4 -0.999 11.8-143.5-126.5 132.5 3.0 6.3 20.3 29 1009 A Q E +D 16 0B 149 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.811 20.0 173.8 -91.8 136.4 4.5 5.0 17.0 30 1010 A T + 0 0 46 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.507 68.2 30.8-116.9 -11.0 7.9 3.4 17.3 31 1011 A R S S- 0 0 49 -16,-1.7 -1,-0.3 16,-0.0 2,-0.0 -0.969 72.3-136.8-149.7 132.5 8.3 2.2 13.7 32 1012 A G > - 0 0 32 -2,-0.3 4,-2.4 -3,-0.1 5,-0.1 -0.198 37.1 -92.6 -79.4 178.3 7.1 3.5 10.3 33 1013 A E H > S+ 0 0 79 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.876 121.8 49.1 -64.8 -42.6 5.6 1.5 7.4 34 1014 A E H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.940 114.5 45.6 -63.3 -46.4 8.8 0.9 5.5 35 1015 A G H > S+ 0 0 24 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.877 111.2 54.5 -62.4 -37.9 10.7 -0.3 8.6 36 1016 A C H X S+ 0 0 6 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.952 107.7 48.2 -60.7 -49.3 7.7 -2.4 9.5 37 1017 A Q H X S+ 0 0 88 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.919 114.7 46.1 -60.6 -43.0 7.7 -4.2 6.1 38 1018 A E H X S+ 0 0 56 -4,-2.2 4,-2.1 1,-0.2 5,-0.2 0.917 113.3 48.6 -63.9 -44.3 11.5 -4.8 6.3 39 1019 A T H X S+ 0 0 8 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.822 107.0 56.6 -67.8 -32.4 11.3 -6.1 9.9 40 1020 A S H < S+ 0 0 3 -4,-2.4 -29,-2.5 -5,-0.2 -1,-0.2 0.896 109.1 47.1 -65.8 -38.5 8.4 -8.4 9.0 41 1021 A Q H < S+ 0 0 138 -4,-1.5 -2,-0.2 -31,-0.2 -1,-0.2 0.924 121.7 33.4 -69.4 -46.5 10.6 -10.0 6.3 42 1022 A T H < S- 0 0 88 -4,-2.1 -2,-0.2 2,-0.1 -1,-0.2 0.788 90.3-142.0 -79.9 -29.8 13.7 -10.5 8.5 43 1023 A G < + 0 0 0 -4,-2.5 43,-2.1 -5,-0.2 2,-0.7 0.586 62.2 125.5 72.8 11.0 12.0 -11.1 11.8 44 1024 A R B +j 86 0C 46 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.896 30.5 168.6-109.5 109.2 14.8 -9.1 13.4 45 1025 A D + 0 0 6 41,-1.6 43,-0.1 -2,-0.7 44,-0.1 -0.941 11.3 172.7-124.0 107.1 13.5 -6.1 15.5 46 1026 A K + 0 0 161 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.403 39.7 123.4 -94.7 5.3 16.1 -4.4 17.7 47 1027 A N S S- 0 0 62 1,-0.1 2,-0.1 -33,-0.1 -2,-0.1 -0.328 71.0-101.8 -67.3 146.5 13.8 -1.6 18.8 48 1028 A Q - 0 0 76 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.449 34.9-149.7 -63.8 133.7 13.2 -1.0 22.5 49 1029 A V + 0 0 17 60,-0.5 2,-0.3 -2,-0.1 -32,-0.0 -0.907 21.2 169.2-106.6 137.5 9.8 -2.3 23.7 50 1030 A E + 0 0 115 -2,-0.4 61,-0.2 3,-0.1 3,-0.1 -0.978 33.5 20.3-139.5 156.3 8.0 -0.7 26.6 51 1031 A G B S-k 111 0D 18 59,-0.6 61,-1.9 -2,-0.3 -32,-0.1 -0.070 77.1 -81.5 87.0-178.9 4.6 -1.0 28.2 52 1032 A E S S+ 0 0 46 -34,-0.3 15,-2.7 59,-0.2 2,-0.6 0.763 105.1 53.0 -97.8 -35.8 1.7 -3.4 28.3 53 1033 A V E -CE 18 66B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.943 67.8-167.9-115.7 118.5 -0.3 -2.8 25.1 54 1034 A Q E -CE 17 65B 1 11,-3.0 11,-2.2 -2,-0.6 2,-0.5 -0.781 19.9-134.2-102.6 147.3 1.6 -2.9 21.8 55 1035 A I E -CE 16 64B 13 -39,-2.4 -40,-2.9 -2,-0.3 -39,-1.3 -0.891 35.4-172.0 -94.5 128.2 0.4 -1.8 18.4 56 1036 A V E -CE 14 63B 0 7,-2.6 7,-2.5 -2,-0.5 2,-0.3 -0.882 10.7-170.7-126.8 155.6 1.3 -4.6 15.9 57 1037 A S E -CE 13 62B 15 -44,-2.2 -44,-2.6 -2,-0.3 5,-0.2 -0.991 12.7-167.1-144.3 150.3 1.3 -5.0 12.2 58 1038 A T - 0 0 5 3,-2.8 -46,-0.1 -2,-0.3 -21,-0.1 -0.555 55.6 -84.6-110.8-171.0 1.7 -7.6 9.5 59 1039 A A S S+ 0 0 54 -2,-0.2 -22,-0.1 1,-0.2 3,-0.1 0.777 128.7 23.4 -63.6 -23.5 2.1 -6.7 5.8 60 1040 A T S S+ 0 0 99 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.553 121.2 41.1-122.9 -14.3 -1.7 -6.6 5.5 61 1041 A Q - 0 0 102 17,-0.1 -3,-2.8 18,-0.0 2,-0.3 -0.953 50.5-158.4-140.5 155.7 -3.2 -5.8 8.9 62 1042 A T E +E 57 0B 53 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.995 30.7 133.2-136.7 143.5 -2.7 -3.8 12.1 63 1043 A F E -E 56 0B 7 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.3 -0.767 46.0 -80.7-164.1-165.6 -4.1 -4.5 15.5 64 1044 A L E -E 55 0B 0 95,-2.5 11,-0.4 -9,-0.2 2,-0.3 -0.808 22.6-162.1-120.3 161.1 -3.1 -4.7 19.2 65 1045 A A E -E 54 0B 0 -11,-2.2 -11,-3.0 -2,-0.3 2,-0.4 -0.989 10.4-155.5-142.9 143.8 -1.4 -7.1 21.5 66 1046 A T E -EF 53 73B 0 7,-2.4 7,-2.9 -2,-0.3 2,-0.5 -0.974 11.8-134.7-128.9 130.0 -1.4 -7.2 25.3 67 1047 A S E + F 0 72B 1 -15,-2.7 47,-3.0 -2,-0.4 2,-0.3 -0.730 32.4 161.7 -86.9 125.7 1.0 -8.6 27.8 68 1048 A I E > -gF 114 71B 1 3,-2.5 3,-1.3 -2,-0.5 47,-0.2 -0.984 69.5 -5.9-141.2 127.3 -0.5 -10.6 30.6 69 1049 A N T 3 S- 0 0 72 45,-1.4 3,-0.1 -2,-0.3 46,-0.1 0.826 129.9 -54.2 57.8 34.0 1.4 -13.0 32.8 70 1050 A G T 3 S+ 0 0 40 1,-0.2 37,-2.3 44,-0.2 2,-0.4 0.648 116.6 108.3 77.4 16.9 4.6 -12.7 30.7 71 1051 A V E < -FH 68 106B 5 -3,-1.3 -3,-2.5 35,-0.3 2,-0.7 -0.985 64.9-138.2-127.1 132.2 2.9 -13.6 27.5 72 1052 A L E -FH 67 105B 0 33,-3.1 33,-2.1 -2,-0.4 2,-0.3 -0.864 32.8-164.1 -89.8 110.6 2.1 -11.1 24.7 73 1053 A W E +FH 66 104B 0 -7,-2.9 -7,-2.4 -2,-0.7 2,-0.3 -0.744 19.0 150.4-100.1 147.1 -1.4 -12.1 23.6 74 1054 A T E - 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