==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-MAR-11 3RC5 . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 205 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9932.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.1 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 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 9.3 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 2 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 3 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 1 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 1 983 A M > 0 0 191 0, 0.0 3,-1.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.4 7.9 -25.1 -4.7 2 984 A A T 3 + 0 0 111 1,-0.3 0, 0.0 3,-0.0 0, 0.0 0.819 360.0 41.3 -55.9 -35.8 10.9 -22.9 -5.5 3 985 A S T 3 S+ 0 0 111 2,-0.0 -1,-0.3 0, 0.0 2,-0.0 0.271 80.7 134.1-101.5 8.7 8.9 -19.7 -5.5 4 986 A M < - 0 0 136 -3,-1.6 2,-0.2 1,-0.1 0, 0.0 -0.367 46.3-142.0 -59.9 135.4 6.7 -20.4 -2.4 5 987 A K - 0 0 198 -2,-0.0 2,-0.4 0, 0.0 -1,-0.1 -0.542 2.7-135.9 -96.1 163.8 6.5 -17.4 -0.1 6 988 A K - 0 0 134 -2,-0.2 2,-0.1 33,-0.0 0, 0.0 -0.930 22.4-114.0-116.6 145.5 6.5 -17.2 3.7 7 989 A K - 0 0 156 -2,-0.4 2,-0.0 1,-0.1 49,-0.0 -0.450 38.4-118.7 -68.6 149.3 4.3 -15.1 5.9 8 990 A G - 0 0 12 1,-0.1 31,-0.2 -2,-0.1 2,-0.2 -0.222 29.4 -92.1 -80.9 177.0 6.2 -12.4 7.8 9 991 A S - 0 0 4 29,-2.4 73,-0.2 28,-0.2 2,-0.2 -0.551 40.4-101.1 -81.0 154.2 6.5 -12.0 11.5 10 992 A V B -a 82 0A 0 71,-3.0 73,-2.7 -2,-0.2 2,-0.4 -0.560 45.3-151.0 -64.5 139.5 4.2 -9.8 13.5 11 993 A V E -C 55 0B 0 44,-2.3 44,-2.3 -2,-0.2 2,-0.5 -0.980 13.8-127.7-125.0 132.1 6.1 -6.6 14.2 12 994 A I E +C 54 0B 9 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.702 32.8 169.4 -73.1 122.3 5.8 -4.3 17.2 13 995 A V E - 0 0 12 40,-2.9 15,-2.5 -2,-0.5 16,-1.5 0.360 58.8 -33.3-117.6 -1.7 5.3 -0.8 15.7 14 996 A G E -CD 53 27B 0 39,-1.3 39,-2.7 13,-0.3 2,-0.3 -0.983 57.3-114.0 173.2-165.5 4.4 1.2 18.8 15 997 A R E -CD 52 26B 22 11,-2.1 11,-2.7 37,-0.3 2,-0.8 -0.979 20.9-117.2-152.4 160.9 2.7 1.2 22.2 16 998 A I E -CD 51 25B 1 35,-2.4 35,-0.6 -2,-0.3 2,-0.5 -0.940 40.5-140.2-100.1 107.6 -0.2 2.6 24.1 17 999 A N E + D 0 24B 18 7,-2.9 7,-1.5 -2,-0.8 3,-0.1 -0.626 37.5 159.9 -77.9 118.4 1.7 4.5 26.8 18 1000 A L + 0 0 47 -2,-0.5 -1,-0.1 5,-0.2 5,-0.1 0.032 40.9 110.0-120.5 19.4 -0.0 4.1 30.2 19 1001 A S S S+ 0 0 105 3,-0.1 2,-0.1 2,-0.0 4,-0.1 0.726 81.8 20.1 -73.6 -20.6 3.0 5.1 32.3 20 1002 A G S S- 0 0 52 2,-0.4 3,-0.0 -3,-0.1 0, 0.0 -0.278 103.4 -64.4-127.2-152.2 1.5 8.4 33.5 21 1003 A D S S+ 0 0 164 -2,-0.1 2,-0.5 1,-0.1 -3,-0.0 0.695 113.7 55.1 -76.4 -21.0 -1.7 10.5 33.9 22 1004 A T S S- 0 0 84 2,-0.0 -2,-0.4 0, 0.0 2,-0.3 -0.962 74.7-142.6-123.7 123.8 -2.4 10.7 30.2 23 1005 A A + 0 0 29 -2,-0.5 2,-0.3 106,-0.2 -5,-0.2 -0.698 32.6 162.5 -82.1 136.6 -2.8 7.6 27.8 24 1006 A Y E -D 17 0B 108 -7,-1.5 -7,-2.9 -2,-0.3 2,-0.3 -0.988 37.4-115.2-155.6 147.7 -1.3 8.2 24.4 25 1007 A A E -D 16 0B 50 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.658 27.6-166.4 -82.4 138.5 -0.2 6.1 21.4 26 1008 A Q E -D 15 0B 54 -11,-2.7 -11,-2.1 -2,-0.3 2,-0.5 -0.989 11.0-145.5-122.9 134.8 3.4 6.2 20.4 27 1009 A Q E +D 14 0B 151 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.863 19.1 173.9 -98.9 134.1 4.8 4.9 17.0 28 1010 A T + 0 0 51 -15,-2.5 2,-0.3 -2,-0.5 -14,-0.2 0.521 67.6 32.7-114.3 -12.3 8.2 3.3 17.2 29 1011 A R S S- 0 0 45 -16,-1.5 -1,-0.3 16,-0.0 2,-0.1 -0.977 70.1-142.0-149.0 133.9 8.6 2.1 13.6 30 1012 A G > - 0 0 34 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.251 40.2 -86.1 -86.9-179.2 7.3 3.4 10.3 31 1013 A E H > S+ 0 0 155 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.848 122.6 46.4 -61.9 -47.1 6.0 1.4 7.3 32 1014 A E H > S+ 0 0 60 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.924 115.5 47.1 -64.4 -44.9 9.2 0.6 5.5 33 1015 A G H > S+ 0 0 15 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.884 110.7 53.2 -62.9 -39.9 11.0 -0.5 8.7 34 1016 A C H X S+ 0 0 16 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.942 109.3 48.3 -60.0 -46.5 7.9 -2.6 9.6 35 1017 A Q H X S+ 0 0 124 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.928 113.5 46.5 -62.1 -45.3 8.0 -4.4 6.2 36 1018 A E H X S+ 0 0 130 -4,-2.4 4,-2.3 1,-0.2 5,-0.3 0.932 113.6 48.6 -59.9 -47.6 11.8 -5.1 6.5 37 1019 A T H X S+ 0 0 7 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.836 106.2 57.9 -65.4 -33.4 11.5 -6.3 10.1 38 1020 A S H < S+ 0 0 15 -4,-2.3 -29,-2.4 -5,-0.2 -1,-0.2 0.870 110.3 43.6 -65.8 -36.7 8.5 -8.6 9.2 39 1021 A Q H < S+ 0 0 109 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.918 122.0 35.7 -77.7 -42.4 10.6 -10.4 6.6 40 1022 A T H < S- 0 0 90 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.825 90.5-143.3 -76.8 -31.0 13.8 -10.8 8.7 41 1023 A G < + 0 0 0 -4,-2.5 43,-2.1 -5,-0.3 2,-0.7 0.561 60.9 126.6 73.6 8.4 12.0 -11.3 12.0 42 1024 A R B +j 84 0C 146 -5,-0.2 2,-0.5 41,-0.2 -1,-0.2 -0.883 30.8 170.3-107.1 112.0 14.8 -9.3 13.6 43 1025 A D + 0 0 5 41,-1.7 43,-0.1 -2,-0.7 44,-0.1 -0.937 11.1 178.0-123.3 105.7 13.7 -6.3 15.6 44 1026 A K + 0 0 84 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.475 42.2 121.3 -87.4 -1.8 16.4 -4.6 17.7 45 1027 A N S S- 0 0 58 -33,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.263 70.5-111.3 -60.7 146.1 14.2 -1.9 19.1 46 1028 A Q - 0 0 79 62,-0.0 2,-0.3 39,-0.0 62,-0.1 -0.646 31.8-141.7 -74.5 132.4 13.8 -1.7 22.9 47 1029 A V + 0 0 17 60,-0.6 2,-0.3 -2,-0.3 -32,-0.0 -0.784 23.8 176.1 -94.7 143.3 10.3 -2.7 24.0 48 1030 A E + 0 0 112 -2,-0.3 61,-0.2 3,-0.1 3,-0.1 -0.984 34.1 20.3-140.9 150.9 8.6 -0.8 26.8 49 1031 A G B S-k 109 0D 19 59,-0.6 61,-1.6 -2,-0.3 3,-0.1 -0.044 76.4 -83.4 91.1 175.7 5.2 -1.0 28.4 50 1032 A E S S+ 0 0 48 -34,-0.3 15,-2.7 59,-0.2 2,-0.6 0.759 105.7 52.0 -93.0 -34.6 2.2 -3.3 28.8 51 1033 A V E -CE 16 64B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.943 68.0-168.9-117.1 114.2 0.3 -2.7 25.6 52 1034 A Q E -CE 15 63B 1 11,-3.0 11,-2.2 -2,-0.6 2,-0.5 -0.722 20.5-132.8 -97.4 150.4 2.0 -2.9 22.2 53 1035 A I E -CE 14 62B 7 -39,-2.7 -40,-2.9 -2,-0.3 -39,-1.3 -0.906 34.6-171.9 -97.3 126.7 0.8 -1.9 18.8 54 1036 A V E -CE 12 61B 0 7,-2.7 7,-2.8 -2,-0.5 2,-0.4 -0.907 9.6-162.2-127.5 150.7 1.5 -4.7 16.3 55 1037 A S E -CE 11 60B 11 -44,-2.3 -44,-2.3 -2,-0.3 5,-0.2 -0.983 11.9-173.6-134.3 144.7 1.3 -5.1 12.6 56 1038 A T - 0 0 12 3,-2.8 -46,-0.1 -2,-0.4 -47,-0.1 -0.510 57.4 -85.9-105.7-171.2 1.2 -7.8 10.0 57 1039 A A S S+ 0 0 99 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.717 127.7 25.8 -67.3 -19.8 1.3 -7.0 6.2 58 1040 A T S S+ 0 0 112 1,-0.2 2,-0.3 18,-0.1 -1,-0.2 0.563 119.8 39.3-123.4 -14.2 -2.5 -6.5 6.3 59 1041 A Q - 0 0 72 17,-0.1 -3,-2.8 96,-0.0 2,-0.4 -0.986 50.9-156.4-141.4 148.6 -3.7 -5.6 9.8 60 1042 A T E +E 55 0B 47 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.997 35.7 138.3-123.1 132.9 -2.6 -3.4 12.7 61 1043 A F E -E 54 0B 1 -7,-2.8 -7,-2.7 -2,-0.4 2,-0.3 -0.676 44.2 -81.7-152.9-162.8 -3.9 -4.3 16.2 62 1044 A L E -E 53 0B 0 95,-2.6 11,-0.4 -9,-0.2 2,-0.3 -0.765 21.6-163.9-119.6 163.7 -2.8 -4.6 19.8 63 1045 A A E -E 52 0B 0 -11,-2.2 -11,-3.0 -2,-0.3 2,-0.4 -0.982 11.4-156.4-147.1 140.3 -1.0 -7.1 22.0 64 1046 A T E -EF 51 71B 0 7,-2.3 7,-3.1 -2,-0.3 2,-0.5 -0.965 12.5-133.9-127.1 131.5 -0.9 -7.0 25.8 65 1047 A S E + F 0 70B 0 -15,-2.7 47,-2.8 -2,-0.4 2,-0.4 -0.743 30.3 167.0 -86.0 124.9 1.6 -8.5 28.3 66 1048 A I E > S-gF 112 69B 0 3,-2.7 3,-1.1 -2,-0.5 47,-0.2 -0.983 70.3 -12.9-138.7 123.4 0.0 -10.5 31.2 67 1049 A N T 3 S- 0 0 84 45,-1.8 3,-0.1 -2,-0.4 46,-0.1 0.835 129.7 -50.5 49.4 43.9 2.1 -12.7 33.5 68 1050 A G T 3 S+ 0 0 40 1,-0.2 37,-2.4 44,-0.2 2,-0.4 0.627 116.8 106.7 76.5 17.2 5.1 -12.7 31.1 69 1051 A V E < -FH 66 104B 7 -3,-1.1 -3,-2.7 35,-0.3 2,-0.7 -0.992 64.4-139.5-124.6 133.3 3.2 -13.6 28.0 70 1052 A L E -FH 65 103B 0 33,-3.0 33,-2.2 -2,-0.4 2,-0.3 -0.855 32.2-163.5 -90.8 112.2 2.4 -11.1 25.2 71 1053 A W E +FH 64 102B 0 -7,-3.1 -7,-2.3 -2,-0.7 2,-0.3 -0.744 19.9 150.7-101.2 143.8 -1.1 -12.0 24.2 72 1054 A T E - 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