==== 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 3SU3 . COMPND 2 MOLECULE: NS3 PROTEASE, NS4A PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 202 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10239.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 65.8 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 34.7 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 . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 8.4 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 1 980 A G 0 0 96 0, 0.0 3,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 154.9 2.2 -23.9 -5.8 2 981 A S + 0 0 125 1,-0.1 2,-1.2 2,-0.0 5,-0.0 0.586 360.0 83.4 -95.1 -17.4 4.0 -27.0 -7.0 3 982 A H > - 0 0 115 1,-0.2 3,-1.1 2,-0.0 4,-0.3 -0.730 56.9-179.8 -93.2 93.6 7.3 -25.1 -7.3 4 983 A M G > S+ 0 0 141 -2,-1.2 3,-1.3 1,-0.3 -1,-0.2 0.800 71.3 69.1 -67.1 -29.1 8.7 -25.2 -3.8 5 984 A A G 3 S+ 0 0 93 1,-0.3 -1,-0.3 0, 0.0 -2,-0.0 0.793 107.5 38.4 -62.8 -27.6 11.9 -23.3 -4.5 6 985 A S G < S+ 0 0 80 -3,-1.1 -1,-0.3 2,-0.0 2,-0.2 0.333 84.1 125.5-105.7 5.1 9.9 -20.1 -5.1 7 986 A M < - 0 0 100 -3,-1.3 2,-0.1 -4,-0.3 -3,-0.0 -0.487 54.5-136.9 -64.3 131.6 7.3 -20.6 -2.3 8 987 A K - 0 0 199 -2,-0.2 2,-0.4 1,-0.0 -1,-0.1 -0.363 4.7-134.1 -86.1 164.1 7.3 -17.5 -0.1 9 988 A K - 0 0 190 -2,-0.1 2,-0.2 33,-0.0 -1,-0.0 -0.920 24.5-114.0-114.2 144.8 7.1 -17.3 3.7 10 989 A K - 0 0 152 -2,-0.4 49,-0.0 1,-0.1 0, 0.0 -0.489 36.9-116.1 -72.8 149.7 4.8 -15.0 5.6 11 990 A G - 0 0 22 -2,-0.2 31,-0.2 1,-0.1 2,-0.2 -0.128 31.2 -90.9 -75.5 178.1 6.6 -12.3 7.6 12 991 A S - 0 0 4 29,-2.5 2,-0.2 28,-0.2 73,-0.2 -0.554 38.5-101.5 -83.4 153.9 6.6 -11.8 11.3 13 992 A V B -a 85 0A 0 71,-2.9 73,-2.7 -2,-0.2 2,-0.4 -0.586 44.6-152.3 -63.4 138.2 4.2 -9.7 13.4 14 993 A V E -C 58 0B 0 44,-2.6 44,-2.4 -2,-0.2 2,-0.5 -0.980 14.3-128.6-124.1 132.2 6.1 -6.5 14.2 15 994 A I E +C 57 0B 7 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.665 32.6 169.0 -73.3 121.1 5.6 -4.1 17.2 16 995 A V E - 0 0 13 40,-2.9 15,-2.7 -2,-0.5 16,-1.7 0.412 58.6 -27.4-116.5 -4.3 5.1 -0.7 15.6 17 996 A G E -CD 56 30B 1 39,-1.4 39,-2.4 13,-0.3 2,-0.3 -0.973 57.7-120.7 179.7-165.7 4.0 1.3 18.7 18 997 A R E -CD 55 29B 21 11,-2.2 11,-2.6 37,-0.3 2,-0.7 -0.972 20.8-115.6-153.3 161.6 2.3 1.2 22.1 19 998 A I E -CD 54 28B 1 35,-2.4 2,-0.6 -2,-0.3 35,-0.6 -0.946 37.4-141.0-100.4 113.6 -0.6 2.6 24.0 20 999 A N E + D 0 27B 20 7,-3.0 7,-1.5 -2,-0.7 3,-0.1 -0.670 37.8 156.6 -83.6 118.4 1.0 4.6 26.8 21 1000 A L + 0 0 52 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.127 44.6 102.3-121.4 13.6 -0.9 4.2 30.1 22 1001 A S S S+ 0 0 105 3,-0.1 4,-0.1 2,-0.0 2,-0.1 0.721 82.2 34.4 -77.2 -23.0 2.0 5.0 32.5 23 1002 A G S S- 0 0 54 2,-0.5 3,-0.0 -3,-0.1 0, 0.0 -0.074 105.9 -74.3-112.2-152.0 0.9 8.6 33.3 24 1003 A D S S+ 0 0 162 1,-0.1 2,-0.4 -2,-0.1 -3,-0.0 0.492 112.8 58.8 -90.4 -3.8 -2.3 10.6 33.8 25 1004 A T S S- 0 0 84 2,-0.0 -2,-0.5 0, 0.0 2,-0.4 -0.991 74.5-140.5-130.4 130.6 -3.1 10.6 30.0 26 1005 A A + 0 0 33 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.774 35.7 159.9 -88.0 130.6 -3.5 7.7 27.7 27 1006 A Y E -D 20 0B 110 -7,-1.5 -7,-3.0 -2,-0.4 2,-0.3 -0.990 38.3-116.9-152.5 148.1 -1.9 8.2 24.2 28 1007 A A E -D 19 0B 46 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.604 26.7-167.3 -81.8 139.9 -0.7 6.2 21.3 29 1008 A Q E -D 18 0B 53 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.4 -1.000 12.1-144.1-125.0 133.3 3.0 6.3 20.3 30 1009 A Q E +D 17 0B 150 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.834 19.1 174.9 -93.7 136.2 4.5 5.1 17.1 31 1010 A T + 0 0 46 -15,-2.7 2,-0.3 -2,-0.4 -14,-0.2 0.498 67.9 31.1-115.7 -10.3 7.9 3.5 17.4 32 1011 A R S S- 0 0 49 -16,-1.7 -1,-0.3 16,-0.0 2,-0.0 -0.972 72.1-137.0-149.7 133.3 8.4 2.2 13.8 33 1012 A G > - 0 0 33 -2,-0.3 4,-2.3 -3,-0.1 5,-0.2 -0.205 37.4 -92.5 -81.3 179.1 7.2 3.6 10.4 34 1013 A E H > S+ 0 0 150 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.853 121.2 49.4 -67.9 -37.6 5.8 1.5 7.5 35 1014 A E H > S+ 0 0 161 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.936 115.1 44.9 -64.3 -46.9 9.1 1.0 5.6 36 1015 A G H > S+ 0 0 19 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.854 110.8 55.1 -65.2 -36.3 10.9 -0.2 8.7 37 1016 A C H X S+ 0 0 12 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.956 107.5 49.2 -59.8 -49.9 7.9 -2.4 9.6 38 1017 A Q H X S+ 0 0 116 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.919 113.3 46.2 -57.5 -46.1 8.0 -4.1 6.2 39 1018 A E H X S+ 0 0 128 -4,-2.1 4,-2.2 1,-0.2 5,-0.3 0.916 113.1 49.2 -61.3 -45.1 11.8 -4.8 6.5 40 1019 A T H X S+ 0 0 7 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.827 106.8 55.9 -67.9 -32.7 11.5 -6.1 10.1 41 1020 A S H < S+ 0 0 9 -4,-2.4 -29,-2.5 -5,-0.2 -1,-0.2 0.892 109.9 47.5 -66.5 -36.1 8.6 -8.4 9.2 42 1021 A Q H < S+ 0 0 167 -4,-1.5 -2,-0.2 -31,-0.2 -1,-0.2 0.931 122.3 31.4 -69.5 -49.9 10.8 -10.0 6.5 43 1022 A T H < S- 0 0 73 -4,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.741 90.9-140.8 -80.2 -26.2 13.9 -10.5 8.7 44 1023 A G < + 0 0 0 -4,-2.3 43,-2.1 -5,-0.3 2,-0.7 0.597 62.0 127.0 69.1 12.6 12.1 -11.0 12.0 45 1024 A R B +j 87 0C 129 41,-0.2 2,-0.5 -5,-0.2 -1,-0.2 -0.905 29.7 169.4-109.3 109.5 14.8 -9.0 13.6 46 1025 A D + 0 0 5 41,-1.7 43,-0.1 -2,-0.7 44,-0.1 -0.949 11.2 172.9-123.3 107.6 13.6 -6.1 15.7 47 1026 A K + 0 0 152 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.391 39.9 122.9 -95.6 4.1 16.1 -4.3 17.9 48 1027 A N S S- 0 0 64 1,-0.1 2,-0.2 -33,-0.1 -2,-0.1 -0.322 70.9-103.2 -66.6 146.7 13.8 -1.5 19.0 49 1028 A Q - 0 0 155 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.489 33.8-147.6 -68.1 135.7 13.2 -1.0 22.7 50 1029 A V + 0 0 13 60,-0.5 2,-0.3 -2,-0.2 -32,-0.0 -0.887 21.8 170.5-106.0 138.2 9.9 -2.3 24.0 51 1030 A E + 0 0 89 -2,-0.4 61,-0.2 3,-0.1 3,-0.1 -0.985 34.0 18.5-140.3 153.0 8.0 -0.7 26.8 52 1031 A G B S-k 112 0D 18 59,-0.6 61,-1.9 -2,-0.3 3,-0.1 -0.082 77.0 -81.7 88.5-179.6 4.6 -0.9 28.4 53 1032 A E S S+ 0 0 47 -34,-0.3 15,-2.6 59,-0.2 2,-0.6 0.761 105.2 54.1 -97.4 -34.3 1.7 -3.4 28.5 54 1033 A V E -CE 19 67B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.939 67.1-169.4-116.1 116.6 -0.2 -2.7 25.3 55 1034 A Q E -CE 18 66B 1 11,-3.0 11,-2.3 -2,-0.6 2,-0.5 -0.747 20.5-134.7-102.9 147.7 1.6 -2.9 22.0 56 1035 A I E -CE 17 65B 14 -39,-2.4 -40,-2.9 -2,-0.3 -39,-1.4 -0.908 34.8-172.2 -95.1 128.4 0.4 -1.8 18.5 57 1036 A V E -CE 15 64B 0 7,-2.6 7,-2.5 -2,-0.5 2,-0.3 -0.886 10.0-168.8-126.5 155.0 1.4 -4.6 16.1 58 1037 A S E -CE 14 63B 9 -44,-2.4 -44,-2.6 -2,-0.3 5,-0.2 -0.984 12.0-167.5-142.4 150.8 1.3 -5.0 12.3 59 1038 A T - 0 0 8 3,-2.8 -46,-0.1 -2,-0.3 -21,-0.1 -0.561 55.5 -84.7-111.3-171.8 1.7 -7.6 9.6 60 1039 A A S S+ 0 0 92 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.768 128.6 24.4 -63.9 -22.8 2.0 -6.7 5.9 61 1040 A T S S+ 0 0 112 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.585 121.2 38.5-122.2 -15.4 -1.7 -6.5 5.6 62 1041 A Q - 0 0 88 17,-0.1 -3,-2.8 18,-0.0 2,-0.4 -0.939 50.6-156.3-142.3 157.2 -3.2 -5.7 9.0 63 1042 A T E +E 58 0B 56 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.996 30.8 134.5-135.2 141.9 -2.7 -3.7 12.2 64 1043 A F E -E 57 0B 7 -7,-2.5 -7,-2.6 -2,-0.4 2,-0.3 -0.772 45.5 -80.5-162.1-164.6 -4.1 -4.5 15.6 65 1044 A L E -E 56 0B 0 95,-2.5 11,-0.4 -9,-0.2 2,-0.3 -0.795 22.6-162.0-120.0 160.0 -3.1 -4.6 19.3 66 1045 A A E -E 55 0B 0 -11,-2.3 -11,-3.0 -2,-0.3 2,-0.4 -0.987 10.3-156.2-140.3 143.3 -1.3 -7.1 21.6 67 1046 A T E -EF 54 74B 0 7,-2.2 7,-2.8 -2,-0.3 2,-0.5 -0.976 11.9-134.8-127.8 130.1 -1.4 -7.1 25.5 68 1047 A S E + F 0 73B 0 -15,-2.6 47,-2.9 -2,-0.4 2,-0.3 -0.739 31.5 163.3 -87.0 127.1 1.0 -8.6 28.0 69 1048 A I E > -gF 115 72B 2 3,-2.3 3,-1.2 -2,-0.5 47,-0.2 -0.979 69.1 -7.4-141.8 127.3 -0.5 -10.6 30.8 70 1049 A N T 3 S- 0 0 73 45,-1.4 3,-0.1 -2,-0.3 46,-0.1 0.834 130.0 -52.7 54.3 37.8 1.5 -13.0 33.1 71 1050 A G T 3 S+ 0 0 41 1,-0.2 37,-2.3 44,-0.2 2,-0.4 0.628 116.6 106.7 79.1 17.2 4.6 -12.7 31.0 72 1051 A V E < -FH 69 107B 4 -3,-1.2 -3,-2.3 35,-0.3 2,-0.7 -0.988 65.1-137.4-128.0 132.5 2.9 -13.5 27.6 73 1052 A L E -FH 68 106B 0 33,-3.0 33,-2.2 -2,-0.4 2,-0.3 -0.853 33.3-164.3 -89.6 109.8 2.2 -11.1 24.8 74 1053 A W E +FH 67 105B 0 -7,-2.8 -7,-2.2 -2,-0.7 2,-0.3 -0.760 19.1 149.8 -99.7 146.3 -1.4 -12.0 23.7 75 1054 A T E - 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