==== 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 3SU5 . 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) . 9796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 67.8 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 . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 8.9 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 0 148 0, 0.0 2,-1.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -11.6 4.1 -27.1 -6.8 2 982 A H >> + 0 0 150 1,-0.2 3,-1.0 2,-0.1 4,-0.5 -0.687 360.0 179.1 -90.7 85.8 7.1 -24.9 -7.5 3 983 A M G >4 + 0 0 142 -2,-1.4 3,-1.2 1,-0.3 -1,-0.2 0.850 68.4 58.6 -64.9 -41.3 8.8 -25.4 -4.1 4 984 A A G 34 S+ 0 0 114 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.758 110.2 44.2 -62.8 -25.6 12.0 -23.3 -4.5 5 985 A S G <4 S+ 0 0 89 -3,-1.0 -1,-0.3 2,-0.0 -2,-0.2 0.452 80.8 124.4 -99.3 -1.5 9.9 -20.1 -5.1 6 986 A M << - 0 0 131 -3,-1.2 2,-0.1 -4,-0.5 -3,-0.0 -0.400 55.3-137.4 -60.4 129.0 7.3 -20.6 -2.4 7 987 A K - 0 0 205 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.351 3.8-132.0 -84.3 164.9 7.3 -17.6 -0.1 8 988 A K - 0 0 96 -2,-0.1 2,-0.1 33,-0.0 -1,-0.0 -0.925 25.0-113.7-112.5 144.7 7.2 -17.4 3.7 9 989 A K - 0 0 163 -2,-0.4 74,-0.2 1,-0.1 2,-0.0 -0.482 37.7-116.8 -71.0 147.1 4.8 -15.1 5.6 10 990 A G - 0 0 23 -2,-0.1 31,-0.2 1,-0.1 2,-0.2 -0.158 31.3 -91.8 -75.2 177.5 6.6 -12.4 7.5 11 991 A S - 0 0 4 29,-2.4 73,-0.3 28,-0.2 2,-0.2 -0.547 37.4-101.9 -85.6 153.5 6.6 -11.8 11.3 12 992 A V B -a 84 0A 0 71,-2.8 73,-2.7 -2,-0.2 2,-0.4 -0.575 44.3-153.0 -63.2 137.9 4.2 -9.7 13.3 13 993 A V E -C 57 0B 0 44,-2.5 44,-2.3 -2,-0.2 2,-0.5 -0.983 14.6-127.6-124.1 133.8 6.1 -6.5 14.1 14 994 A I E +C 56 0B 7 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.686 32.7 169.2 -75.0 123.2 5.6 -4.1 17.1 15 995 A V E - 0 0 13 40,-3.0 15,-2.6 -2,-0.5 16,-1.7 0.400 58.5 -28.5-117.1 -5.5 5.1 -0.7 15.6 16 996 A G E -CD 55 29B 1 39,-1.4 39,-2.5 13,-0.3 2,-0.3 -0.974 57.5-120.6 179.3-166.4 4.0 1.3 18.6 17 997 A R E -CD 54 28B 22 11,-2.4 11,-2.7 37,-0.3 2,-0.7 -0.980 20.9-114.9-153.2 161.7 2.3 1.2 22.0 18 998 A I E -CD 53 27B 1 35,-2.4 2,-0.6 -2,-0.3 35,-0.6 -0.936 36.7-141.3 -99.3 115.8 -0.6 2.6 23.9 19 999 A N E + D 0 26B 19 7,-3.1 7,-1.5 -2,-0.7 3,-0.1 -0.697 37.0 157.3 -83.4 116.8 1.0 4.6 26.7 20 1000 A L + 0 0 50 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.090 45.8 101.1-119.5 17.3 -1.0 4.2 30.0 21 1001 A S S S+ 0 0 104 3,-0.1 4,-0.1 2,-0.0 -1,-0.1 0.737 81.1 37.3 -80.2 -23.9 1.9 5.1 32.3 22 1002 A G S S- 0 0 55 2,-0.5 3,-0.0 -3,-0.1 0, 0.0 -0.026 105.3 -75.3-107.9-152.8 0.8 8.7 33.1 23 1003 A D S S+ 0 0 110 1,-0.1 2,-0.4 -2,-0.1 -3,-0.0 0.555 113.9 56.7 -83.9 -11.1 -2.4 10.7 33.6 24 1004 A T S S- 0 0 100 2,-0.0 -2,-0.5 0, 0.0 2,-0.4 -0.979 74.7-140.3-129.7 129.8 -3.1 10.6 29.9 25 1005 A A + 0 0 34 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.759 35.9 158.9 -87.1 132.3 -3.5 7.6 27.6 26 1006 A Y E -D 19 0B 110 -7,-1.5 -7,-3.1 -2,-0.4 2,-0.3 -0.989 38.7-115.2-153.7 149.1 -2.0 8.2 24.1 27 1007 A A E -D 18 0B 48 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.639 27.0-167.3 -81.4 141.4 -0.7 6.2 21.2 28 1008 A Q E -D 17 0B 53 -11,-2.7 -11,-2.4 -2,-0.3 2,-0.4 -0.999 12.0-144.7-126.9 135.2 3.0 6.3 20.3 29 1009 A Q E +D 16 0B 152 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.827 18.6 175.2 -97.4 135.8 4.5 5.0 17.1 30 1010 A T + 0 0 45 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.522 67.8 33.1-114.8 -13.3 7.9 3.5 17.4 31 1011 A R S S- 0 0 45 -16,-1.7 -1,-0.3 16,-0.0 2,-0.1 -0.986 71.3-139.0-147.2 134.6 8.5 2.3 13.8 32 1012 A G > - 0 0 33 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 -0.256 38.1 -90.2 -84.5 178.4 7.3 3.6 10.4 33 1013 A E H > S+ 0 0 88 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.852 121.4 47.7 -63.2 -43.4 6.0 1.7 7.4 34 1014 A E H > S+ 0 0 83 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.920 115.1 46.4 -65.6 -43.4 9.3 1.0 5.6 35 1015 A G H > S+ 0 0 24 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.872 111.6 52.4 -64.9 -38.2 11.0 -0.2 8.8 36 1016 A C H X S+ 0 0 13 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.937 108.8 49.2 -62.3 -48.7 8.0 -2.4 9.6 37 1017 A Q H X S+ 0 0 65 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.929 114.2 45.9 -57.4 -46.8 8.1 -4.0 6.2 38 1018 A E H X S+ 0 0 56 -4,-2.3 4,-2.2 1,-0.2 6,-0.2 0.899 112.8 49.7 -61.1 -43.1 11.8 -4.8 6.5 39 1019 A T H X S+ 0 0 7 -4,-2.4 4,-2.3 1,-0.2 5,-0.3 0.825 106.4 55.6 -70.2 -32.5 11.5 -6.1 10.1 40 1020 A S H < S+ 0 0 11 -4,-2.3 -29,-2.4 2,-0.2 -1,-0.2 0.878 109.8 47.5 -66.1 -36.6 8.6 -8.4 9.1 41 1021 A Q H < S+ 0 0 86 -4,-1.4 -2,-0.2 -31,-0.2 -1,-0.2 0.935 122.1 32.0 -70.2 -48.9 10.8 -10.0 6.5 42 1022 A T H < S- 0 0 88 -4,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.753 90.1-140.9 -79.3 -27.1 13.9 -10.5 8.7 43 1023 A G < + 0 0 0 -4,-2.3 43,-2.2 -5,-0.2 2,-0.7 0.590 62.5 127.0 69.7 10.6 12.1 -11.1 12.0 44 1024 A R B +j 86 0C 46 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.888 29.9 169.0-107.4 106.5 14.9 -9.0 13.6 45 1025 A D + 0 0 5 41,-1.4 43,-0.1 -2,-0.7 44,-0.1 -0.937 11.2 171.1-120.1 108.2 13.6 -6.1 15.7 46 1026 A K + 0 0 164 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.349 38.7 122.9 -98.4 8.5 16.1 -4.4 17.9 47 1027 A N S S- 0 0 62 1,-0.1 2,-0.2 -33,-0.1 -2,-0.1 -0.365 71.8-102.1 -67.9 147.4 13.8 -1.5 19.0 48 1028 A Q - 0 0 142 -18,-0.1 2,-0.4 -2,-0.0 -1,-0.1 -0.509 35.2-148.8 -69.0 133.0 13.2 -0.9 22.7 49 1029 A V + 0 0 12 60,-0.6 2,-0.3 -2,-0.2 -32,-0.0 -0.876 21.3 170.8-103.2 139.2 9.8 -2.3 23.8 50 1030 A E + 0 0 85 -2,-0.4 61,-0.2 3,-0.1 3,-0.0 -0.976 33.6 19.9-140.6 155.5 7.9 -0.7 26.7 51 1031 A G B S-k 111 0D 19 59,-0.6 61,-1.7 -2,-0.3 3,-0.1 -0.041 76.8 -83.1 85.8-179.4 4.5 -0.9 28.2 52 1032 A E S S+ 0 0 48 -34,-0.3 15,-2.6 59,-0.2 2,-0.6 0.764 105.0 55.1 -99.3 -35.0 1.6 -3.4 28.4 53 1033 A V E -CE 18 66B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.929 67.9-168.5-114.5 114.5 -0.3 -2.7 25.2 54 1034 A Q E -CE 17 65B 1 11,-3.1 11,-2.2 -2,-0.6 2,-0.5 -0.725 20.0-134.8 -99.7 146.9 1.6 -2.9 21.9 55 1035 A I E -CE 16 64B 13 -39,-2.5 -40,-3.0 -2,-0.3 -39,-1.4 -0.923 35.2-172.9 -96.6 127.2 0.4 -1.8 18.4 56 1036 A V E -CE 14 63B 0 7,-2.6 7,-2.6 -2,-0.5 2,-0.3 -0.878 10.2-169.5-125.7 154.2 1.4 -4.6 16.0 57 1037 A S E -CE 13 62B 10 -44,-2.3 -44,-2.5 -2,-0.3 5,-0.2 -0.991 12.8-166.5-142.6 149.8 1.3 -5.0 12.3 58 1038 A T - 0 0 9 3,-2.8 -46,-0.1 -2,-0.3 -47,-0.1 -0.509 55.6 -84.6-108.0-170.2 1.7 -7.6 9.5 59 1039 A A S S+ 0 0 97 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.779 128.5 24.7 -64.4 -23.7 2.1 -6.7 5.8 60 1040 A T S S+ 0 0 111 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 0.580 121.2 37.6-121.8 -14.2 -1.7 -6.5 5.5 61 1041 A Q - 0 0 86 17,-0.1 -3,-2.8 18,-0.0 2,-0.4 -0.946 51.3-155.4-142.4 157.2 -3.2 -5.7 8.9 62 1042 A T E +E 57 0B 56 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.995 30.9 134.6-134.8 143.0 -2.6 -3.7 12.1 63 1043 A F E -E 56 0B 7 -7,-2.6 -7,-2.6 -2,-0.4 2,-0.3 -0.777 45.5 -80.1-162.0-162.8 -4.1 -4.4 15.5 64 1044 A L E -E 55 0B 0 95,-2.4 11,-0.4 -9,-0.2 2,-0.3 -0.788 22.5-162.2-122.1 159.2 -3.1 -4.6 19.2 65 1045 A A E -E 54 0B 0 -11,-2.2 -11,-3.1 -2,-0.3 2,-0.4 -0.985 10.8-155.3-140.9 143.7 -1.3 -7.1 21.5 66 1046 A T E -EF 53 73B 0 7,-2.4 7,-3.0 -2,-0.3 2,-0.5 -0.977 11.4-135.7-129.6 128.9 -1.4 -7.2 25.3 67 1047 A S E + F 0 72B 0 -15,-2.6 47,-2.8 -2,-0.4 2,-0.3 -0.746 31.7 162.9 -86.1 126.3 1.0 -8.6 27.8 68 1048 A I E > -gF 114 71B 0 3,-2.4 3,-1.3 -2,-0.5 47,-0.2 -0.981 69.3 -6.9-141.9 128.2 -0.5 -10.6 30.7 69 1049 A N T 3 S- 0 0 72 45,-1.4 3,-0.1 -2,-0.3 46,-0.1 0.836 130.2 -53.1 53.0 39.4 1.4 -13.0 32.9 70 1050 A G T 3 S+ 0 0 41 1,-0.2 37,-2.4 44,-0.2 2,-0.4 0.613 116.8 106.8 76.5 16.7 4.6 -12.7 30.8 71 1051 A V E < -FH 68 106B 4 -3,-1.3 -3,-2.4 35,-0.3 2,-0.7 -0.990 65.1-138.4-127.2 130.7 2.9 -13.6 27.5 72 1052 A L E -FH 67 105B 0 33,-3.0 33,-2.1 -2,-0.4 2,-0.3 -0.838 32.8-164.1 -88.0 112.2 2.1 -11.1 24.7 73 1053 A W E +FH 66 104B 0 -7,-3.0 -7,-2.4 -2,-0.7 2,-0.3 -0.749 18.9 151.5-101.7 147.0 -1.4 -12.1 23.6 74 1054 A T E - 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