==== 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 3RC4 . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR K.P.ROMANO,C.A.SCHIFFER . 205 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9963.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 68.8 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 . 73 35.6 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 . 17 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 8.8 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 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 5 2 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 1 982 A H > 0 0 111 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 -41.5 6.1 -23.8 -7.5 2 983 A M G > + 0 0 153 1,-0.2 3,-1.6 2,-0.2 0, 0.0 0.903 360.0 57.6 -62.2 -48.2 8.3 -24.8 -4.4 3 984 A A G 3 S+ 0 0 113 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.805 113.2 40.7 -53.1 -34.4 11.3 -22.6 -5.3 4 985 A S G < S+ 0 0 97 -3,-0.5 -1,-0.3 2,-0.0 -2,-0.2 0.362 81.1 133.2 -99.9 3.8 9.1 -19.4 -5.3 5 986 A M < - 0 0 127 -3,-1.6 2,-0.1 -4,-0.4 -3,-0.0 -0.365 48.1-140.7 -59.9 126.0 6.9 -20.2 -2.2 6 987 A K - 0 0 201 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.406 3.9-135.6 -84.9 162.0 6.7 -17.2 0.0 7 988 A K - 0 0 92 -2,-0.1 2,-0.2 33,-0.0 -1,-0.0 -0.907 22.9-113.3-111.8 145.8 6.7 -17.1 3.8 8 989 A K - 0 0 166 -2,-0.4 2,-0.0 1,-0.1 49,-0.0 -0.496 39.7-116.3 -69.4 147.5 4.4 -15.0 6.0 9 990 A G - 0 0 24 -2,-0.2 2,-0.2 1,-0.1 31,-0.2 -0.205 28.7 -94.6 -75.7 173.5 6.2 -12.3 7.8 10 991 A S - 0 0 6 29,-2.4 73,-0.3 28,-0.2 2,-0.2 -0.581 40.8-102.4 -80.2 150.3 6.6 -11.9 11.5 11 992 A V B -a 83 0A 0 71,-2.9 73,-2.8 -2,-0.2 2,-0.4 -0.557 44.4-150.0 -61.0 140.5 4.2 -9.8 13.6 12 993 A V E -C 56 0B 0 44,-2.3 44,-2.4 -2,-0.2 2,-0.5 -0.978 13.5-128.3-127.1 129.2 6.1 -6.5 14.3 13 994 A I E +C 55 0B 9 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.680 32.8 169.3 -71.1 122.2 5.8 -4.2 17.2 14 995 A V E - 0 0 12 40,-3.0 15,-2.6 -2,-0.5 16,-1.6 0.413 58.9 -30.2-117.0 -4.3 5.2 -0.7 15.7 15 996 A G E -CD 54 28B 0 39,-1.4 39,-2.5 13,-0.3 2,-0.3 -0.973 57.9-117.0 178.2-166.0 4.3 1.3 18.8 16 997 A R E -CD 53 27B 22 11,-2.2 11,-2.6 37,-0.3 2,-0.7 -0.981 20.6-116.6-151.0 162.2 2.6 1.2 22.2 17 998 A I E -CD 52 26B 1 35,-2.4 2,-0.6 -2,-0.3 35,-0.6 -0.930 37.8-140.6-100.9 110.6 -0.2 2.6 24.2 18 999 A N E + D 0 25B 17 7,-3.2 7,-1.5 -2,-0.7 3,-0.1 -0.658 38.3 157.2 -79.6 116.4 1.5 4.6 26.9 19 1000 A L + 0 0 48 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.105 43.7 105.6-119.3 15.6 -0.4 4.1 30.2 20 1001 A S S S+ 0 0 104 3,-0.1 2,-0.1 2,-0.0 -1,-0.1 0.649 82.1 23.2 -77.7 -17.2 2.6 5.0 32.4 21 1002 A G S S- 0 0 47 2,-0.4 3,-0.0 -3,-0.1 0, 0.0 -0.235 104.4 -61.0-126.0-151.1 1.4 8.5 33.4 22 1003 A D S S+ 0 0 160 -2,-0.1 2,-0.4 1,-0.1 -3,-0.0 0.657 114.5 48.3 -72.5 -23.6 -1.6 10.8 33.8 23 1004 A T S S- 0 0 79 2,-0.0 -2,-0.4 0, 0.0 2,-0.4 -0.978 75.5-136.3-130.7 130.7 -2.6 10.7 30.1 24 1005 A A + 0 0 31 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.734 37.0 161.4 -84.2 135.2 -3.0 7.6 27.8 25 1006 A Y E -D 18 0B 108 -7,-1.5 -7,-3.2 -2,-0.4 2,-0.3 -0.986 37.9-117.1-155.8 148.3 -1.5 8.1 24.4 26 1007 A A E -D 17 0B 49 -2,-0.3 2,-0.4 103,-0.3 -9,-0.2 -0.659 26.6-167.6 -82.7 136.6 -0.3 6.1 21.4 27 1008 A Q E -D 16 0B 53 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.4 -0.996 12.1-144.4-121.2 135.0 3.3 6.3 20.4 28 1009 A Q E +D 15 0B 152 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.841 19.4 174.5 -95.8 135.1 4.7 5.0 17.1 29 1010 A T + 0 0 54 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.531 67.8 33.6-114.5 -11.6 8.1 3.4 17.3 30 1011 A R S S- 0 0 48 -16,-1.6 -1,-0.3 16,-0.0 2,-0.1 -0.979 70.1-142.7-146.8 133.2 8.5 2.1 13.7 31 1012 A G > - 0 0 34 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.272 41.0 -87.0 -85.3 178.3 7.2 3.5 10.4 32 1013 A E H > S+ 0 0 87 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.834 122.5 48.7 -61.2 -42.7 6.0 1.5 7.4 33 1014 A E H > S+ 0 0 83 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.940 114.6 45.5 -65.1 -46.0 9.3 0.7 5.6 34 1015 A G H > S+ 0 0 23 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.865 112.4 52.8 -63.5 -38.3 11.0 -0.4 8.8 35 1016 A C H X S+ 0 0 16 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.943 109.2 48.4 -60.2 -46.8 7.9 -2.5 9.7 36 1017 A Q H X S+ 0 0 65 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.942 114.6 45.4 -63.3 -45.5 8.0 -4.2 6.3 37 1018 A E H X S+ 0 0 58 -4,-2.6 4,-2.3 1,-0.2 5,-0.3 0.932 113.8 48.9 -59.7 -47.9 11.8 -5.0 6.6 38 1019 A T H X S+ 0 0 7 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.829 106.5 56.7 -64.0 -34.6 11.4 -6.2 10.2 39 1020 A S H < S+ 0 0 18 -4,-2.4 -29,-2.4 -5,-0.2 -1,-0.2 0.890 109.6 47.2 -63.4 -38.2 8.5 -8.4 9.2 40 1021 A Q H < S+ 0 0 85 -4,-1.5 -2,-0.2 -31,-0.2 -1,-0.2 0.929 121.6 32.4 -69.5 -49.7 10.7 -10.1 6.6 41 1022 A T H < S- 0 0 87 -4,-2.3 -2,-0.2 2,-0.2 -3,-0.2 0.808 89.4-141.1 -78.1 -30.8 13.8 -10.7 8.8 42 1023 A G < + 0 0 0 -4,-2.6 43,-2.1 -5,-0.3 2,-0.7 0.549 63.1 126.6 74.2 7.6 12.0 -11.2 12.1 43 1024 A R B +j 85 0C 143 41,-0.2 2,-0.5 -5,-0.2 -1,-0.2 -0.880 30.9 169.9-105.6 111.8 14.8 -9.2 13.7 44 1025 A D + 0 0 5 41,-1.6 44,-0.1 -2,-0.7 43,-0.1 -0.940 11.6 176.5-124.4 105.3 13.7 -6.2 15.7 45 1026 A K + 0 0 84 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.434 41.9 121.8 -87.4 -0.3 16.4 -4.5 17.8 46 1027 A N S S- 0 0 57 1,-0.1 2,-0.4 -33,-0.1 -2,-0.1 -0.300 70.6-110.4 -62.1 146.4 14.0 -1.7 19.1 47 1028 A Q - 0 0 79 62,-0.0 2,-0.3 39,-0.0 62,-0.1 -0.625 31.8-141.7 -75.8 131.3 13.7 -1.5 22.9 48 1029 A V + 0 0 19 60,-0.6 2,-0.3 -2,-0.4 -32,-0.0 -0.740 24.2 173.6 -94.7 143.5 10.2 -2.5 24.1 49 1030 A E + 0 0 111 -2,-0.3 61,-0.2 3,-0.1 3,-0.1 -0.986 34.2 22.2-142.0 151.0 8.5 -0.7 26.9 50 1031 A G B S-k 110 0D 18 59,-0.6 61,-1.5 -2,-0.3 3,-0.1 -0.041 76.4 -84.9 93.0 174.9 5.0 -0.9 28.4 51 1032 A E S S+ 0 0 47 -34,-0.3 15,-2.8 59,-0.2 2,-0.5 0.749 105.5 53.3 -93.3 -32.8 2.1 -3.3 28.8 52 1033 A V E -CE 17 65B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.953 67.3-168.1-118.3 116.2 0.2 -2.7 25.5 53 1034 A Q E -CE 16 64B 1 11,-3.0 11,-2.4 -2,-0.5 2,-0.5 -0.730 19.9-134.3 -98.4 147.7 2.0 -2.9 22.2 54 1035 A I E -CE 15 63B 11 -39,-2.5 -40,-3.0 -2,-0.3 -39,-1.4 -0.920 35.0-171.5 -96.5 125.2 0.7 -1.8 18.8 55 1036 A V E -CE 13 62B 0 7,-2.8 7,-2.7 -2,-0.5 2,-0.4 -0.891 9.9-163.1-125.4 151.7 1.4 -4.6 16.4 56 1037 A S E -CE 12 61B 9 -44,-2.4 -44,-2.3 -2,-0.3 5,-0.2 -0.989 12.4-172.6-135.7 145.8 1.3 -5.1 12.6 57 1038 A T - 0 0 10 3,-2.7 -46,-0.1 -2,-0.4 -47,-0.1 -0.528 57.4 -85.4-105.4-172.7 1.2 -7.7 9.9 58 1039 A A S S+ 0 0 98 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.793 128.2 26.1 -63.3 -25.8 1.4 -6.9 6.2 59 1040 A T S S+ 0 0 114 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.592 120.0 39.1-116.2 -16.4 -2.4 -6.4 6.2 60 1041 A Q - 0 0 68 17,-0.1 -3,-2.7 96,-0.0 2,-0.4 -0.978 50.7-154.8-142.4 149.0 -3.6 -5.4 9.7 61 1042 A T E +E 56 0B 43 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.997 35.5 139.3-122.8 130.7 -2.6 -3.3 12.7 62 1043 A F E -E 55 0B 0 -7,-2.7 -7,-2.8 -2,-0.4 2,-0.3 -0.662 43.4 -84.2-149.9-163.5 -3.9 -4.3 16.1 63 1044 A L E -E 54 0B 0 95,-2.6 11,-0.4 -9,-0.2 2,-0.3 -0.783 21.2-164.1-119.5 162.0 -2.9 -4.5 19.7 64 1045 A A E -E 53 0B 0 -11,-2.4 -11,-3.0 -2,-0.3 2,-0.4 -0.989 11.5-156.4-144.6 142.8 -1.1 -7.0 22.0 65 1046 A T E -EF 52 72B 0 7,-2.3 7,-2.9 -2,-0.3 2,-0.5 -0.973 12.6-133.0-128.7 131.8 -1.0 -7.0 25.8 66 1047 A S E + F 0 71B 1 -15,-2.8 47,-2.9 -2,-0.4 2,-0.4 -0.728 31.2 165.3 -85.9 124.4 1.4 -8.4 28.3 67 1048 A I E > -gF 113 70B 0 3,-2.6 3,-1.1 -2,-0.5 47,-0.2 -0.985 69.6 -11.4-139.5 125.8 -0.1 -10.4 31.2 68 1049 A N T 3 S- 0 0 81 45,-1.6 3,-0.1 -2,-0.4 46,-0.1 0.834 129.5 -51.4 52.5 39.9 2.0 -12.7 33.4 69 1050 A G T 3 S+ 0 0 39 1,-0.2 37,-2.5 44,-0.2 2,-0.4 0.628 116.8 106.9 77.8 15.6 5.0 -12.6 31.2 70 1051 A V E < -FH 67 105B 6 -3,-1.1 -3,-2.6 35,-0.3 2,-0.7 -0.990 64.8-138.5-123.3 134.6 3.2 -13.5 28.0 71 1052 A L E -FH 66 104B 0 33,-3.1 33,-2.1 -2,-0.4 2,-0.3 -0.856 32.8-162.6 -91.4 109.9 2.4 -11.0 25.1 72 1053 A W E +FH 65 103B 0 -7,-2.9 -7,-2.3 -2,-0.7 2,-0.3 -0.732 20.3 150.4 -99.2 143.4 -1.2 -11.9 24.1 73 1054 A T E - 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