==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN, HYDROLASE 30-MAR-11 3RC6 . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 202 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 68.3 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 . 69 34.2 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 . 1 0.5 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 8.4 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 . 17 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 4 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 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 0 135 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.0 2.4 -30.7 -8.0 2 981 A S - 0 0 82 5,-0.0 2,-1.3 0, 0.0 3,-0.1 -0.982 360.0 -92.8-163.2 166.3 3.8 -27.2 -7.6 3 982 A H > - 0 0 125 -2,-0.3 3,-1.2 1,-0.2 4,-0.2 -0.728 42.9-175.0 -85.1 91.5 6.8 -24.9 -8.3 4 983 A M G > S+ 0 0 136 -2,-1.3 3,-1.2 1,-0.3 -1,-0.2 0.791 72.5 64.7 -65.9 -30.8 8.6 -25.5 -5.1 5 984 A A G 3 S+ 0 0 98 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.750 103.8 48.0 -63.9 -24.6 11.4 -23.0 -5.6 6 985 A S G < S+ 0 0 79 -3,-1.2 -1,-0.2 2,-0.0 2,-0.2 0.368 77.8 129.4-100.3 3.3 9.0 -20.1 -5.6 7 986 A M < - 0 0 126 -3,-1.2 2,-0.1 -4,-0.2 -3,-0.0 -0.435 44.4-154.5 -65.7 126.9 7.0 -21.1 -2.4 8 987 A K - 0 0 94 -2,-0.2 2,-0.4 0, 0.0 -1,-0.1 -0.435 5.8-138.5 -97.7 169.5 6.8 -18.1 -0.0 9 988 A K - 0 0 84 -2,-0.1 2,-0.1 33,-0.0 0, 0.0 -0.956 25.8-109.0-125.1 146.9 6.4 -17.9 3.7 10 989 A K - 0 0 166 -2,-0.4 2,-0.0 1,-0.1 49,-0.0 -0.415 41.2-114.3 -67.8 151.4 4.2 -15.4 5.7 11 990 A G - 0 0 14 1,-0.1 31,-0.2 -2,-0.1 2,-0.2 -0.175 32.2 -90.5 -77.0 176.4 6.1 -12.8 7.5 12 991 A S - 0 0 5 29,-2.5 73,-0.2 28,-0.2 2,-0.2 -0.524 39.9-100.7 -80.8 155.3 6.4 -12.3 11.3 13 992 A V B -a 85 0A 0 71,-2.9 73,-2.8 -2,-0.2 2,-0.4 -0.567 44.8-152.9 -64.5 138.7 4.1 -10.1 13.4 14 993 A V E -C 58 0B 0 44,-2.3 44,-2.3 -2,-0.2 2,-0.5 -0.984 14.4-128.4-125.1 130.7 6.0 -6.9 14.1 15 994 A I E +C 57 0B 8 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.676 32.0 169.9 -72.2 122.2 5.6 -4.5 17.0 16 995 A V E - 0 0 13 40,-2.9 15,-2.6 -2,-0.5 16,-1.6 0.397 59.4 -28.0-116.1 -1.2 5.1 -1.1 15.5 17 996 A G E -CD 56 30B 0 39,-1.3 39,-2.5 13,-0.3 2,-0.3 -0.973 57.8-118.8 175.5-169.5 4.2 0.9 18.6 18 997 A R E -CD 55 29B 18 11,-2.2 11,-2.7 37,-0.3 2,-0.7 -0.976 19.3-118.6-151.8 159.6 2.6 0.8 22.0 19 998 A I E -CD 54 28B 0 35,-2.4 35,-0.6 -2,-0.3 2,-0.5 -0.943 33.5-141.6-103.3 115.1 -0.2 2.3 24.0 20 999 A N E + D 0 27B 27 7,-3.1 7,-1.4 -2,-0.7 32,-0.0 -0.662 36.6 156.6 -80.7 121.9 1.3 4.2 26.9 21 1000 A L + 0 0 42 -2,-0.5 -1,-0.1 5,-0.2 5,-0.1 0.214 43.2 102.9-123.3 9.1 -0.7 3.9 30.1 22 1001 A S S S+ 0 0 78 3,-0.1 4,-0.1 2,-0.1 -2,-0.0 0.804 80.3 36.6 -74.4 -34.5 2.0 4.7 32.6 23 1002 A G S S- 0 0 52 2,-0.5 3,-0.0 1,-0.0 0, 0.0 0.044 108.2 -78.4 -94.6-153.9 1.0 8.2 33.5 24 1003 A D S S+ 0 0 113 1,-0.1 2,-0.4 2,-0.0 -2,-0.1 0.408 113.8 67.4 -87.1 -0.3 -2.4 9.9 34.0 25 1004 A T S S- 0 0 100 2,-0.0 -2,-0.5 0, 0.0 2,-0.4 -0.984 70.3-149.4-128.9 125.3 -2.7 10.1 30.1 26 1005 A A + 0 0 33 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.770 29.1 160.1 -89.3 133.3 -3.1 7.3 27.6 27 1006 A Y E -D 20 0B 120 -7,-1.4 -7,-3.1 -2,-0.4 2,-0.3 -0.989 38.1-116.7-153.3 150.0 -1.6 7.8 24.2 28 1007 A A E -D 19 0B 48 103,-0.3 2,-0.4 -2,-0.3 -9,-0.2 -0.688 26.8-166.0 -85.0 137.1 -0.4 5.8 21.2 29 1008 A Q E -D 18 0B 66 -11,-2.7 -11,-2.2 -2,-0.3 2,-0.4 -0.996 11.2-144.7-124.5 127.0 3.2 6.0 20.3 30 1009 A Q E +D 17 0B 147 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.770 19.8 174.2 -87.8 135.4 4.6 4.7 16.9 31 1010 A T + 0 0 41 -15,-2.6 2,-0.3 -2,-0.4 -14,-0.2 0.505 67.5 32.1-117.3 -9.2 8.0 3.1 17.1 32 1011 A R S S- 0 0 50 -16,-1.6 -1,-0.3 16,-0.0 2,-0.1 -0.976 70.9-140.0-149.2 132.3 8.4 1.8 13.5 33 1012 A G > - 0 0 35 -2,-0.3 4,-2.3 -3,-0.1 5,-0.2 -0.239 39.6 -88.9 -82.8-179.4 7.0 3.1 10.1 34 1013 A E H > S+ 0 0 173 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.848 122.0 49.0 -64.1 -40.1 5.6 1.1 7.2 35 1014 A E H > S+ 0 0 179 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 114.5 45.4 -67.0 -47.5 8.9 0.4 5.3 36 1015 A G H > S+ 0 0 23 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.870 110.8 55.0 -63.4 -37.3 10.7 -0.7 8.5 37 1016 A C H X S+ 0 0 14 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.945 108.2 48.0 -59.5 -48.3 7.7 -2.8 9.4 38 1017 A Q H X S+ 0 0 141 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.926 113.8 46.4 -60.6 -45.2 7.8 -4.6 6.1 39 1018 A E H X S+ 0 0 57 -4,-2.2 4,-2.4 1,-0.2 5,-0.3 0.940 113.7 48.8 -61.3 -46.7 11.5 -5.3 6.3 40 1019 A T H X S+ 0 0 7 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.824 106.6 56.7 -64.8 -34.4 11.2 -6.5 9.9 41 1020 A S H < S+ 0 0 8 -4,-2.4 -29,-2.5 -5,-0.2 -1,-0.2 0.877 110.5 45.1 -63.6 -37.2 8.3 -8.8 9.0 42 1021 A Q H < S+ 0 0 130 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.926 122.0 34.2 -75.0 -44.7 10.5 -10.5 6.4 43 1022 A T H < S- 0 0 88 -4,-2.4 -2,-0.2 2,-0.1 -3,-0.2 0.795 90.1-142.7 -78.0 -30.4 13.7 -10.9 8.5 44 1023 A G < + 0 0 0 -4,-2.4 43,-2.0 -5,-0.3 2,-0.7 0.588 61.5 126.4 72.5 11.6 11.9 -11.5 11.8 45 1024 A R B +j 87 0C 43 41,-0.2 2,-0.5 -5,-0.2 -1,-0.2 -0.894 30.5 169.5-109.7 111.2 14.7 -9.4 13.4 46 1025 A D + 0 0 5 41,-1.7 43,-0.1 -2,-0.7 44,-0.1 -0.937 11.6 174.4-125.5 107.3 13.6 -6.5 15.5 47 1026 A K + 0 0 160 -2,-0.5 -1,-0.1 40,-0.1 3,-0.1 0.416 40.4 123.0 -92.2 0.5 16.2 -4.8 17.5 48 1027 A N S S- 0 0 59 1,-0.1 2,-0.2 -33,-0.1 -2,-0.1 -0.298 70.4-106.2 -62.5 146.6 13.9 -1.9 18.7 49 1028 A Q - 0 0 75 -18,-0.1 2,-0.4 62,-0.0 -1,-0.1 -0.494 33.4-145.5 -67.8 137.9 13.5 -1.5 22.5 50 1029 A V + 0 0 17 60,-0.5 2,-0.3 -2,-0.2 -32,-0.0 -0.900 22.8 170.4-106.7 139.8 10.1 -2.7 23.8 51 1030 A E + 0 0 101 -2,-0.4 61,-0.2 3,-0.1 3,-0.0 -0.971 33.5 22.2-139.1 157.1 8.3 -1.0 26.6 52 1031 A G B S-k 112 0D 6 59,-0.6 61,-1.8 -2,-0.3 -32,-0.1 -0.049 76.6 -82.2 87.9 178.4 4.9 -1.1 28.2 53 1032 A E S S+ 0 0 18 -34,-0.4 15,-2.7 59,-0.2 2,-0.5 0.760 105.1 52.4 -95.2 -37.3 1.9 -3.5 28.5 54 1033 A V E -CE 19 67B 0 -35,-0.6 -35,-2.4 13,-0.2 2,-0.3 -0.938 67.4-166.0-114.7 118.7 0.0 -3.0 25.3 55 1034 A Q E -CE 18 66B 1 11,-3.1 11,-2.3 -2,-0.5 2,-0.5 -0.787 18.6-135.2-100.5 147.3 1.8 -3.3 21.9 56 1035 A I E -CE 17 65B 12 -39,-2.5 -40,-2.9 -2,-0.3 -39,-1.3 -0.905 35.1-172.6 -95.7 127.1 0.6 -2.1 18.5 57 1036 A V E -CE 15 64B 0 7,-2.7 7,-2.7 -2,-0.5 2,-0.3 -0.889 10.9-163.8-128.3 152.1 1.4 -5.0 16.1 58 1037 A S E -CE 14 63B 9 -44,-2.3 -44,-2.3 -2,-0.3 5,-0.2 -0.983 11.0-171.1-137.8 146.4 1.2 -5.5 12.3 59 1038 A T - 0 0 10 3,-2.7 -46,-0.1 -2,-0.3 -47,-0.1 -0.494 57.0 -82.9-107.9-171.0 1.2 -8.2 9.7 60 1039 A A S S+ 0 0 95 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.741 128.3 23.8 -66.3 -22.8 1.4 -7.5 6.0 61 1040 A T S S+ 0 0 119 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.619 120.9 39.5-118.9 -20.2 -2.3 -6.8 5.8 62 1041 A Q - 0 0 96 17,-0.1 -3,-2.7 96,-0.0 2,-0.4 -0.928 50.4-154.2-138.9 155.5 -3.6 -5.9 9.3 63 1042 A T E +E 58 0B 54 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.993 33.2 137.5-128.6 139.6 -2.7 -3.9 12.4 64 1043 A F E -E 57 0B 7 -7,-2.7 -7,-2.7 -2,-0.4 2,-0.3 -0.736 44.0 -81.2-158.1-163.0 -4.1 -4.7 15.8 65 1044 A L E -E 56 0B 0 95,-2.6 11,-0.4 -9,-0.2 2,-0.3 -0.798 21.4-163.6-120.0 162.1 -3.0 -4.9 19.5 66 1045 A A E -E 55 0B 0 -11,-2.3 -11,-3.1 -2,-0.3 2,-0.4 -0.989 12.0-155.7-143.7 142.6 -1.2 -7.4 21.8 67 1046 A T E -EF 54 74B 0 7,-2.4 7,-2.8 -2,-0.3 2,-0.5 -0.972 11.8-134.6-128.7 130.9 -1.2 -7.3 25.6 68 1047 A S E + F 0 73B 0 -15,-2.7 47,-2.9 -2,-0.4 2,-0.4 -0.737 30.2 166.5 -85.4 125.0 1.3 -8.7 28.1 69 1048 A I E > S-gF 115 72B 0 3,-2.4 3,-1.1 -2,-0.5 47,-0.2 -0.984 70.4 -11.6-139.7 122.8 -0.3 -10.6 31.0 70 1049 A N T 3 S- 0 0 66 45,-1.6 3,-0.1 -2,-0.4 46,-0.1 0.843 129.7 -51.1 52.1 42.5 1.9 -12.8 33.3 71 1050 A G T 3 S+ 0 0 39 1,-0.2 37,-2.4 44,-0.2 2,-0.4 0.632 116.4 106.0 77.2 17.5 4.9 -12.7 31.1 72 1051 A V E < -FH 69 107B 6 -3,-1.1 -3,-2.4 35,-0.3 2,-0.7 -0.991 64.6-138.4-126.7 132.5 3.1 -13.7 27.9 73 1052 A L E -FH 68 106B 0 33,-3.1 33,-2.2 -2,-0.4 2,-0.3 -0.866 32.5-164.7 -90.3 111.3 2.3 -11.3 25.0 74 1053 A W E +FH 67 105B 0 -7,-2.8 -7,-2.4 -2,-0.7 2,-0.3 -0.749 19.3 150.5-102.5 145.6 -1.3 -12.3 24.0 75 1054 A T E - 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