==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-MAR-10 3M5M . COMPND 2 MOLECULE: NS3/4A; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR C.A.SCHIFFER,K.P.ROMANO . 401 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18737.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 273 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 36.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 31 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 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 . 2 2 7 6 8 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 0 3 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 0 177 0, 0.0 3,-1.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.5 43.9 10.6 3.0 2 984 A A T 3 + 0 0 101 1,-0.3 0, 0.0 3,-0.0 0, 0.0 0.845 360.0 43.0 -52.8 -36.7 41.8 12.6 0.5 3 985 A S T 3 S+ 0 0 84 2,-0.1 334,-0.3 335,-0.0 2,-0.3 0.394 84.8 122.8 -93.7 0.0 38.7 11.0 2.0 4 986 A M < - 0 0 141 -3,-1.4 2,-0.2 332,-0.1 332,-0.0 -0.494 48.5-154.3 -70.3 128.3 39.8 11.5 5.6 5 987 A K - 0 0 90 -2,-0.3 2,-0.3 1,-0.0 -2,-0.1 -0.526 10.9-122.9-100.4 161.8 37.2 13.5 7.6 6 988 A K - 0 0 114 -2,-0.2 2,-0.1 33,-0.1 -1,-0.0 -0.731 39.2 -98.3 -91.2 154.2 37.4 15.7 10.7 7 989 A K - 0 0 155 -2,-0.3 74,-0.2 1,-0.1 -1,-0.1 -0.477 46.5-109.4 -62.3 143.2 35.2 14.9 13.7 8 990 A G - 0 0 16 -2,-0.1 31,-0.2 1,-0.1 73,-0.2 -0.200 33.6-101.3 -67.0 165.6 32.0 17.1 13.8 9 991 A S - 0 0 2 29,-2.6 73,-0.2 28,-0.2 2,-0.2 -0.554 35.8-100.9 -80.1 154.1 31.5 19.8 16.3 10 992 A V B -a 82 0A 0 71,-3.1 73,-2.8 -2,-0.2 2,-0.4 -0.550 44.1-149.6 -62.4 139.0 29.3 19.5 19.4 11 993 A V E -C 55 0B 0 44,-2.2 44,-2.2 -2,-0.2 2,-0.6 -0.973 12.6-129.8-122.8 129.5 26.0 21.2 18.6 12 994 A I E +C 54 0B 6 -2,-0.4 42,-0.3 42,-0.2 33,-0.1 -0.694 34.2 167.3 -72.6 121.2 23.7 23.1 20.9 13 995 A V E - 0 0 14 40,-2.7 15,-2.7 -2,-0.6 16,-1.6 0.398 57.5 -25.8-120.3 0.1 20.2 21.5 20.2 14 996 A G E -CD 53 27B 0 39,-1.3 39,-2.6 13,-0.3 2,-0.3 -0.975 59.2-116.0 175.8-168.2 18.2 22.8 23.1 15 997 A R E -CD 52 26B 18 11,-2.3 11,-2.6 37,-0.3 2,-0.7 -0.983 16.9-121.6-151.5 158.6 18.2 24.0 26.7 16 998 A I E -CD 51 25B 0 35,-2.1 2,-0.6 -2,-0.3 35,-0.5 -0.935 33.4-148.1-102.3 110.5 17.0 23.2 30.2 17 999 A N E + D 0 24B 13 7,-2.9 7,-1.7 -2,-0.7 3,-0.1 -0.731 31.1 161.7 -84.5 119.6 14.9 26.2 31.2 18 1000 A L + 0 0 45 -2,-0.6 -1,-0.1 5,-0.2 5,-0.1 0.052 46.0 103.9-119.2 19.4 15.2 26.8 35.0 19 1001 A S S S+ 0 0 73 3,-0.1 4,-0.1 2,-0.0 2,-0.1 0.698 76.8 43.8 -81.4 -22.4 13.9 30.4 34.8 20 1002 A G S S- 0 0 51 2,-0.6 3,-0.0 -3,-0.1 0, 0.0 -0.191 103.3 -85.0-102.5-162.3 10.4 29.8 36.2 21 1003 A D S S+ 0 0 118 -2,-0.1 2,-0.4 1,-0.1 -2,-0.0 0.464 115.3 60.2 -80.6 -5.0 8.8 27.9 39.0 22 1004 A T S S- 0 0 94 2,-0.0 -2,-0.6 0, 0.0 2,-0.3 -0.989 77.1-141.7-128.8 131.0 8.8 24.9 36.6 23 1005 A A + 0 0 27 -2,-0.4 2,-0.3 106,-0.2 -5,-0.2 -0.706 31.0 166.1 -86.9 143.6 11.9 23.3 34.9 24 1006 A Y E -D 17 0B 96 -7,-1.7 -7,-2.9 -2,-0.3 2,-0.3 -0.978 34.1-120.3-159.8 146.6 11.5 22.1 31.3 25 1007 A A E -D 16 0B 51 -2,-0.3 2,-0.4 103,-0.2 -9,-0.2 -0.674 25.5-167.1 -85.8 139.5 13.4 21.0 28.3 26 1008 A Q E -D 15 0B 68 -11,-2.6 -11,-2.3 -2,-0.3 2,-0.4 -0.996 12.2-143.6-124.9 132.7 13.2 22.9 25.0 27 1009 A Q E +D 14 0B 153 -2,-0.4 -13,-0.3 -13,-0.2 3,-0.1 -0.809 20.8 172.2 -92.2 134.2 14.5 21.8 21.6 28 1010 A T + 0 0 72 -15,-2.7 2,-0.3 -2,-0.4 -14,-0.2 0.503 68.3 34.8-114.8 -10.0 16.0 24.5 19.4 29 1011 A R - 0 0 39 -16,-1.6 -1,-0.3 -18,-0.1 2,-0.1 -0.970 69.0-146.3-148.6 128.3 17.4 22.3 16.6 30 1012 A G > - 0 0 28 -2,-0.3 4,-2.4 -3,-0.1 5,-0.1 -0.250 42.9 -86.1 -82.3-179.3 16.1 19.1 15.1 31 1013 A E H > S+ 0 0 154 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.818 122.7 51.4 -65.0 -36.5 18.3 16.3 13.7 32 1014 A E H > S+ 0 0 97 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.932 114.1 43.5 -65.4 -48.1 18.8 17.6 10.2 33 1015 A G H > S+ 0 0 15 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.881 112.8 54.4 -63.7 -38.0 20.0 21.0 11.4 34 1016 A C H X S+ 0 0 17 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.947 109.4 46.4 -61.0 -50.0 22.1 19.3 14.1 35 1017 A Q H X S+ 0 0 55 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.938 114.6 47.3 -56.4 -50.0 23.9 17.2 11.5 36 1018 A E H X S+ 0 0 53 -4,-2.3 4,-2.5 1,-0.2 3,-0.3 0.932 114.0 47.2 -56.4 -51.2 24.5 20.2 9.1 37 1019 A T H X S+ 0 0 6 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.827 107.6 56.3 -64.1 -33.0 25.7 22.4 12.0 38 1020 A S H < S+ 0 0 20 -4,-2.2 -29,-2.6 -5,-0.2 -1,-0.2 0.849 111.9 43.9 -66.9 -35.7 28.0 19.6 13.3 39 1021 A Q H < S+ 0 0 86 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.910 122.9 33.6 -74.8 -45.8 29.7 19.4 9.9 40 1022 A T H < S- 0 0 48 -4,-2.5 -2,-0.2 275,-0.3 -3,-0.2 0.813 90.3-140.7 -79.7 -31.1 30.1 23.2 9.2 41 1023 A G < + 0 0 1 -4,-2.4 43,-2.2 -5,-0.3 2,-0.7 0.508 62.4 127.0 75.8 7.7 30.6 24.2 12.8 42 1024 A R B +j 84 0C 50 41,-0.2 2,-0.5 -6,-0.2 -1,-0.2 -0.877 32.4 174.1-104.9 111.8 28.4 27.3 12.0 43 1025 A D + 0 0 4 41,-2.0 44,-0.1 -2,-0.7 43,-0.1 -0.934 10.0 175.5-119.3 108.2 25.5 27.8 14.4 44 1026 A K + 0 0 93 -2,-0.5 2,-0.2 40,-0.1 -1,-0.1 0.335 43.4 117.5 -95.0 6.8 23.5 31.0 13.8 45 1027 A N S S- 0 0 60 -33,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.496 73.1-111.6 -73.4 142.2 20.9 30.2 16.4 46 1028 A Q - 0 0 91 -2,-0.2 2,-0.4 62,-0.0 62,-0.1 -0.603 31.9-146.9 -70.3 127.1 20.6 32.6 19.4 47 1029 A V + 0 0 18 60,-0.6 2,-0.3 -2,-0.3 -32,-0.0 -0.827 21.6 176.8 -97.6 138.5 21.7 30.8 22.6 48 1030 A E + 0 0 119 -2,-0.4 61,-0.2 3,-0.1 3,-0.1 -0.973 33.0 18.4-136.9 156.6 20.0 31.6 25.9 49 1031 A G S S- 0 0 0 59,-0.5 61,-2.2 -2,-0.3 3,-0.1 -0.160 79.5 -79.6 84.5-174.0 20.2 30.5 29.5 50 1032 A E S S+ 0 0 27 -34,-0.3 15,-2.6 1,-0.2 2,-0.5 0.751 104.6 54.5-100.6 -36.7 22.7 28.6 31.6 51 1033 A V E -CE 16 64B 0 -35,-0.5 -35,-2.1 13,-0.2 2,-0.3 -0.941 65.2-171.4-116.0 119.6 22.1 24.9 30.8 52 1034 A Q E -CE 15 63B 6 11,-3.2 11,-2.1 -2,-0.5 2,-0.5 -0.769 22.1-134.2-107.3 149.8 22.3 23.7 27.2 53 1035 A I E -CE 14 62B 16 -39,-2.6 -40,-2.7 -2,-0.3 -39,-1.3 -0.930 34.0-171.9 -97.7 126.4 21.4 20.4 25.7 54 1036 A V E -CE 12 61B 0 7,-2.9 7,-2.5 -2,-0.5 2,-0.4 -0.873 6.3-161.2-122.8 153.9 24.3 19.4 23.3 55 1037 A S E -CE 11 60B 16 -44,-2.2 -44,-2.2 -2,-0.3 5,-0.2 -0.989 14.2-176.2-139.4 146.6 24.7 16.6 20.8 56 1038 A T - 0 0 8 3,-2.8 -46,-0.1 -2,-0.4 -47,-0.0 -0.570 56.8 -85.6-111.2-172.8 27.3 14.7 18.9 57 1039 A A S S+ 0 0 105 -2,-0.2 3,-0.1 1,-0.2 -22,-0.0 0.817 128.2 26.8 -62.8 -28.7 26.5 12.0 16.3 58 1040 A T S S+ 0 0 112 1,-0.1 2,-0.3 18,-0.1 -1,-0.2 0.618 120.2 41.4-112.1 -20.4 26.4 9.4 19.1 59 1041 A Q - 0 0 72 17,-0.1 -3,-2.8 2,-0.0 2,-0.4 -0.972 48.5-159.9-136.2 148.5 25.3 11.2 22.4 60 1042 A T E +E 55 0B 57 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -1.000 37.0 138.3-123.3 128.9 23.0 13.9 23.7 61 1043 A F E -E 54 0B 3 -7,-2.5 -7,-2.9 -2,-0.4 2,-0.2 -0.720 44.5 -82.4-151.7-167.5 24.0 15.4 27.0 62 1044 A L E -E 53 0B 0 95,-2.1 11,-0.4 -9,-0.2 2,-0.3 -0.723 21.8-165.8-114.4 159.7 24.2 18.8 28.9 63 1045 A A E -E 52 0B 0 -11,-2.1 -11,-3.2 -2,-0.2 2,-0.4 -0.982 12.0-156.8-144.6 140.1 26.6 21.7 29.1 64 1046 A T E -EF 51 71B 0 7,-2.6 7,-2.9 -2,-0.3 2,-0.5 -0.976 11.5-135.6-127.5 128.9 26.5 24.4 31.8 65 1047 A S E + F 0 70B 0 -15,-2.6 47,-2.8 -2,-0.4 2,-0.3 -0.723 32.9 159.6 -87.9 126.1 27.9 27.9 31.8 66 1048 A I E > -gF 112 69B 0 3,-2.3 3,-1.5 -2,-0.5 47,-0.2 -0.979 69.8 -0.3-144.7 130.6 29.8 29.0 35.0 67 1049 A N T 3 S- 0 0 68 45,-1.1 3,-0.1 -2,-0.3 46,-0.1 0.844 130.5 -57.3 52.5 39.0 32.3 31.9 35.1 68 1050 A G T 3 S+ 0 0 37 1,-0.2 37,-2.4 44,-0.2 2,-0.4 0.608 116.3 107.5 74.4 11.3 31.8 32.6 31.4 69 1051 A V E < -FH 66 104B 4 -3,-1.5 -3,-2.3 35,-0.3 2,-0.8 -0.968 67.0-134.8-121.6 138.3 32.8 29.1 30.3 70 1052 A L E -FH 65 103B 1 33,-3.0 33,-2.0 -2,-0.4 2,-0.3 -0.857 33.4-163.9 -93.4 110.2 30.5 26.5 28.9 71 1053 A W E +FH 64 102B 0 -7,-2.9 -7,-2.6 -2,-0.8 2,-0.3 -0.725 19.1 151.1-100.1 145.3 31.5 23.2 30.7 72 1054 A T E - H 0 101B 0 29,-2.4 29,-2.6 -2,-0.3 2,-0.3 -0.895 44.7 -73.4-152.4-174.9 30.7 19.7 30.0 73 1055 A V >> - 0 0 0 -11,-0.4 4,-2.4 -2,-0.3 3,-0.9 -0.663 23.5-139.5 -89.7 141.7 32.1 16.2 30.4 74 1056 A Y H 3> S+ 0 0 71 -2,-0.3 4,-2.6 1,-0.2 -1,-0.1 0.874 103.1 64.4 -61.4 -37.6 35.0 14.8 28.4 75 1057 A H H 34 S+ 0 0 88 1,-0.2 -1,-0.2 24,-0.2 25,-0.0 0.723 113.1 34.9 -65.3 -14.8 33.2 11.4 28.1 76 1058 A G H <4 S+ 0 0 1 -3,-0.9 -2,-0.2 2,-0.1 -1,-0.2 0.878 132.1 23.8 -94.3 -57.2 30.5 13.3 26.0 77 1059 A A H >< S- 0 0 0 -4,-2.4 3,-2.1 1,-0.2 -3,-0.2 0.642 78.1-173.4 -88.2 -20.4 32.4 15.9 24.1 78 1060 A G T 3< S- 0 0 10 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.1 -0.329 70.7 -35.4 52.6-136.9 35.9 14.5 23.9 79 1061 A T T 3 S+ 0 0 102 15,-0.1 12,-0.4 22,-0.1 -1,-0.2 0.203 99.3 143.4 -95.3 15.4 38.2 17.1 22.3 80 1062 A R < - 0 0 43 -3,-2.1 -71,-0.1 1,-0.1 2,-0.1 -0.106 49.7-122.7 -66.1 148.9 35.5 18.4 19.9 81 1063 A T - 0 0 36 -73,-0.2 -71,-3.1 -74,-0.2 2,-0.4 -0.347 26.7-124.5 -70.7 166.8 35.0 21.9 18.9 82 1064 A I B -aB 10 89A 9 7,-2.0 7,-2.6 -73,-0.2 -71,-0.2 -0.944 23.0-112.7-116.4 141.0 31.6 23.5 19.5 83 1065 A A + 0 0 5 -73,-2.8 -41,-0.2 -2,-0.4 -71,-0.2 -0.439 45.8 166.1 -69.8 144.4 29.6 25.1 16.7 84 1066 A S B > -j 42 0C 18 -43,-2.2 -41,-2.0 -47,-0.1 3,-1.6 -0.936 53.2 -90.9-150.6 169.6 29.2 28.9 16.9 85 1067 A P T 3 S+ 0 0 97 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.749 127.2 43.9 -58.2 -26.0 28.1 31.9 14.9 86 1068 A K T 3 S- 0 0 204 1,-0.4 -44,-0.1 -45,-0.1 -42,-0.1 0.304 124.9 -92.1-102.5 6.1 31.7 32.3 13.7 87 1069 A G S < S- 0 0 11 -3,-1.6 -1,-0.4 -46,-0.3 -46,-0.2 -0.654 77.6 -9.1 110.2-172.5 32.4 28.7 13.0 88 1070 A P - 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