==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-DEC-06 2OBO . COMPND 2 MOLECULE: HCV NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR A.J.PRONGAY,Z.GUO,N.YAO,T.FISCHMANN,C.STRICKLAND,J.MYERS JR. . 375 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 38.1 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.4 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 . 1 0.3 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 . 32 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 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 4 0 1 0 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 . 7 1 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 4 8 3 9 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 1 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 -1 A M 0 0 85 0, 0.0 2,-0.3 0, 0.0 198,-0.1 0.000 360.0 360.0 360.0 -47.2 191.6 15.2 60.8 2 0 A G + 0 0 3 3,-0.1 147,-0.1 1,-0.1 3,-0.1 -0.993 360.0 68.8-151.7 145.7 187.9 15.6 60.2 3 1 A A S S+ 0 0 45 145,-0.5 -1,-0.1 324,-0.3 2,-0.1 0.915 132.5 5.8 79.8 56.3 185.5 18.3 59.0 4 2 A P S S- 0 0 4 0, 0.0 2,-0.9 0, 0.0 324,-0.2 0.550 98.0-129.2 -92.5 169.3 186.7 18.0 56.2 5 3 A I + 0 0 0 322,-2.6 2,-0.3 321,-0.1 110,-0.2 -0.675 39.8 162.8 -82.5 104.8 189.2 15.1 56.1 6 4 A T + 0 0 12 -2,-0.9 2,-0.3 192,-0.4 194,-0.1 -0.903 10.0 179.7-117.4 153.8 192.4 16.3 54.6 7 5 A A - 0 0 14 106,-0.4 2,-0.3 -2,-0.3 191,-0.2 -0.998 11.9-160.7-156.0 150.4 195.8 14.6 54.8 8 6 A Y E -A 197 0A 22 189,-1.3 189,-2.1 -2,-0.3 2,-0.3 -0.928 11.3-137.9-130.4 161.8 199.4 14.9 53.7 9 7 A A E -A 196 0A 28 -2,-0.3 2,-0.3 187,-0.2 187,-0.2 -0.827 13.0-177.4-119.7 154.4 202.5 12.7 53.4 10 8 A Q E -A 195 0A 42 185,-1.8 185,-2.0 -2,-0.3 2,-0.4 -0.963 20.0-140.7-149.6 124.3 206.2 13.1 54.2 11 9 A Q E +A 194 0A 145 -2,-0.3 183,-0.3 183,-0.2 3,-0.1 -0.751 19.4 178.7 -84.9 136.6 208.9 10.5 53.5 12 10 A T + 0 0 44 181,-2.4 2,-0.3 -2,-0.4 182,-0.2 0.535 59.6 24.0-116.0 -10.4 211.4 10.4 56.4 13 11 A R - 0 0 53 180,-1.3 -1,-0.3 178,-0.1 2,-0.2 -0.991 63.5-138.5-151.1 160.6 213.9 7.7 55.3 14 12 A G > - 0 0 37 -2,-0.3 4,-2.7 -3,-0.1 5,-0.2 -0.505 41.4 -83.5-112.8 179.3 215.2 6.0 52.2 15 13 A L H > S+ 0 0 141 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.907 125.1 41.8 -48.7 -55.1 216.1 2.5 51.2 16 14 A L H > S+ 0 0 135 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.911 116.8 48.5 -65.7 -40.4 219.6 2.4 52.7 17 15 A G H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.863 109.5 53.6 -66.5 -35.8 218.6 4.2 55.9 18 16 A C H X S+ 0 0 13 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.967 107.3 50.7 -61.8 -53.9 215.6 1.9 56.3 19 17 A I H X S+ 0 0 74 -4,-2.1 4,-2.3 2,-0.2 3,-0.5 0.905 109.8 47.9 -53.2 -51.4 217.7 -1.3 56.1 20 18 A I H X S+ 0 0 97 -4,-1.9 4,-3.4 1,-0.3 5,-0.4 0.958 113.7 49.6 -57.0 -46.2 220.3 -0.2 58.7 21 19 A T H X S+ 0 0 6 -4,-2.0 4,-1.7 1,-0.2 -1,-0.3 0.754 107.0 55.3 -63.3 -27.2 217.4 0.8 61.0 22 20 A S H < S+ 0 0 7 -4,-1.8 167,-1.7 -3,-0.5 -1,-0.2 0.972 118.5 32.8 -68.9 -53.6 215.8 -2.6 60.4 23 21 A L H < S+ 0 0 142 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.988 124.3 44.5 -64.5 -63.2 218.9 -4.4 61.6 24 22 A T H < S- 0 0 80 -4,-3.4 -3,-0.2 -5,-0.2 -1,-0.2 0.878 87.9-158.0 -48.0 -48.8 220.0 -1.8 64.1 25 23 A G < + 0 0 0 -4,-1.7 43,-1.6 -5,-0.4 2,-0.6 0.387 53.9 115.3 81.3 -4.2 216.5 -1.5 65.4 26 24 A R B -h 68 0B 139 41,-0.2 2,-0.5 -6,-0.2 -1,-0.2 -0.881 42.0-177.7-105.0 120.4 217.3 1.9 66.8 27 25 A D + 0 0 5 41,-2.0 43,-0.1 -2,-0.6 44,-0.1 -0.966 13.7 173.1-121.1 116.0 215.4 4.9 65.2 28 26 A K + 0 0 141 -2,-0.5 -1,-0.1 40,-0.1 2,-0.1 0.353 40.2 120.6-101.1 2.2 216.2 8.4 66.4 29 27 A N S S- 0 0 60 1,-0.1 2,-0.3 163,-0.1 -2,-0.1 -0.371 71.7-102.0 -66.0 151.7 214.0 10.3 63.8 30 28 A Q - 0 0 123 -18,-0.1 2,-0.4 -2,-0.1 -1,-0.1 -0.574 34.4-141.1 -80.3 130.4 211.2 12.5 65.1 31 29 A V + 0 0 15 60,-0.5 2,-0.3 -2,-0.3 164,-0.1 -0.744 27.9 159.9 -96.9 138.9 207.7 11.1 64.9 32 30 A E + 0 0 81 -2,-0.4 61,-0.2 3,-0.1 164,-0.2 -0.980 35.4 42.0-150.5 149.2 204.5 13.1 64.0 33 31 A G S S- 0 0 3 59,-0.4 61,-2.4 -2,-0.3 164,-0.2 -0.196 74.5 -95.8 101.8 165.4 201.1 12.1 62.8 34 32 A E S S+ 0 0 8 162,-0.8 15,-3.2 59,-0.2 2,-0.5 0.703 107.4 49.9 -91.6 -27.6 198.4 9.4 63.3 35 33 A V E -BC 48 196A 0 161,-1.6 161,-2.1 13,-0.2 2,-0.4 -0.959 69.4-160.5-120.0 120.9 199.5 7.1 60.5 36 34 A Q E -BC 47 195A 2 11,-2.2 11,-1.9 -2,-0.5 2,-1.2 -0.798 22.5-127.8 -99.1 139.3 203.1 6.0 60.0 37 35 A I E -BC 46 194A 8 157,-2.2 156,-3.3 -2,-0.4 157,-0.7 -0.783 39.6-164.2 -87.7 96.8 204.3 4.7 56.7 38 36 A V E -BC 45 192A 0 -2,-1.2 7,-2.5 7,-1.1 2,-0.3 -0.501 12.1-177.0 -84.5 153.9 205.8 1.4 57.9 39 37 A S E -BC 44 191A 21 152,-1.3 152,-3.0 5,-0.3 2,-0.3 -0.994 13.4-170.9-155.0 144.7 208.2 -0.9 56.1 40 38 A T - 0 0 6 3,-2.7 150,-0.1 -2,-0.3 -21,-0.1 -0.722 48.4 -99.7-121.6 175.0 210.0 -4.2 56.5 41 39 A A S S+ 0 0 89 -2,-0.3 3,-0.1 1,-0.2 -22,-0.0 0.731 126.0 49.7 -70.6 -15.3 212.7 -5.6 54.2 42 40 A T S S- 0 0 97 1,-0.3 2,-0.3 18,-0.1 -1,-0.2 0.872 124.4 -24.8 -89.5 -43.7 209.8 -7.6 52.7 43 41 A Q - 0 0 68 17,-0.2 -3,-2.7 96,-0.0 2,-0.3 -0.987 54.1-114.5-165.7 167.3 207.2 -5.0 52.1 44 42 A T E +B 39 0A 33 -2,-0.3 -5,-0.3 -5,-0.2 97,-0.2 -0.859 40.6 136.7-116.6 144.2 205.8 -1.6 52.9 45 43 A F E -B 38 0A 0 -7,-2.5 -7,-1.1 -2,-0.3 2,-0.3 -0.739 44.5 -79.9-156.1-156.1 202.4 -0.7 54.5 46 44 A L E -B 37 0A 0 95,-3.2 11,-0.4 -9,-0.2 2,-0.4 -0.873 19.8-158.2-128.1 159.1 200.8 1.5 57.1 47 45 A A E -B 36 0A 0 -11,-1.9 -11,-2.2 -2,-0.3 2,-0.4 -0.992 15.0-151.9-132.6 136.4 200.4 1.5 60.9 48 46 A T E -BD 35 55A 0 7,-1.9 7,-2.9 -2,-0.4 2,-0.6 -0.940 7.5-139.8-118.2 131.8 197.7 3.6 62.5 49 47 A C E + D 0 54A 0 -15,-3.2 47,-2.9 -2,-0.4 2,-0.4 -0.796 29.5 166.9 -90.3 123.3 197.8 5.0 66.0 50 48 A I E > -eD 96 53A 4 3,-2.8 3,-2.5 -2,-0.6 47,-0.2 -0.997 65.9 -15.1-138.1 133.0 194.5 4.7 67.9 51 49 A N T 3 S- 0 0 87 45,-2.5 -1,-0.1 -2,-0.4 46,-0.1 0.833 130.2 -45.7 39.7 50.6 194.0 5.3 71.6 52 50 A G T 3 S+ 0 0 42 1,-0.2 37,-2.3 44,-0.2 2,-0.4 0.376 118.6 99.4 82.4 -3.1 197.7 5.1 72.4 53 51 A V E < -DF 50 88A 10 -3,-2.5 -3,-2.8 35,-0.2 2,-0.8 -0.910 64.4-139.0-121.7 145.1 198.6 2.0 70.4 54 52 A C E -DF 49 87A 0 33,-3.3 33,-1.6 -2,-0.4 -5,-0.3 -0.875 32.1-173.4-103.3 100.0 200.1 1.8 66.9 55 53 A W E +DF 48 86A 3 -7,-2.9 -7,-1.9 -2,-0.8 2,-0.3 -0.414 15.2 153.0 -92.0 168.2 198.3 -1.0 65.0 56 54 A T E - F 0 85A 0 29,-1.3 29,-1.8 -9,-0.2 2,-0.4 -0.945 49.2 -65.2-176.7 172.2 198.9 -2.6 61.6 57 55 A V E >> - F 0 84A 0 -11,-0.4 4,-2.4 -2,-0.3 3,-1.2 -0.592 28.7-140.7 -81.2 133.2 198.2 -5.9 59.9 58 56 A Y H 3> S+ 0 0 60 25,-1.9 4,-3.0 -2,-0.4 2,-0.7 0.885 100.6 70.3 -54.6 -38.2 199.8 -9.1 61.1 59 57 A H H 34 S+ 0 0 76 24,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.142 113.6 26.6 -69.7 24.9 200.2 -10.1 57.4 60 58 A G H <4 S+ 0 0 3 -3,-1.2 -2,-0.2 -2,-0.7 -1,-0.2 0.345 127.6 39.5-148.2 -46.3 202.8 -7.4 57.1 61 59 A A H >< S- 0 0 0 -4,-2.4 3,-2.0 1,-0.2 -3,-0.2 0.704 78.6-176.7 -86.8 -20.6 204.3 -6.9 60.5 62 60 A G T 3< - 0 0 21 -4,-3.0 -1,-0.2 -5,-0.4 -2,-0.1 -0.284 66.7 -45.7 54.3-144.8 204.4 -10.5 61.5 63 61 A T T 3 S+ 0 0 94 15,-0.1 12,-0.3 22,-0.1 -1,-0.3 0.110 100.6 137.6-103.9 22.6 205.7 -10.7 65.1 64 62 A R < - 0 0 19 -3,-2.0 11,-0.2 1,-0.1 2,-0.2 -0.060 53.0-118.5 -63.9 167.6 208.5 -8.3 64.4 65 63 A T - 0 0 10 122,-0.2 125,-3.0 123,-0.2 2,-0.5 -0.446 25.9-117.4 -96.6 170.8 209.6 -5.5 66.7 66 64 A I E -jI 190 73B 6 7,-1.7 7,-1.8 123,-0.2 125,-0.2 -0.968 25.8-116.8-117.2 131.3 209.4 -1.8 65.7 67 65 A A E + I 0 72B 4 123,-2.8 125,-0.3 -2,-0.5 -41,-0.2 -0.479 47.9 162.0 -63.4 134.5 212.6 0.2 65.5 68 66 A S E > -hI 26 71B 21 -43,-1.6 -41,-2.0 3,-1.5 3,-1.3 -0.880 54.3 -94.0-146.4 172.7 212.4 3.0 68.0 69 67 A P T 3 S+ 0 0 61 0, 0.0 2,-0.3 0, 0.0 -41,-0.1 0.923 124.9 50.9 -58.6 -44.9 214.9 5.4 69.8 70 68 A K T 3 S- 0 0 204 1,-0.2 -44,-0.1 -43,-0.1 -42,-0.1 -0.053 125.7 -98.2 -85.0 34.8 215.2 3.1 72.7 71 69 A G E < S-I 68 0B 11 -3,-1.3 -3,-1.5 -2,-0.3 -44,-0.3 -0.552 77.5 -8.5 86.5-154.4 215.9 0.2 70.4 72 70 A P E -I 67 0B 69 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.585 60.9-147.5 -81.1 142.7 213.4 -2.4 69.3 73 71 A V E -I 66 0B 39 -7,-1.8 -7,-1.7 -2,-0.2 2,-0.1 -0.955 12.6-135.0-114.1 127.5 209.9 -2.5 70.8 74 72 A I - 0 0 133 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.441 37.4 -88.4 -74.5 154.2 208.1 -5.8 71.2 75 73 A Q - 0 0 20 -12,-0.3 12,-0.3 -11,-0.2 -1,-0.1 -0.346 24.4-155.8 -66.1 139.9 204.5 -6.0 70.3 76 74 A M S S+ 0 0 84 10,-3.5 2,-0.4 1,-0.3 11,-0.2 0.865 84.0 20.0 -79.1 -42.5 201.9 -5.1 72.9 77 75 A Y E -G 86 0A 47 9,-1.7 9,-2.0 107,-0.1 2,-0.3 -0.967 63.2-179.4-130.5 146.3 199.2 -7.2 71.2 78 76 A T E +G 85 0A 52 106,-2.1 2,-0.4 -2,-0.4 7,-0.2 -0.904 6.6 168.0-148.1 115.6 199.4 -10.0 68.6 79 77 A N E >> -G 84 0A 20 5,-2.8 4,-1.9 -2,-0.3 5,-1.4 -0.777 12.6-175.7-134.0 93.3 196.4 -11.7 67.1 80 78 A V T 45S+ 0 0 85 -2,-0.4 -1,-0.1 1,-0.2 -21,-0.1 0.856 90.6 50.1 -51.8 -39.9 197.1 -13.9 64.1 81 79 A D T 45S+ 0 0 146 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.946 113.8 40.9 -66.8 -50.0 193.4 -14.5 63.8 82 80 A Q T 45S- 0 0 45 2,-0.1 -1,-0.2 94,-0.1 -2,-0.2 0.653 105.8-132.1 -72.3 -16.3 192.3 -10.8 63.9 83 81 A D T <5 + 0 0 14 -4,-1.9 -25,-1.9 1,-0.3 -24,-0.3 0.784 64.7 126.1 67.9 32.9 195.3 -10.2 61.7 84 82 A L E < +FG 57 79A 0 -5,-1.4 -5,-2.8 -27,-0.3 2,-0.3 -0.893 35.4 176.9-123.6 149.2 196.3 -7.3 64.0 85 83 A V E -FG 56 78A 0 -29,-1.8 -29,-1.3 -2,-0.3 2,-0.3 -0.932 10.6-167.7-143.0 157.1 199.5 -6.4 65.9 86 84 A G E -FG 55 77A 0 -9,-2.0 -10,-3.5 -2,-0.3 -9,-1.7 -0.983 11.7-172.4-155.5 141.2 200.2 -3.3 68.0 87 85 A W E -F 54 0A 0 -33,-1.6 -33,-3.3 -2,-0.3 -12,-0.1 -0.845 50.7 -81.8-123.7 158.2 203.1 -1.6 69.7 88 86 A P E -F 53 0A 57 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.458 66.2 -90.4 -62.5 139.5 202.8 1.4 72.0 89 87 A A - 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