==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-FEB-10 3LOX . COMPND 2 MOLECULE: HCV NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR A.J.PRONGAY . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 39.2 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 2.2 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 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 8.1 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 0 1 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 . 8 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 3 5 5 10 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 1 1 0 0 0 4 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 1 A A 0 0 61 0, 0.0 2,-0.1 0, 0.0 283,-0.0 0.000 360.0 360.0 360.0 143.5 186.3 21.0 58.5 2 2 A P - 0 0 15 0, 0.0 2,-0.6 0, 0.0 322,-0.2 -0.382 360.0 -82.1 -86.6 168.9 186.5 18.0 56.1 3 3 A I + 0 0 16 320,-2.2 2,-0.4 -2,-0.1 110,-0.1 -0.619 59.0 161.5 -75.4 115.7 188.9 15.0 56.2 4 4 A T - 0 0 15 -2,-0.6 2,-0.3 190,-0.5 192,-0.2 -0.991 11.4-177.9-134.5 144.5 192.2 16.1 54.5 5 5 A A - 0 0 12 106,-0.4 2,-0.3 -2,-0.4 189,-0.2 -0.958 10.1-165.1-142.8 158.8 195.6 14.5 54.9 6 6 A Y E -A 193 0A 19 187,-1.3 187,-2.9 -2,-0.3 2,-0.3 -0.932 11.7-139.6-139.1 163.5 199.2 14.8 53.8 7 7 A A E -A 192 0A 25 -2,-0.3 2,-0.3 185,-0.3 185,-0.2 -0.853 11.1-174.0-125.2 158.7 202.2 12.6 53.7 8 8 A Q E -A 191 0A 38 183,-1.9 183,-2.3 -2,-0.3 2,-0.4 -0.961 20.8-136.6-150.4 130.5 206.0 13.0 54.4 9 9 A Q E -A 190 0A 147 -2,-0.3 181,-0.3 181,-0.2 3,-0.1 -0.792 16.5-174.8 -90.5 135.3 208.7 10.5 53.8 10 10 A T + 0 0 44 179,-2.3 2,-0.3 -2,-0.4 180,-0.2 0.580 61.9 12.2-106.3 -15.2 211.2 10.3 56.7 11 11 A R - 0 0 50 178,-1.5 -1,-0.3 16,-0.0 2,-0.1 -0.971 61.8-133.7-163.6 151.8 213.7 7.9 55.4 12 12 A G > - 0 0 37 -2,-0.3 4,-2.9 -3,-0.1 5,-0.2 -0.289 45.7 -75.2 -97.0-176.6 215.0 6.0 52.3 13 13 A L H > S+ 0 0 140 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.872 125.6 41.2 -40.7 -62.8 216.0 2.5 51.4 14 14 A L H > S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.872 116.7 46.8 -61.2 -43.7 219.4 2.5 53.1 15 15 A G H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.878 112.8 52.9 -66.9 -34.1 218.4 4.3 56.2 16 16 A C H X S+ 0 0 16 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.976 110.3 46.2 -62.2 -53.9 215.4 2.0 56.4 17 17 A I H X S+ 0 0 79 -4,-2.8 4,-2.1 2,-0.2 5,-0.2 0.889 112.4 48.8 -57.4 -46.8 217.6 -1.2 56.2 18 18 A I H X S+ 0 0 94 -4,-2.3 4,-3.2 1,-0.2 5,-0.3 0.946 115.0 46.7 -61.0 -42.6 220.2 -0.0 58.7 19 19 A T H X S+ 0 0 6 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.809 105.8 58.6 -69.6 -31.8 217.3 0.9 61.1 20 20 A S H < S+ 0 0 10 -4,-2.3 165,-2.2 2,-0.2 -1,-0.2 0.966 117.0 33.8 -61.9 -48.8 215.5 -2.4 60.5 21 21 A L H < S+ 0 0 129 -4,-2.1 -2,-0.2 163,-0.2 -3,-0.1 0.983 120.9 46.5 -69.0 -60.5 218.6 -4.3 61.7 22 22 A T H < S- 0 0 75 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.849 89.2-152.8 -50.0 -39.9 219.8 -1.8 64.4 23 23 A G < + 0 0 0 -4,-2.3 43,-1.8 -5,-0.3 2,-0.6 0.500 59.1 115.4 73.9 5.3 216.2 -1.6 65.6 24 24 A R B +h 66 0B 120 41,-0.2 2,-0.5 -6,-0.2 -1,-0.2 -0.923 41.8 179.8-113.2 113.3 217.0 1.9 66.8 25 25 A D + 0 0 5 41,-2.0 44,-0.2 -2,-0.6 43,-0.1 -0.972 9.9 178.4-114.4 125.4 215.2 4.8 65.1 26 26 A K + 0 0 156 -2,-0.5 -1,-0.1 41,-0.1 2,-0.1 0.315 40.2 120.5-107.8 5.5 216.0 8.3 66.3 27 27 A N - 0 0 58 161,-0.1 2,-0.2 1,-0.1 -2,-0.1 -0.406 69.7-108.5 -70.8 148.9 213.7 10.2 63.9 28 28 A Q - 0 0 123 -2,-0.1 2,-0.4 1,-0.0 62,-0.1 -0.552 34.3-138.2 -77.9 140.7 211.0 12.5 65.5 29 29 A V + 0 0 14 60,-0.6 2,-0.3 -2,-0.2 162,-0.0 -0.835 28.2 164.2-106.6 140.3 207.5 11.1 65.0 30 30 A E + 0 0 85 -2,-0.4 61,-0.2 3,-0.1 162,-0.1 -0.981 34.2 46.0-147.0 147.4 204.4 13.1 64.1 31 31 A G S S- 0 0 5 59,-0.4 61,-2.2 -2,-0.3 162,-0.2 -0.189 73.0 -95.6 108.5 161.8 201.0 12.1 62.8 32 32 A E S S+ 0 0 6 160,-0.8 15,-2.9 59,-0.2 2,-0.4 0.759 105.9 44.6 -87.2 -32.0 198.1 9.7 63.2 33 33 A V E S-BC 46 192A 0 159,-1.7 159,-2.7 13,-0.2 2,-0.4 -0.968 70.5-153.0-121.5 132.3 199.2 7.2 60.6 34 34 A Q E -BC 45 191A 2 11,-3.0 11,-1.4 -2,-0.4 2,-0.7 -0.839 15.3-134.2-106.4 135.5 202.7 5.8 60.1 35 35 A I E -BC 44 190A 6 155,-2.4 154,-2.5 -2,-0.4 155,-1.2 -0.828 37.4-165.8 -86.7 115.7 204.1 4.6 56.7 36 36 A V E -BC 43 188A 0 7,-2.7 7,-2.8 -2,-0.7 2,-0.3 -0.803 13.2-169.6-112.4 148.9 205.8 1.4 57.7 37 37 A S E -BC 42 187A 16 150,-2.1 150,-2.7 -2,-0.3 2,-0.3 -0.980 11.1-173.7-139.3 149.9 208.2 -1.0 56.0 38 38 A T - 0 0 11 3,-2.8 148,-0.1 -2,-0.3 -21,-0.1 -0.762 52.4 -94.9-124.9 172.6 209.8 -4.4 56.4 39 39 A A S S+ 0 0 99 -2,-0.3 3,-0.1 1,-0.2 -22,-0.0 0.733 127.8 40.1 -66.0 -15.7 212.5 -5.8 54.2 40 40 A T S S+ 0 0 103 1,-0.2 2,-0.3 18,-0.1 -1,-0.2 0.722 123.5 1.7-104.5 -26.5 209.8 -7.4 52.2 41 41 A Q - 0 0 82 17,-0.1 -3,-2.8 -3,-0.0 2,-0.4 -0.998 50.9-134.0-160.7 163.4 207.0 -4.8 52.1 42 42 A T E +B 37 0A 51 -2,-0.3 -5,-0.3 -5,-0.3 2,-0.2 -0.963 36.7 136.9-125.5 137.9 205.6 -1.4 53.0 43 43 A F E -B 36 0A 3 -7,-2.8 -7,-2.7 -2,-0.4 2,-0.2 -0.725 44.4 -79.7-152.9-160.2 202.2 -0.5 54.4 44 44 A L E -B 35 0A 0 95,-2.7 11,-0.5 -9,-0.2 2,-0.3 -0.731 21.4-162.9-119.5 166.2 200.5 1.6 57.0 45 45 A A E -BD 34 54A 0 -11,-1.4 -11,-3.0 -2,-0.2 2,-0.4 -0.963 13.6-149.4-147.5 132.5 199.9 1.6 60.7 46 46 A T E -BD 33 53A 0 7,-2.5 7,-2.7 -2,-0.3 2,-0.8 -0.904 9.7-137.4-112.0 134.4 197.3 3.7 62.5 47 47 A C E + D 0 52A 0 -15,-2.9 47,-2.2 -2,-0.4 2,-0.5 -0.814 30.1 172.9 -91.2 110.1 197.6 5.0 66.1 48 48 A I E > -eD 94 51A 3 3,-2.9 3,-1.9 -2,-0.8 47,-0.2 -0.988 66.1 -14.0-121.2 128.4 194.2 4.5 67.8 49 49 A N T 3 S- 0 0 91 45,-2.4 -1,-0.2 -2,-0.5 46,-0.1 0.912 130.1 -48.0 46.7 56.9 193.8 5.2 71.5 50 50 A G T 3 S+ 0 0 44 44,-0.2 37,-2.1 1,-0.1 2,-0.4 0.455 118.9 107.5 68.7 4.1 197.5 5.4 72.2 51 51 A V E < -DF 48 86A 12 -3,-1.9 -3,-2.9 35,-0.2 2,-1.2 -0.946 65.6-139.0-120.4 132.3 198.2 2.1 70.3 52 52 A C E -DF 47 85A 0 33,-2.8 33,-2.0 -2,-0.4 -5,-0.3 -0.738 32.6-171.6 -91.0 94.0 199.9 1.8 67.0 53 53 A W E +DF 46 84A 2 -7,-2.7 -7,-2.5 -2,-1.2 2,-0.3 -0.618 11.9 160.1 -90.0 145.8 197.9 -0.8 65.2 54 54 A T E -DF 45 83A 0 29,-2.3 29,-1.5 -2,-0.3 2,-0.4 -0.895 44.3 -72.8-151.0 179.7 198.6 -2.5 61.9 55 55 A V E >> - F 0 82A 1 -11,-0.5 4,-2.3 -2,-0.3 3,-1.4 -0.623 29.9-144.3 -85.6 128.6 197.8 -5.5 59.8 56 56 A Y H 3> S+ 0 0 60 25,-2.2 4,-2.4 -2,-0.4 26,-0.1 0.874 96.5 65.4 -58.7 -40.6 199.3 -8.9 60.9 57 57 A H H 34 S+ 0 0 79 24,-0.3 -1,-0.3 1,-0.2 25,-0.1 0.374 115.2 31.5 -66.4 7.9 199.8 -10.2 57.4 58 58 A G H <4 S+ 0 0 1 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.2 0.604 125.9 36.1-126.8 -51.7 202.4 -7.4 57.0 59 59 A A H >< S- 0 0 0 -4,-2.3 3,-1.7 1,-0.2 -3,-0.2 0.722 83.8-176.1 -78.7 -23.2 204.0 -6.8 60.4 60 60 A G T 3< - 0 0 16 -4,-2.4 -1,-0.2 -5,-0.4 -2,-0.1 -0.329 63.7 -42.1 60.2-136.5 203.9 -10.4 61.3 61 61 A T T 3 S+ 0 0 94 -3,-0.1 12,-0.3 15,-0.1 -1,-0.3 0.324 101.9 132.3-108.4 12.0 205.2 -10.8 64.8 62 62 A R < - 0 0 31 -3,-1.7 2,-0.2 1,-0.1 11,-0.2 0.159 54.8-115.4 -58.3 172.8 208.0 -8.4 64.4 63 63 A T - 0 0 36 121,-0.3 123,-3.1 120,-0.2 2,-0.5 -0.674 25.8-115.4-105.8 162.0 209.1 -5.5 66.7 64 64 A I E -jI 186 71B 6 7,-2.1 7,-1.9 121,-0.3 123,-0.2 -0.876 26.9-122.7-105.1 129.8 208.9 -1.8 65.8 65 65 A A E + I 0 70B 3 121,-2.6 -41,-0.2 -2,-0.5 123,-0.2 -0.479 43.9 165.0 -64.9 140.0 212.2 0.0 65.7 66 66 A S E > -hI 24 69B 21 -43,-1.8 -41,-2.0 3,-0.8 3,-1.9 -0.878 54.0 -83.8-147.5 179.7 212.3 3.0 68.1 67 67 A P T 3 S+ 0 0 65 0, 0.0 -43,-0.1 0, 0.0 -41,-0.1 0.670 129.2 44.5 -63.9 -16.1 214.6 5.5 69.8 68 68 A K T 3 S- 0 0 182 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 0.147 124.3 -96.0-113.0 18.1 215.2 3.0 72.5 69 69 A G E < S-I 66 0B 1 -3,-1.9 -3,-0.8 -46,-0.2 -1,-0.5 -0.638 79.0 -6.5 100.1-165.3 215.7 -0.0 70.2 70 70 A P E -I 65 0B 72 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.408 60.9-151.1 -67.9 142.8 213.1 -2.7 69.2 71 71 A V E -I 64 0B 40 -7,-1.9 -7,-2.1 -2,-0.1 2,-0.2 -0.961 14.7-129.8-117.9 127.9 209.8 -2.5 70.9 72 72 A I - 0 0 137 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.491 34.8 -91.6 -76.4 151.8 207.8 -5.7 71.3 73 73 A Q - 0 0 22 -12,-0.3 12,-0.3 -11,-0.2 3,-0.1 -0.278 22.2-154.5 -64.5 142.0 204.2 -5.9 70.3 74 74 A M S S+ 0 0 90 10,-3.0 2,-0.3 1,-0.3 11,-0.2 0.800 83.2 16.3 -82.5 -37.3 201.6 -5.1 72.8 75 75 A Y E -G 84 0A 54 9,-2.0 9,-2.3 2,-0.0 2,-0.4 -0.988 60.9-179.2-138.9 145.4 198.9 -7.3 71.1 76 76 A T E +G 83 0A 64 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.961 5.3 171.7-145.5 120.8 199.2 -9.9 68.4 77 77 A N E >> -G 82 0A 31 5,-2.9 5,-1.7 -2,-0.4 4,-1.6 -0.700 10.3-175.2-137.8 89.6 196.1 -11.6 67.1 78 78 A V T 45S+ 0 0 85 -2,-0.3 -1,-0.1 1,-0.2 -21,-0.1 0.831 87.5 49.0 -50.7 -38.0 196.8 -13.9 64.1 79 79 A D T 45S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.910 112.9 43.8 -73.3 -41.2 193.1 -14.5 63.6 80 80 A Q T 45S- 0 0 46 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.624 108.1-128.7 -75.7 -12.5 191.9 -10.9 63.8 81 81 A D T <5 + 0 0 13 -4,-1.6 -25,-2.2 1,-0.3 -24,-0.3 0.825 66.5 127.6 65.8 38.8 194.9 -10.2 61.5 82 82 A L E < +FG 55 77A 0 -5,-1.7 -5,-2.9 -27,-0.3 2,-0.3 -0.861 34.6 174.1-125.4 153.6 196.0 -7.4 63.9 83 83 A V E -FG 54 76A 0 -29,-1.5 -29,-2.3 -2,-0.3 2,-0.3 -0.940 11.1-168.8-149.5 151.1 199.2 -6.5 65.8 84 84 A G E -FG 53 75A 0 -9,-2.3 -10,-3.0 -2,-0.3 -9,-2.0 -0.967 7.6-169.9-151.0 134.1 199.7 -3.4 67.9 85 85 A W E -F 52 0A 0 -33,-2.0 -33,-2.8 -2,-0.3 -12,-0.1 -0.774 50.3 -79.0-113.1 163.6 202.8 -1.8 69.5 86 86 A P E -F 51 0A 55 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.458 64.8 -98.1 -62.6 133.1 202.7 1.1 72.0 87 87 A A - 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