==== 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 VIRAL PROTEIN 12-NOV-09 3KNX . COMPND 2 MOLECULE: HCV NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS SUBTYPE 1A; . AUTHOR S.VENKATRAMAN,F.VELAZQUEZ,W.WU,M.BLACKMAN,K.X.CHEN,S.BOGEN,L . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 38.6 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 . 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 . 38 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.6 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 3 0 0 1 0 1 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 . 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 2 8 3 10 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 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 71 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 151.8 185.7 20.7 58.8 2 2 A P - 0 0 12 0, 0.0 2,-0.5 0, 0.0 322,-0.2 -0.409 360.0 -96.9 -76.1 153.0 186.2 18.2 56.0 3 3 A I + 0 0 16 320,-2.7 2,-0.3 319,-0.1 110,-0.1 -0.589 55.8 164.1 -72.3 112.8 188.7 15.2 56.3 4 4 A T + 0 0 16 -2,-0.5 2,-0.3 190,-0.5 192,-0.2 -0.939 8.7 176.9-128.6 156.2 191.9 16.3 54.7 5 5 A A - 0 0 14 106,-0.3 2,-0.3 -2,-0.3 189,-0.2 -0.993 13.2-160.7-156.7 159.5 195.3 14.7 55.0 6 6 A Y E -A 193 0A 19 187,-1.4 187,-2.4 -2,-0.3 2,-0.4 -0.850 14.1-134.1-137.3 170.6 198.9 14.9 53.8 7 7 A A E -A 192 0A 27 -2,-0.3 2,-0.4 185,-0.2 185,-0.2 -0.961 12.5-172.8-132.0 146.0 201.9 12.6 53.7 8 8 A Q E -A 191 0A 36 183,-2.2 183,-2.1 -2,-0.4 2,-0.6 -0.991 19.9-139.4-138.4 124.9 205.5 13.1 54.6 9 9 A Q E -A 190 0A 146 -2,-0.4 181,-0.3 181,-0.2 3,-0.1 -0.813 16.6-174.3 -86.9 122.3 208.2 10.6 53.9 10 10 A T + 0 0 41 179,-1.6 2,-0.3 -2,-0.6 180,-0.2 0.622 61.6 11.0 -90.7 -20.3 210.6 10.5 56.9 11 11 A R - 0 0 46 178,-1.7 -1,-0.2 16,-0.0 2,-0.1 -0.989 63.7-126.8-161.0 156.4 213.2 8.1 55.5 12 12 A G > - 0 0 38 -2,-0.3 4,-2.8 -3,-0.1 5,-0.2 -0.408 43.0 -80.3-100.1 175.8 214.5 6.2 52.5 13 13 A L H > S+ 0 0 141 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.793 123.0 41.1 -37.5 -54.5 215.4 2.7 51.5 14 14 A L H > S+ 0 0 125 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.908 115.7 47.2 -69.0 -47.2 218.9 2.5 53.1 15 15 A G H > S+ 0 0 26 -3,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.888 112.3 53.0 -61.8 -37.3 218.0 4.2 56.4 16 16 A C H X S+ 0 0 10 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.968 109.9 46.9 -61.4 -55.6 214.9 2.0 56.6 17 17 A I H X S+ 0 0 82 -4,-2.3 4,-1.9 -5,-0.2 3,-0.3 0.940 112.9 48.4 -52.5 -51.5 217.0 -1.2 56.2 18 18 A I H >X S+ 0 0 90 -4,-2.7 4,-3.4 1,-0.3 3,-0.6 0.968 113.8 47.3 -54.4 -50.8 219.6 -0.1 58.7 19 19 A T H 3X S+ 0 0 8 -4,-2.7 4,-2.2 1,-0.3 -1,-0.3 0.771 105.1 60.7 -61.5 -28.1 216.8 0.8 61.2 20 20 A S H 3< S+ 0 0 8 -4,-2.1 165,-2.3 -3,-0.3 -1,-0.3 0.927 116.3 31.8 -66.9 -41.9 215.1 -2.6 60.5 21 21 A L H << S+ 0 0 137 -4,-1.9 -2,-0.2 -3,-0.6 -1,-0.2 0.928 121.2 49.8 -79.2 -49.7 218.2 -4.4 61.7 22 22 A T H < S- 0 0 75 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.2 0.783 88.0-152.5 -60.0 -33.2 219.3 -1.8 64.3 23 23 A G < + 0 0 0 -4,-2.2 43,-1.1 -5,-0.3 2,-0.5 0.585 58.5 112.6 68.0 8.8 215.8 -1.6 65.8 24 24 A R B -h 66 0B 110 41,-0.2 2,-0.7 -5,-0.1 -1,-0.1 -0.940 44.2-174.2-120.5 112.0 216.5 1.9 66.9 25 25 A D + 0 0 8 41,-1.8 43,-0.1 -2,-0.5 44,-0.1 -0.915 7.4 175.6-105.8 113.0 214.5 4.8 65.3 26 26 A K + 0 0 133 -2,-0.7 -1,-0.1 41,-0.1 40,-0.0 0.465 43.2 112.1 -94.3 -5.4 215.6 8.2 66.5 27 27 A N S S- 0 0 65 1,-0.1 2,-0.3 39,-0.0 -2,-0.1 -0.211 73.3-102.3 -67.1 161.2 213.4 10.2 64.2 28 28 A Q - 0 0 135 -18,-0.1 2,-0.4 62,-0.0 62,-0.1 -0.641 32.8-138.2 -87.3 142.2 210.5 12.4 65.4 29 29 A V + 0 0 16 60,-0.6 2,-0.3 -2,-0.3 162,-0.1 -0.868 28.4 160.1-110.0 134.9 206.9 11.1 65.1 30 30 A E + 0 0 91 -2,-0.4 61,-0.2 3,-0.1 162,-0.2 -0.974 35.2 47.1-142.4 153.4 203.9 13.1 64.1 31 31 A G S S- 0 0 4 59,-0.4 61,-2.4 -2,-0.3 162,-0.2 -0.303 73.0 -98.2 106.9 170.0 200.5 12.0 62.8 32 32 A E S S+ 0 0 5 160,-1.1 15,-3.1 1,-0.2 2,-0.4 0.467 107.1 44.8-106.9 -12.2 197.6 9.6 63.4 33 33 A V E S-BC 46 192A 0 159,-1.2 159,-2.5 13,-0.2 2,-0.4 -0.976 72.8-151.8-139.3 119.9 198.8 7.1 60.7 34 34 A Q E -BC 45 191A 2 11,-3.2 11,-2.2 -2,-0.4 2,-1.0 -0.750 18.3-129.6 -94.2 137.5 202.3 5.9 60.3 35 35 A I E -BC 44 190A 4 155,-2.1 154,-2.7 -2,-0.4 155,-1.2 -0.834 39.2-161.3 -85.2 103.2 203.6 4.8 56.9 36 36 A V E -BC 43 188A 0 7,-2.0 7,-2.9 -2,-1.0 2,-0.3 -0.664 12.8-171.7 -92.9 149.0 205.1 1.5 58.0 37 37 A S E -BC 42 187A 19 150,-2.0 150,-3.0 -2,-0.3 5,-0.2 -0.990 10.9-178.3-144.1 145.8 207.7 -0.7 56.2 38 38 A T - 0 0 9 3,-3.0 148,-0.1 -2,-0.3 147,-0.1 -0.487 52.8 -89.6-118.6-165.0 209.2 -4.1 56.6 39 39 A A S S+ 0 0 92 -2,-0.2 3,-0.1 1,-0.1 -22,-0.1 0.748 126.1 36.7 -82.3 -24.5 211.9 -5.6 54.4 40 40 A T S S- 0 0 108 1,-0.2 2,-0.3 18,-0.1 -1,-0.1 0.847 124.2 -1.0 -94.5 -43.7 209.3 -7.1 52.1 41 41 A Q - 0 0 90 17,-0.2 -3,-3.0 96,-0.0 2,-0.3 -0.878 53.6-130.4-144.8 177.0 206.5 -4.5 51.9 42 42 A T E +B 37 0A 46 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.974 35.7 136.0-133.5 145.2 205.1 -1.1 53.1 43 43 A F E -B 36 0A 3 -7,-2.9 -7,-2.0 -2,-0.3 2,-0.3 -0.754 45.2 -71.6-160.6-156.8 201.7 -0.2 54.5 44 44 A L E -B 35 0A 0 95,-2.4 11,-0.6 -9,-0.3 2,-0.4 -0.853 20.2-162.2-122.8 157.9 200.0 1.8 57.2 45 45 A A E -BD 34 54A 0 -11,-2.2 -11,-3.2 -2,-0.3 2,-0.4 -0.989 18.1-151.1-135.1 123.3 199.6 1.6 61.0 46 46 A T E -BD 33 53A 0 7,-2.1 7,-2.4 94,-0.5 2,-0.9 -0.832 8.9-136.9-103.4 138.8 196.9 3.7 62.5 47 47 A C E + D 0 52A 0 -15,-3.1 47,-2.7 -2,-0.4 2,-0.5 -0.792 29.7 170.7 -94.7 105.0 197.0 5.1 66.1 48 48 A I E > -eD 94 51A 5 3,-2.2 3,-1.2 -2,-0.9 47,-0.2 -0.975 66.5 -19.2-120.1 119.5 193.6 4.6 67.7 49 49 A N T 3 S- 0 0 95 45,-2.4 -1,-0.2 -2,-0.5 46,-0.1 0.946 127.9 -42.5 51.0 66.6 193.3 5.4 71.5 50 50 A G T 3 S+ 0 0 47 -3,-0.1 37,-2.1 44,-0.1 2,-0.4 0.410 120.5 96.2 68.5 -2.4 197.0 5.2 72.5 51 51 A V E < -DF 48 86A 11 -3,-1.2 -3,-2.2 35,-0.3 2,-0.9 -0.939 67.4-138.1-124.7 143.1 197.8 2.2 70.5 52 52 A C E -DF 47 85A 0 33,-3.1 33,-1.5 -2,-0.4 -5,-0.3 -0.834 30.6-170.7-100.3 92.9 199.4 1.9 67.0 53 53 A W E +DF 46 84A 4 -7,-2.4 -7,-2.1 -2,-0.9 2,-0.3 -0.581 10.7 166.9 -85.7 147.0 197.4 -0.9 65.2 54 54 A T E -DF 45 83A 0 29,-1.8 29,-1.4 -9,-0.2 2,-0.4 -0.914 44.3 -77.4-147.8 173.5 198.3 -2.4 61.9 55 55 A V E >> - F 0 82A 1 -11,-0.6 4,-1.7 -2,-0.3 3,-1.2 -0.646 33.0-140.2 -81.7 127.2 197.3 -5.4 59.8 56 56 A Y H 3> S+ 0 0 56 25,-1.5 4,-2.4 -2,-0.4 26,-0.2 0.825 97.4 67.3 -52.1 -40.6 198.8 -8.7 61.0 57 57 A H H 34 S+ 0 0 79 24,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.190 112.5 34.4 -70.7 21.0 199.4 -10.0 57.5 58 58 A G H <4 S+ 0 0 3 -3,-1.2 -2,-0.2 2,-0.1 -1,-0.2 0.522 125.3 33.9-136.3 -50.5 202.0 -7.2 57.2 59 59 A A H >< S- 0 0 0 -4,-1.7 3,-2.2 1,-0.2 -3,-0.2 0.725 82.0-177.3 -83.0 -26.3 203.6 -6.7 60.6 60 60 A G T 3< - 0 0 17 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.1 -0.389 66.9 -41.6 61.0-136.1 203.4 -10.4 61.5 61 61 A T T 3 S+ 0 0 99 15,-0.1 -1,-0.3 -2,-0.1 12,-0.2 0.043 102.9 134.0-111.5 26.1 204.7 -10.8 65.0 62 62 A R < - 0 0 38 -3,-2.2 2,-0.3 1,-0.1 11,-0.3 -0.089 55.6-114.5 -66.3 172.5 207.6 -8.3 64.4 63 63 A T - 0 0 28 121,-0.3 123,-3.1 120,-0.1 2,-0.4 -0.703 23.9-120.9-106.9 155.2 208.7 -5.5 66.7 64 64 A I E -jI 186 71B 7 7,-2.1 7,-2.8 -2,-0.3 2,-0.3 -0.822 28.1-116.5 -99.1 141.5 208.4 -1.9 65.8 65 65 A A E + I 0 70B 5 121,-2.5 123,-0.3 -2,-0.4 -41,-0.2 -0.624 42.4 169.3 -76.3 131.2 211.6 0.2 65.9 66 66 A S E > -hI 24 69B 22 3,-1.2 -41,-1.8 -43,-1.1 3,-1.4 -0.789 50.8 -98.0-132.1 173.8 211.6 2.9 68.5 67 67 A P T 3 S+ 0 0 63 0, 0.0 -41,-0.1 0, 0.0 -2,-0.0 0.837 125.2 53.7 -65.3 -27.3 214.2 5.3 69.9 68 68 A K T 3 S- 0 0 189 1,-0.4 -44,-0.1 -43,-0.1 -42,-0.1 -0.009 125.6 -98.0 -93.9 30.1 214.7 2.9 72.9 69 69 A G E < S-I 66 0B 2 -3,-1.4 -3,-1.2 -44,-0.1 -1,-0.4 -0.399 77.6 -6.2 86.6-167.6 215.3 0.0 70.5 70 70 A P E -I 65 0B 70 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.330 62.9-146.5 -63.3 141.2 212.7 -2.6 69.3 71 71 A V E -I 64 0B 38 -7,-2.8 -7,-2.1 15,-0.0 2,-0.1 -0.956 13.0-131.1-114.4 122.8 209.3 -2.5 70.9 72 72 A I - 0 0 128 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.454 33.7-101.3 -69.9 143.3 207.5 -5.8 71.4 73 73 A Q - 0 0 20 -11,-0.3 12,-0.3 -12,-0.2 3,-0.1 -0.298 20.7-154.4 -62.7 146.4 203.9 -5.8 70.2 74 74 A M S S+ 0 0 91 10,-3.1 2,-0.3 1,-0.3 11,-0.2 0.572 81.8 28.6 -98.4 -10.9 201.3 -5.4 72.9 75 75 A Y E +G 84 0A 47 9,-1.9 9,-2.3 106,-0.0 2,-0.3 -0.990 59.9 170.0-148.2 137.8 198.6 -7.2 70.9 76 76 A T E +G 83 0A 57 -2,-0.3 7,-0.2 7,-0.3 -15,-0.1 -0.958 2.5 169.4-140.8 146.8 198.9 -10.0 68.2 77 77 A N E >> -G 82 0A 31 5,-1.6 4,-1.8 -2,-0.3 5,-1.5 -0.364 14.5-173.0-166.1 79.2 195.9 -11.8 66.8 78 78 A V T 45S+ 0 0 84 1,-0.2 -21,-0.1 3,-0.2 -1,-0.1 0.795 90.8 47.7 -44.5 -36.2 196.4 -14.0 63.7 79 79 A D T 45S+ 0 0 150 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.897 114.4 41.4 -77.4 -41.7 192.7 -14.6 63.5 80 80 A Q T 45S- 0 0 51 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.587 109.1-129.0 -79.8 -8.6 191.4 -11.0 63.9 81 81 A D T <5 + 0 0 14 -4,-1.8 -25,-1.5 1,-0.2 2,-0.3 0.882 64.6 127.4 60.3 47.1 194.4 -10.2 61.6 82 82 A L E < +FG 55 77A 0 -5,-1.5 -5,-1.6 -27,-0.3 2,-0.3 -0.909 35.9 175.5-134.7 154.0 195.6 -7.6 64.0 83 83 A V E -FG 54 76A 0 -29,-1.4 -29,-1.8 -2,-0.3 2,-0.3 -0.933 11.7-170.6-146.1 159.6 198.7 -6.5 65.8 84 84 A G E -FG 53 75A 0 -9,-2.3 -10,-3.1 -2,-0.3 -9,-1.9 -0.968 9.6-173.3-159.6 141.2 199.3 -3.4 68.0 85 85 A W E -F 52 0A 0 -33,-1.5 -33,-3.1 -2,-0.3 -12,-0.1 -0.831 50.4 -77.9-126.1 165.1 202.2 -1.6 69.7 86 86 A P E -F 51 0A 62 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.481 64.2 -96.5 -65.1 135.4 202.1 1.3 72.1 87 87 A A - 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