==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN, HYDROLASE 12-NOV-03 1RGQ . COMPND 2 MOLECULE: NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR Y.LIU,V.S.STOLL,P.L.RICHARDSON,A.SALDIVAR,J.L.KLAUS,A.MOLLA, . 379 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16914.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 66.5 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 . 140 36.9 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 . 7 1.8 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 . 28 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.7 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 0 0 1 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 3 9 1 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 31 A Q 0 0 185 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 154.7 -10.7 25.0 -10.3 2 32 A V - 0 0 7 1,-0.1 2,-0.4 62,-0.0 359,-0.0 0.956 360.0-160.8 60.1 104.9 -9.6 28.5 -11.5 3 33 A E - 0 0 96 61,-0.0 2,-0.3 370,-0.0 61,-0.3 -0.884 9.5-136.6-111.3 138.7 -8.9 31.2 -8.9 4 34 A G B -a 64 0A 0 59,-1.9 61,-1.7 -2,-0.4 371,-0.2 -0.699 9.3-157.8 -98.0 148.6 -8.8 34.9 -9.6 5 35 A E S S+ 0 0 13 369,-1.0 15,-2.5 -2,-0.3 2,-0.5 0.765 83.7 53.9 -88.3 -31.7 -6.3 37.5 -8.3 6 36 A V E -BC 19 374B 0 368,-1.7 368,-3.0 13,-0.2 2,-0.4 -0.925 69.7-159.2-112.7 129.7 -8.6 40.4 -8.8 7 37 A Q E -BC 18 373B 2 11,-3.4 11,-2.3 -2,-0.5 2,-0.8 -0.833 16.4-136.0-106.0 140.7 -12.1 40.6 -7.4 8 38 A I E -BC 17 372B 13 364,-2.2 363,-2.8 -2,-0.4 364,-0.9 -0.889 35.1-166.2 -96.3 105.9 -14.8 43.0 -8.7 9 39 A V E -BC 16 370B 1 7,-1.2 7,-1.8 -2,-0.8 2,-0.3 -0.717 11.2-169.7-100.0 155.1 -16.3 44.4 -5.5 10 40 A S E -BC 15 369B 26 359,-2.4 359,-2.4 -2,-0.3 5,-0.2 -0.999 9.1-171.7-147.0 139.2 -19.6 46.4 -4.9 11 41 A T - 0 0 13 3,-2.4 357,-0.1 -2,-0.3 21,-0.1 -0.461 51.4 -89.3-110.0-172.5 -21.2 48.4 -2.1 12 42 A A S S+ 0 0 104 -2,-0.2 3,-0.1 355,-0.1 356,-0.0 0.848 123.8 30.5 -69.7 -30.2 -24.8 49.8 -2.0 13 43 A T S S+ 0 0 115 18,-0.1 2,-0.1 1,-0.1 18,-0.0 0.920 122.4 10.7 -88.5 -85.6 -23.5 53.0 -3.6 14 44 A Q - 0 0 89 17,-0.2 -3,-2.4 -4,-0.0 2,-0.4 -0.185 59.8-132.4 -94.6 178.5 -20.5 52.5 -6.0 15 45 A T E +B 10 0B 50 -5,-0.2 -5,-0.2 -2,-0.1 97,-0.2 -0.993 34.8 146.5-139.1 127.0 -18.6 49.6 -7.6 16 46 A F E -B 9 0B 4 -7,-1.8 -7,-1.2 -2,-0.4 2,-0.2 -0.533 38.1 -87.0-137.1-157.9 -14.8 49.2 -7.6 17 47 A L E -B 8 0B 0 95,-3.1 11,-0.4 -9,-0.2 2,-0.3 -0.773 19.5-156.1-124.4 165.9 -12.0 46.5 -7.5 18 48 A A E -B 7 0B 0 -11,-2.3 -11,-3.4 -2,-0.2 2,-0.4 -0.972 8.6-156.2-146.5 131.1 -10.0 44.5 -4.9 19 49 A T E -BD 6 26B 0 7,-2.3 7,-2.6 94,-0.4 2,-0.6 -0.929 11.6-138.0-117.2 130.6 -6.6 42.8 -5.3 20 50 A C E + D 0 25B 0 -15,-2.5 47,-2.7 -2,-0.4 2,-0.4 -0.701 29.4 165.4 -89.3 114.7 -5.1 39.8 -3.4 21 51 A I E > -eD 67 24B 3 3,-2.2 3,-0.9 -2,-0.6 47,-0.1 -0.993 68.6 -9.6-131.1 124.3 -1.4 40.3 -2.4 22 52 A N T 3 S- 0 0 75 45,-0.9 -1,-0.1 -2,-0.4 46,-0.1 0.910 128.4 -49.6 53.1 54.8 0.2 38.0 0.2 23 53 A G T 3 S+ 0 0 45 1,-0.1 37,-1.8 36,-0.1 2,-0.4 0.546 119.0 97.4 68.7 10.3 -2.9 36.2 1.5 24 54 A V E < -DF 21 59B 4 -3,-0.9 -3,-2.2 35,-0.3 2,-0.7 -0.997 69.4-131.4-136.4 133.0 -4.9 39.4 2.0 25 55 A C E -DF 20 58B 2 33,-2.3 33,-1.9 -2,-0.4 2,-0.3 -0.762 31.9-165.0 -84.2 112.6 -7.5 41.2 -0.2 26 56 A W E +DF 19 57B 0 -7,-2.6 -7,-2.3 -2,-0.7 2,-0.3 -0.754 17.7 150.4-105.4 149.3 -6.7 44.9 -0.5 27 57 A T E - F 0 56B 0 29,-1.8 29,-1.8 -2,-0.3 2,-0.3 -0.917 45.7 -70.2-158.1 178.2 -8.7 47.9 -1.7 28 58 A V E >> - F 0 55B 0 -11,-0.4 4,-1.6 -2,-0.3 3,-1.3 -0.588 27.0-139.0 -83.4 141.3 -9.2 51.6 -1.3 29 59 A Y H 3> S+ 0 0 71 25,-1.3 4,-0.8 1,-0.3 -1,-0.1 0.818 100.0 68.0 -66.0 -31.9 -10.7 53.2 1.8 30 60 A H H 34 S+ 0 0 81 24,-0.2 -1,-0.3 1,-0.2 25,-0.0 0.518 109.1 36.3 -67.9 -5.3 -12.7 55.7 -0.3 31 61 A G H <4 S+ 0 0 1 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.2 0.740 132.8 19.7-111.0 -45.6 -14.8 52.8 -1.6 32 62 A A H >< S+ 0 0 0 -4,-1.6 3,-1.2 1,-0.2 2,-0.5 0.840 77.4 179.6 -94.6 -44.5 -15.2 50.4 1.3 33 63 A G T 3< S- 0 0 12 -4,-0.8 -1,-0.2 -5,-0.4 -2,-0.1 -0.651 72.7 -22.3 79.9-124.0 -14.4 52.6 4.4 34 64 A T T 3 S+ 0 0 110 -2,-0.5 12,-0.3 22,-0.1 -1,-0.2 0.237 104.9 134.1-105.6 14.0 -14.7 50.6 7.6 35 65 A R < - 0 0 78 -3,-1.2 2,-0.2 1,-0.1 11,-0.2 0.094 50.3-125.2 -62.3 167.3 -17.0 48.0 6.0 36 66 A T E -i 367 0C 28 330,-0.6 332,-3.3 9,-0.1 2,-0.4 -0.706 20.0-118.3-110.5 159.0 -16.9 44.2 6.2 37 67 A I E -iJ 368 44C 7 7,-1.6 7,-2.5 -2,-0.2 2,-0.2 -0.828 27.7-117.8 -99.0 148.4 -16.8 41.6 3.3 38 68 A A + 0 0 45 330,-2.0 332,-0.1 -2,-0.4 -1,-0.0 -0.572 38.1 165.3 -83.8 138.2 -19.6 39.1 2.8 39 69 A S > - 0 0 47 3,-0.3 3,-1.8 -2,-0.2 330,-0.0 -0.943 50.6-105.7-144.8 156.7 -18.8 35.4 3.1 40 70 A P T 3 S+ 0 0 119 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.621 120.9 53.0 -63.9 -10.4 -21.2 32.4 3.4 41 71 A K T 3 S- 0 0 188 1,-0.4 -3,-0.0 0, 0.0 0, 0.0 0.389 125.0 -81.4-102.8 1.2 -20.2 32.1 7.1 42 72 A G < - 0 0 27 -3,-1.8 -1,-0.4 2,-0.0 -3,-0.3 -0.661 67.5 -31.5 125.2 177.7 -21.0 35.7 7.9 43 73 A P - 0 0 97 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.472 56.2-142.9 -70.5 135.7 -19.4 39.3 7.7 44 74 A V B -J 37 0C 44 -7,-2.5 -7,-1.6 -2,-0.2 3,-0.1 -0.924 10.9-130.7-109.5 124.8 -15.6 39.4 8.0 45 75 A I - 0 0 128 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.275 33.4 -94.5 -67.6 150.8 -13.9 42.3 9.9 46 76 A Q - 0 0 23 -12,-0.3 12,-0.3 -11,-0.2 3,-0.1 -0.379 22.8-157.4 -67.9 140.1 -11.0 44.1 8.3 47 77 A M S S+ 0 0 106 10,-2.9 2,-0.3 1,-0.3 11,-0.2 0.748 82.4 20.7 -85.4 -35.6 -7.5 42.9 9.2 48 78 A Y E +G 57 0B 51 9,-2.0 9,-2.4 2,-0.0 -1,-0.3 -0.990 58.8 179.0-137.1 144.0 -5.9 46.3 8.4 49 79 A T E +G 56 0B 73 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.862 5.0 172.2-147.9 103.7 -7.3 49.8 8.1 50 80 A N E > -G 55 0B 44 5,-2.5 5,-2.4 -2,-0.3 4,-0.3 -0.866 6.2-177.0-118.7 94.6 -4.9 52.6 7.2 51 81 A V T 5S+ 0 0 92 -2,-0.6 3,-0.3 1,-0.2 -1,-0.1 0.743 78.9 56.7 -63.1 -27.0 -7.0 55.8 6.6 52 82 A D T 5S+ 0 0 151 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.885 110.1 39.9 -75.6 -40.4 -3.9 57.9 5.6 53 83 A Q T 5S- 0 0 61 -3,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.335 113.5-114.7 -91.3 8.2 -2.6 55.7 2.8 54 84 A D T 5 + 0 0 18 -4,-0.3 -25,-1.3 -3,-0.3 2,-0.4 0.782 68.7 147.6 59.9 38.3 -6.2 55.1 1.5 55 85 A L E < +FG 28 50B 1 -5,-2.4 -5,-2.5 -27,-0.2 2,-0.3 -0.824 27.2 171.1-113.2 141.2 -5.8 51.4 2.4 56 86 A V E -FG 27 49B 0 -29,-1.8 -29,-1.8 -2,-0.4 2,-0.3 -0.976 9.8-173.0-140.7 145.4 -8.1 48.6 3.6 57 87 A G E +FG 26 48B 0 -9,-2.4 -10,-2.9 -2,-0.3 -9,-2.0 -0.973 11.8 173.3-152.2 135.5 -7.5 44.9 4.0 58 88 A W E -F 25 0B 0 -33,-1.9 -33,-2.3 -2,-0.3 -12,-0.1 -0.833 49.8 -80.8-126.9 162.4 -9.5 41.7 4.8 59 89 A P E -F 24 0B 50 0, 0.0 -35,-0.3 0, 0.0 -36,-0.1 -0.430 64.0 -86.0 -68.1 144.6 -8.3 38.0 4.6 60 90 A A - 0 0 35 -37,-1.8 3,-0.1 1,-0.1 4,-0.1 -0.241 48.9-133.3 -52.1 127.5 -8.4 36.6 1.1 61 91 A P > - 0 0 29 0, 0.0 3,-0.6 0, 0.0 2,-0.2 -0.048 31.7 -74.8 -73.6-178.2 -11.8 35.1 0.1 62 92 A Q T 3 S+ 0 0 146 1,-0.2 3,-0.1 -59,-0.0 0, 0.0 -0.547 115.6 34.2 -80.3 143.9 -12.7 31.8 -1.5 63 93 A G T 3 S+ 0 0 29 1,-0.3 -59,-1.9 -2,-0.2 2,-0.3 0.752 100.6 113.7 82.4 25.7 -12.0 31.5 -5.2 64 94 A S B < -a 4 0A 14 -3,-0.6 2,-0.3 -61,-0.3 -1,-0.3 -0.896 44.6-169.8-130.3 157.6 -9.0 33.7 -5.0 65 95 A R - 0 0 102 -61,-1.7 -45,-0.3 -2,-0.3 2,-0.2 -0.985 27.8-109.7-143.5 146.9 -5.2 33.5 -5.3 66 96 A S - 0 0 44 -2,-0.3 2,-0.3 -47,-0.1 -45,-0.3 -0.529 14.3-134.6 -89.8 146.7 -2.4 36.0 -4.4 67 97 A L B -e 21 0B 14 -47,-2.7 -45,-0.9 -2,-0.2 55,-0.1 -0.728 24.8-127.1 -89.7 138.9 -0.1 38.2 -6.5 68 98 A T - 0 0 62 -2,-0.3 55,-1.7 -47,-0.1 2,-0.0 -0.697 30.8-106.5 -88.8 137.2 3.5 38.2 -5.5 69 99 A P B -k 123 0D 15 0, 0.0 55,-0.2 0, 0.0 -1,-0.1 -0.336 40.8 -94.9 -64.3 148.6 5.1 41.8 -4.9 70 100 A C + 0 0 24 53,-2.6 53,-0.0 1,-0.1 47,-0.0 -0.344 40.3 170.6 -66.0 138.4 7.5 43.2 -7.5 71 101 A T + 0 0 65 -2,-0.1 -1,-0.1 215,-0.0 53,-0.0 0.315 64.6 75.7-127.6 2.2 11.2 42.7 -7.0 72 102 A C S S- 0 0 25 2,-0.0 -2,-0.0 189,-0.0 202,-0.0 0.576 84.1-138.2 -93.1 -12.8 12.6 43.9 -10.4 73 103 A G + 0 0 62 1,-0.2 2,-0.1 2,-0.0 51,-0.0 0.737 40.1 167.9 61.2 27.6 12.1 47.7 -9.9 74 104 A S - 0 0 20 1,-0.1 -1,-0.2 2,-0.1 -2,-0.0 -0.341 34.7-154.8 -73.4 152.8 10.8 48.2 -13.5 75 105 A S S S+ 0 0 45 1,-0.1 16,-2.5 2,-0.1 2,-1.1 0.382 72.4 94.0-106.0 -1.9 9.2 51.4 -14.6 76 106 A D E +L 90 0D 70 14,-0.2 14,-0.2 12,-0.0 2,-0.2 -0.794 61.9 178.0 -94.7 90.3 7.2 49.9 -17.4 77 107 A L E -L 89 0D 1 12,-2.5 12,-2.9 -2,-1.1 2,-0.3 -0.496 20.1-150.6 -95.5 161.6 3.9 49.3 -15.5 78 108 A Y E -LM 88 117D 33 39,-1.7 39,-2.9 10,-0.2 2,-0.4 -0.941 6.9-149.0-138.7 118.6 0.5 47.8 -16.8 79 109 A L E -LM 87 116D 0 8,-2.7 8,-2.6 -2,-0.3 2,-0.5 -0.705 6.4-151.6 -90.0 134.1 -2.9 48.7 -15.4 80 110 A V E -L 86 0D 0 35,-1.7 6,-0.2 -2,-0.4 47,-0.1 -0.910 16.3-153.3-106.6 124.6 -5.7 46.1 -15.4 81 111 A T > - 0 0 0 4,-2.3 3,-1.0 -2,-0.5 27,-0.1 -0.255 31.8-101.1 -89.7 179.3 -9.3 47.5 -15.6 82 112 A R T 3 S+ 0 0 50 1,-0.2 -1,-0.1 27,-0.1 26,-0.1 0.621 125.5 53.1 -73.5 -15.3 -12.7 46.2 -14.4 83 113 A H T 3 S- 0 0 101 24,-0.2 -1,-0.2 2,-0.1 277,-0.2 0.359 122.3-108.8 -97.3 -2.7 -13.4 45.2 -18.0 84 114 A A < + 0 0 14 -3,-1.0 2,-0.2 1,-0.3 -2,-0.1 0.660 69.5 145.9 77.6 25.5 -10.1 43.2 -18.1 85 115 A D - 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