==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-APR-10 2XCN . COMPND 2 MOLECULE: NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR X.LI,Y.-K.ZHANG,Y.LIU,C.Z.DING,Q.LI,Y.ZHOU,J.J.PLATTNER,S.J. . 370 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 66.2 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 . 139 37.6 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 . 6 1.6 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 . 22 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 6.2 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 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 . 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 . 2 3 7 2 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 2 0 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 63 0, 0.0 2,-0.1 0, 0.0 300,-0.1 0.000 360.0 360.0 360.0 129.8 34.4 24.0 21.7 2 2 A P - 0 0 18 0, 0.0 2,-0.6 0, 0.0 299,-0.2 0.460 360.0-141.1 -70.9 144.7 34.7 23.0 19.0 3 3 A I + 0 0 10 297,-3.4 2,-0.4 -2,-0.1 110,-0.1 -0.679 32.2 165.5 -76.0 117.4 31.0 22.4 19.0 4 4 A T - 0 0 14 -2,-0.6 2,-0.3 343,-0.5 345,-0.2 -0.993 11.9-169.5-134.2 144.8 30.3 19.1 17.2 5 5 A A - 0 0 14 106,-0.4 2,-0.3 -2,-0.4 342,-0.2 -0.929 9.7-168.8-132.2 150.3 27.0 17.1 17.2 6 6 A Y E -A 346 0A 21 340,-0.9 340,-2.4 -2,-0.3 2,-0.4 -0.940 15.3-136.3-133.3 165.9 25.7 13.8 16.2 7 7 A A E -A 345 0A 30 -2,-0.3 2,-0.4 338,-0.2 338,-0.2 -0.927 12.3-171.9-124.5 141.5 22.1 12.3 16.0 8 8 A Q E -A 344 0A 50 336,-2.2 336,-1.8 -2,-0.4 2,-0.3 -0.976 17.0-144.1-133.8 121.1 20.6 9.0 16.9 9 9 A Q E +A 343 0A 161 -2,-0.4 334,-0.3 334,-0.2 3,-0.1 -0.646 20.2 176.6 -72.5 136.0 17.1 7.8 16.1 10 10 A T + 0 0 41 332,-3.7 2,-0.3 -2,-0.3 333,-0.2 0.410 57.1 39.1-119.1 -3.3 15.8 5.8 19.1 11 11 A R - 0 0 41 331,-1.4 -1,-0.2 16,-0.0 2,-0.2 -0.997 64.8-130.8-153.9 152.0 12.3 5.0 18.0 12 12 A G > - 0 0 39 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 -0.577 36.9-105.1 -98.9 162.8 10.1 4.1 15.1 13 13 A L H > S+ 0 0 141 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.905 121.2 48.4 -53.2 -47.4 6.8 5.7 14.0 14 14 A L H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.949 113.0 45.8 -56.0 -51.9 4.9 2.7 15.3 15 15 A G H > S+ 0 0 26 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.777 108.5 58.8 -67.0 -27.2 6.6 2.7 18.7 16 16 A C H X S+ 0 0 10 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.934 106.9 45.9 -65.6 -47.4 6.2 6.4 19.0 17 17 A I H X S+ 0 0 81 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.970 112.0 49.3 -60.6 -54.3 2.5 6.3 18.7 18 18 A I H X S+ 0 0 94 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.886 114.9 46.6 -51.4 -40.7 2.1 3.4 21.2 19 19 A T H X S+ 0 0 10 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.860 107.6 55.8 -75.0 -38.3 4.3 5.4 23.6 20 20 A S H < S+ 0 0 6 -4,-2.6 318,-2.1 2,-0.2 -1,-0.2 0.934 113.5 42.0 -51.5 -50.0 2.5 8.6 23.1 21 21 A L H < S+ 0 0 132 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.938 120.2 39.1 -72.2 -47.0 -0.8 6.9 24.1 22 22 A T H < S- 0 0 87 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.807 90.0-147.6 -71.1 -27.2 0.5 4.9 27.1 23 23 A G < + 0 0 2 -4,-2.3 43,-1.6 -5,-0.2 2,-0.6 0.452 59.5 122.9 71.1 1.3 2.7 7.7 28.2 24 24 A R B +h 66 0B 126 -6,-0.2 2,-0.4 41,-0.2 -1,-0.2 -0.860 36.5 176.2-103.7 122.9 5.1 5.0 29.5 25 25 A D + 0 0 6 41,-2.8 43,-0.1 -2,-0.6 44,-0.1 -0.931 16.8 172.6-135.0 110.1 8.6 5.1 28.1 26 26 A K + 0 0 167 -2,-0.4 -1,-0.1 40,-0.1 40,-0.0 0.445 41.4 120.0 -99.5 -2.9 11.4 2.8 29.2 27 27 A N - 0 0 60 314,-0.1 2,-0.2 1,-0.1 -2,-0.1 -0.320 68.8-112.4 -54.0 142.6 14.1 3.8 26.6 28 28 A Q - 0 0 141 62,-0.0 2,-0.4 1,-0.0 62,-0.1 -0.544 30.7-134.2 -82.8 150.7 17.3 5.1 28.2 29 29 A V + 0 0 18 60,-0.5 2,-0.3 -2,-0.2 5,-0.0 -0.891 27.3 166.4-115.6 134.3 18.2 8.8 27.7 30 30 A E + 0 0 75 -2,-0.4 61,-0.2 3,-0.1 315,-0.2 -0.950 35.6 26.9-136.3 159.3 21.4 10.5 26.7 31 31 A G S S- 0 0 5 59,-0.4 61,-1.8 -2,-0.3 315,-0.2 -0.082 78.3 -82.5 88.2 179.2 22.7 13.9 25.5 32 32 A E S S+ 0 0 5 313,-0.9 15,-2.3 59,-0.2 2,-0.5 0.731 105.4 51.9 -99.1 -27.5 21.6 17.5 25.8 33 33 A V E -BC 46 345A 0 312,-1.7 312,-2.9 13,-0.2 2,-0.4 -0.943 67.0-157.2-116.1 135.2 19.1 17.7 23.0 34 34 A Q E -BC 45 344A 1 11,-3.2 11,-2.2 -2,-0.5 2,-0.6 -0.897 13.4-138.1-108.8 139.0 16.1 15.4 22.6 35 35 A I E -BC 44 343A 14 308,-2.6 307,-3.1 -2,-0.4 308,-1.3 -0.876 35.2-173.6 -91.1 122.1 14.3 14.8 19.3 36 36 A V E -BC 43 341A 0 7,-3.0 7,-3.1 -2,-0.6 2,-0.4 -0.928 16.2-164.9-131.1 148.4 10.6 14.7 20.2 37 37 A S E -BC 42 340A 20 303,-2.6 303,-2.6 -2,-0.3 5,-0.2 -0.977 9.1-167.9-131.2 137.8 7.3 14.0 18.5 38 38 A T - 0 0 6 3,-3.0 301,-0.1 -2,-0.4 300,-0.1 -0.372 53.3 -93.8 -91.3-173.3 3.7 14.6 19.1 39 39 A A S S+ 0 0 89 -2,-0.2 3,-0.1 298,-0.1 -22,-0.1 0.863 125.5 40.4 -68.2 -36.2 1.2 12.7 16.9 40 40 A T S S- 0 0 114 1,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.903 123.7 -0.1 -80.1 -48.8 1.1 15.8 14.6 41 41 A Q - 0 0 75 17,-0.2 -3,-3.0 96,-0.0 2,-0.4 -0.887 55.5-130.2-146.1 170.6 4.7 17.1 14.4 42 42 A T E +B 37 0A 52 -2,-0.3 -5,-0.3 -5,-0.2 2,-0.2 -0.981 33.1 141.4-134.8 142.3 8.2 16.7 15.5 43 43 A F E -B 36 0A 2 -7,-3.1 -7,-3.0 -2,-0.4 2,-0.3 -0.753 42.0 -72.9-158.7-167.3 10.7 19.1 16.9 44 44 A L E -B 35 0A 0 95,-2.8 11,-0.5 -9,-0.2 2,-0.4 -0.764 23.8-164.3-114.3 154.1 13.6 19.6 19.4 45 45 A A E -BD 34 54A 0 -11,-2.2 -11,-3.2 -2,-0.3 2,-0.4 -0.991 11.8-155.7-139.1 130.8 13.8 19.9 23.2 46 46 A T E -BD 33 53A 0 7,-2.2 7,-3.3 -2,-0.4 2,-0.6 -0.875 9.9-137.7-115.7 133.8 16.8 21.3 25.0 47 47 A C E + D 0 52A 0 -15,-2.3 47,-3.0 -2,-0.4 2,-0.4 -0.793 29.9 165.4 -91.8 119.0 18.0 20.6 28.6 48 48 A I E > -eD 94 51A 1 3,-2.6 3,-1.8 -2,-0.6 47,-0.2 -0.997 66.4 -10.5-131.5 130.8 19.2 23.6 30.4 49 49 A N T 3 S- 0 0 67 45,-1.6 -1,-0.1 -2,-0.4 46,-0.1 0.922 127.6 -51.5 52.8 53.9 19.7 23.7 34.2 50 50 A G T 3 S+ 0 0 46 1,-0.1 37,-2.1 44,-0.1 2,-0.4 0.431 118.8 103.3 66.6 -0.5 18.0 20.4 35.0 51 51 A V E < -DF 48 86A 8 -3,-1.8 -3,-2.6 35,-0.3 2,-0.8 -0.938 66.9-136.8-115.3 139.8 14.8 21.3 33.0 52 52 A C E -DF 47 85A 1 33,-3.6 33,-2.0 -2,-0.4 -5,-0.3 -0.816 30.9-168.8 -96.1 107.4 13.9 20.0 29.5 53 53 A W E +DF 46 84A 0 -7,-3.3 -7,-2.2 -2,-0.8 2,-0.3 -0.614 15.7 154.7 -99.5 154.7 12.7 23.0 27.5 54 54 A T E -DF 45 83A 0 29,-2.0 29,-2.0 -9,-0.2 2,-0.2 -0.967 47.9 -69.9-162.7 172.6 10.9 23.2 24.2 55 55 A V E >> - F 0 82A 0 -11,-0.5 4,-2.2 -2,-0.3 3,-1.0 -0.455 29.8-143.2 -73.5 139.0 8.6 25.4 22.2 56 56 A Y H 3> S+ 0 0 63 25,-1.7 4,-3.3 1,-0.2 26,-0.2 0.856 100.4 65.4 -66.2 -37.7 5.0 25.6 23.3 57 57 A H H 34 S+ 0 0 84 24,-0.4 -1,-0.2 1,-0.2 25,-0.1 0.615 111.2 38.8 -65.3 -10.6 3.8 25.8 19.7 58 58 A G H <4 S+ 0 0 2 -3,-1.0 -2,-0.2 23,-0.2 -1,-0.2 0.830 127.2 28.9 -95.3 -55.6 5.1 22.2 19.5 59 59 A A H >< S- 0 0 0 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.714 79.1-173.3 -79.9 -23.3 4.2 20.7 22.8 60 60 A G T 3< S- 0 0 16 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.1 -0.427 70.3 -37.8 50.1-129.0 1.1 22.7 23.7 61 61 A T T 3 S+ 0 0 104 -2,-0.1 -1,-0.2 22,-0.1 12,-0.2 -0.034 99.4 141.4-110.9 28.9 0.2 21.6 27.2 62 62 A R < - 0 0 30 -3,-1.9 2,-0.1 1,-0.1 276,-0.1 -0.275 50.1-120.6 -75.6 155.8 1.2 17.9 26.9 63 63 A T - 0 0 34 9,-0.1 276,-3.2 10,-0.0 2,-0.5 -0.425 29.3-119.4 -73.5 164.3 2.8 15.6 29.3 64 64 A I B -Ij 71 339C 8 7,-1.9 7,-1.2 274,-0.2 2,-0.2 -0.933 24.9-114.8-108.4 135.4 6.1 13.9 28.4 65 65 A A + 0 0 5 274,-2.9 276,-0.3 -2,-0.5 -41,-0.2 -0.502 47.6 169.5 -65.3 128.7 6.3 10.1 28.2 66 66 A S B > -h 24 0B 22 -43,-1.6 -41,-2.8 -2,-0.2 3,-1.9 -0.838 52.9 -91.1-135.1 170.2 8.7 8.9 30.9 67 67 A P T 3 S+ 0 0 72 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.757 129.6 44.3 -51.4 -26.2 9.8 5.7 32.6 68 68 A K T 3 S- 0 0 179 1,-0.5 -44,-0.1 -43,-0.1 -42,-0.1 -0.063 125.0 -96.3-111.2 32.6 7.1 6.3 35.1 69 69 A G S < S- 0 0 2 -3,-1.9 -1,-0.5 -46,-0.1 -46,-0.2 -0.252 79.2 -4.9 79.1-175.5 4.4 7.3 32.7 70 70 A P - 0 0 70 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.075 62.3-152.4 -53.7 144.3 3.3 10.8 31.6 71 71 A V B -I 64 0C 44 -7,-1.2 -7,-1.9 15,-0.0 3,-0.1 -0.992 13.4-127.1-127.7 127.4 5.0 13.8 33.4 72 72 A I - 0 0 138 -2,-0.4 -9,-0.1 -9,-0.2 -10,-0.1 -0.336 33.9 -97.9 -72.6 152.0 3.3 17.2 33.8 73 73 A Q - 0 0 21 -12,-0.2 12,-0.3 1,-0.1 -1,-0.1 -0.393 22.6-155.1 -64.9 143.4 5.1 20.4 32.6 74 74 A M S S+ 0 0 90 10,-2.5 2,-0.3 1,-0.3 11,-0.2 0.770 80.8 24.9 -79.7 -35.9 6.9 22.3 35.4 75 75 A Y E +G 84 0A 53 9,-1.3 9,-2.5 -3,-0.0 2,-0.3 -0.974 60.8 178.8-136.3 144.5 6.6 25.5 33.5 76 76 A T E +G 83 0A 72 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.972 6.4 168.5-147.9 128.4 4.4 27.0 30.8 77 77 A N E >>> -G 82 0A 30 5,-2.4 5,-2.1 -2,-0.3 4,-1.2 -0.708 9.4-174.2-146.2 88.2 4.6 30.4 29.3 78 78 A V T 345S+ 0 0 81 -2,-0.3 -1,-0.1 1,-0.2 -21,-0.1 0.799 84.5 54.4 -54.2 -35.5 2.4 30.7 26.2 79 79 A D T 345S+ 0 0 147 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.836 109.5 43.9 -75.4 -36.8 3.7 34.2 25.4 80 80 A Q T <45S- 0 0 47 -3,-0.5 -1,-0.2 2,-0.1 -2,-0.2 0.669 110.0-127.4 -68.7 -18.3 7.3 33.2 25.3 81 81 A D T <5 + 0 0 23 -4,-1.2 -25,-1.7 1,-0.3 -24,-0.4 0.857 66.0 138.3 66.8 42.2 6.1 30.2 23.3 82 82 A L E < +FG 55 77A 1 -5,-2.1 -5,-2.4 -27,-0.3 2,-0.3 -0.897 33.7 178.9-129.8 145.1 8.0 28.2 25.9 83 83 A V E -FG 54 76A 0 -29,-2.0 -29,-2.0 -2,-0.3 2,-0.4 -0.993 7.2-160.5-148.1 149.2 7.5 25.0 27.9 84 84 A G E +FG 53 75A 0 -9,-2.5 -10,-2.5 -2,-0.3 -9,-1.3 -0.987 11.8 177.0-141.1 140.3 9.3 22.9 30.4 85 85 A W E -F 52 0A 0 -33,-2.0 -33,-3.6 -2,-0.4 2,-0.3 -0.898 50.9 -85.2-123.7 161.9 9.5 19.4 32.0 86 86 A P E -F 51 0A 58 0, 0.0 -35,-0.3 0, 0.0 3,-0.1 -0.540 61.8 -96.4 -66.1 126.6 12.0 18.1 34.5 87 87 A A - 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