==== 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 22-APR-10 2XCF . 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) . 16691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 65.1 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 . 138 37.3 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 . 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 . 22 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 3 0 0 2 0 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 . 2 3 8 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 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 52 0, 0.0 2,-0.2 0, 0.0 300,-0.1 0.000 360.0 360.0 360.0 131.3 34.4 24.3 21.2 2 2 A P - 0 0 19 0, 0.0 2,-0.5 0, 0.0 299,-0.2 0.519 360.0-138.9 -65.8 146.4 34.8 23.4 18.6 3 3 A I + 0 0 9 297,-3.5 2,-0.3 -2,-0.2 110,-0.1 -0.679 33.0 166.8 -74.9 122.4 31.0 22.7 18.7 4 4 A T - 0 0 15 343,-0.6 2,-0.3 -2,-0.5 345,-0.3 -0.994 11.3-169.6-138.9 155.2 30.2 19.5 17.0 5 5 A A - 0 0 14 106,-0.4 2,-0.3 -2,-0.3 342,-0.2 -0.968 11.0-169.3-144.3 142.5 27.1 17.3 17.0 6 6 A Y E -A 346 0A 20 340,-1.3 340,-2.4 -2,-0.3 2,-0.3 -0.965 15.7-140.1-130.1 154.4 25.7 14.0 16.0 7 7 A A E -A 345 0A 29 -2,-0.3 2,-0.3 103,-0.2 338,-0.2 -0.833 12.2-172.6-109.3 148.1 22.1 12.6 15.9 8 8 A Q E -A 344 0A 41 336,-2.2 336,-2.3 -2,-0.3 2,-0.4 -0.985 17.7-140.8-136.8 132.8 20.7 9.1 16.8 9 9 A Q E +A 343 0A 163 -2,-0.3 334,-0.3 334,-0.2 3,-0.1 -0.783 20.4 176.1 -89.1 130.6 17.2 7.9 16.2 10 10 A T + 0 0 43 332,-3.1 2,-0.3 -2,-0.4 333,-0.2 0.535 60.4 33.2-112.1 -10.9 15.9 5.8 19.1 11 11 A R - 0 0 43 331,-1.6 -1,-0.2 16,-0.0 2,-0.2 -0.996 63.1-141.7-147.2 145.7 12.3 5.1 18.0 12 12 A G > - 0 0 38 -2,-0.3 4,-2.0 -3,-0.1 5,-0.2 -0.511 43.0 -86.1 -99.2 175.4 10.3 4.4 14.8 13 13 A L H > S+ 0 0 150 1,-0.2 4,-2.4 2,-0.2 3,-0.2 0.879 122.7 46.2 -44.0 -58.7 6.7 5.5 13.9 14 14 A L H > S+ 0 0 128 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.914 113.1 47.6 -57.6 -48.6 4.8 2.7 15.5 15 15 A G H > S+ 0 0 25 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.798 109.9 54.8 -64.4 -29.9 6.6 2.8 18.8 16 16 A C H X S+ 0 0 14 -4,-2.0 4,-3.7 2,-0.2 -2,-0.2 0.978 109.8 45.9 -67.5 -54.2 6.3 6.5 19.0 17 17 A I H X S+ 0 0 83 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.952 114.7 46.8 -51.2 -53.9 2.5 6.3 18.6 18 18 A I H X S+ 0 0 94 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.944 115.3 45.9 -58.5 -46.3 2.1 3.5 21.1 19 19 A T H X S+ 0 0 8 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.871 107.8 59.3 -63.8 -38.6 4.4 5.4 23.6 20 20 A S H < S+ 0 0 9 -4,-3.7 318,-2.4 2,-0.2 -1,-0.2 0.932 111.3 39.4 -53.0 -48.1 2.5 8.6 22.9 21 21 A L H < S+ 0 0 138 -4,-2.1 -2,-0.2 316,-0.2 -1,-0.2 0.911 122.0 40.8 -72.6 -43.0 -0.8 7.0 24.1 22 22 A T H < S- 0 0 81 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.777 90.2-148.0 -72.5 -28.4 0.5 5.0 27.0 23 23 A G < + 0 0 0 -4,-2.4 43,-1.6 -5,-0.2 2,-0.6 0.601 58.2 124.4 61.2 15.4 2.9 7.9 28.1 24 24 A R B +h 66 0B 126 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.927 35.1 176.4-110.5 119.4 5.3 5.2 29.3 25 25 A D + 0 0 7 41,-2.5 44,-0.1 -2,-0.6 43,-0.1 -0.957 13.9 174.9-127.3 110.6 8.8 5.3 27.9 26 26 A K + 0 0 176 -2,-0.5 -1,-0.1 41,-0.1 40,-0.0 0.493 43.5 119.8 -92.1 -7.5 11.4 2.8 29.1 27 27 A N - 0 0 62 1,-0.1 2,-0.2 314,-0.1 -2,-0.1 -0.188 69.6-108.1 -57.1 147.3 14.2 3.9 26.7 28 28 A Q - 0 0 138 62,-0.0 2,-0.5 1,-0.0 -1,-0.1 -0.570 31.5-139.5 -79.8 142.5 17.5 5.2 28.0 29 29 A V + 0 0 17 60,-0.5 2,-0.3 -2,-0.2 5,-0.0 -0.908 27.7 162.5-109.4 128.9 18.1 8.9 27.6 30 30 A E + 0 0 71 -2,-0.5 61,-0.2 3,-0.1 315,-0.1 -0.905 33.6 36.8-133.7 164.8 21.4 10.5 26.6 31 31 A G S S- 0 0 7 59,-0.4 61,-1.8 -2,-0.3 315,-0.2 0.015 76.9 -89.3 88.5 172.2 22.6 13.9 25.3 32 32 A E S S+ 0 0 7 313,-0.9 15,-2.8 59,-0.2 2,-0.4 0.685 105.9 49.7 -94.4 -27.8 21.7 17.5 25.7 33 33 A V E -BC 46 345A 0 312,-1.8 312,-2.9 13,-0.2 2,-0.4 -0.968 69.6-154.5-122.2 129.9 19.1 17.9 23.0 34 34 A Q E -BC 45 344A 1 11,-3.1 11,-2.3 -2,-0.4 2,-0.5 -0.879 13.3-136.9-105.1 133.2 16.1 15.5 22.5 35 35 A I E -BC 44 343A 15 308,-2.3 307,-2.3 -2,-0.4 308,-1.5 -0.808 35.8-167.8 -83.5 127.1 14.4 14.9 19.2 36 36 A V E -BC 43 341A 0 7,-3.4 7,-2.6 -2,-0.5 2,-0.4 -0.903 14.3-170.0-129.3 148.7 10.7 14.9 20.1 37 37 A S E -BC 42 340A 21 303,-2.6 303,-2.7 -2,-0.3 5,-0.2 -0.980 10.5-174.7-136.6 148.0 7.4 14.1 18.4 38 38 A T - 0 0 7 3,-2.9 301,-0.1 -2,-0.4 -21,-0.1 -0.650 57.4 -82.2-111.8-175.7 3.7 14.3 18.8 39 39 A A S S+ 0 0 89 -2,-0.2 3,-0.1 1,-0.2 -22,-0.1 0.780 128.5 19.2 -54.0 -29.7 1.0 12.7 16.5 40 40 A T S S+ 0 0 116 1,-0.2 2,-0.4 18,-0.1 -1,-0.2 0.528 121.1 46.5-123.6 -14.0 1.4 15.7 14.1 41 41 A Q - 0 0 78 17,-0.1 -3,-2.9 2,-0.0 2,-0.4 -0.993 49.4-162.7-140.5 141.7 4.7 17.5 14.7 42 42 A T E +B 37 0A 53 -2,-0.4 -5,-0.2 -5,-0.2 2,-0.2 -0.977 32.7 132.4-120.6 142.0 8.4 16.7 15.3 43 43 A F E -B 36 0A 7 -7,-2.6 -7,-3.4 -2,-0.4 2,-0.3 -0.809 45.8 -75.3-164.9-165.0 10.8 19.2 16.8 44 44 A L E -B 35 0A 0 95,-2.5 11,-0.4 -2,-0.2 2,-0.4 -0.813 19.5-162.4-121.2 152.5 13.5 19.7 19.5 45 45 A A E -B 34 0A 0 -11,-2.3 -11,-3.1 -2,-0.3 2,-0.5 -0.997 13.5-156.2-132.1 131.3 13.8 20.0 23.3 46 46 A T E -BD 33 53A 0 7,-2.3 7,-2.8 94,-0.4 2,-0.6 -0.909 11.7-135.7-113.6 130.7 17.0 21.3 24.9 47 47 A C E + D 0 52A 0 -15,-2.8 47,-2.9 -2,-0.5 2,-0.4 -0.753 30.1 168.7 -85.2 115.6 18.0 20.6 28.5 48 48 A I E > -eD 94 51A 2 3,-2.7 3,-1.3 -2,-0.6 47,-0.2 -0.990 66.8 -14.5-129.3 122.4 19.2 23.7 30.4 49 49 A N T 3 S- 0 0 84 45,-1.7 -1,-0.1 -2,-0.4 3,-0.1 0.916 128.7 -47.8 51.8 53.5 19.8 23.7 34.2 50 50 A G T 3 S+ 0 0 43 1,-0.2 37,-2.5 44,-0.1 2,-0.4 0.391 119.4 103.6 75.6 -2.1 18.0 20.5 34.9 51 51 A V E < -DF 48 86A 7 -3,-1.3 -3,-2.7 35,-0.2 2,-0.8 -0.931 65.1-138.7-115.6 139.5 15.0 21.4 32.9 52 52 A C E -DF 47 85A 0 33,-3.0 33,-2.2 -2,-0.4 -5,-0.3 -0.827 30.0-168.4 -97.3 109.5 14.0 20.2 29.4 53 53 A W E +DF 46 84A 2 -7,-2.8 -7,-2.3 -2,-0.8 2,-0.3 -0.658 16.2 151.0-103.0 149.6 12.7 23.1 27.4 54 54 A T E - F 0 83A 1 29,-2.1 29,-2.3 -2,-0.2 2,-0.3 -0.918 46.1 -68.2-159.3-179.3 10.9 23.3 24.0 55 55 A V E >> - F 0 82A 1 -11,-0.4 4,-2.5 -2,-0.3 3,-1.0 -0.590 25.8-142.8 -83.4 141.0 8.4 25.4 22.1 56 56 A Y H 3> S+ 0 0 66 25,-1.0 4,-3.1 -2,-0.3 26,-0.1 0.875 99.5 65.7 -65.8 -38.3 4.7 25.7 23.0 57 57 A H H 34 S+ 0 0 90 24,-0.2 -1,-0.2 1,-0.2 25,-0.1 0.624 113.8 33.3 -64.4 -10.8 3.6 25.8 19.4 58 58 A G H <4 S+ 0 0 1 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.753 128.4 32.8-105.1 -46.0 4.9 22.2 19.2 59 59 A A H >< S- 0 0 0 -4,-2.5 3,-2.0 1,-0.2 -3,-0.2 0.716 77.7-174.9 -83.2 -21.6 4.2 20.7 22.6 60 60 A G T 3< S- 0 0 13 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.1 -0.353 70.4 -40.6 49.3-134.7 1.0 22.6 23.6 61 61 A T T 3 S+ 0 0 90 15,-0.1 12,-0.4 22,-0.1 -1,-0.2 0.212 100.3 143.3-101.8 15.0 0.2 21.6 27.2 62 62 A R < - 0 0 38 -3,-2.0 11,-0.2 1,-0.1 276,-0.1 -0.027 49.2-122.0 -62.3 153.2 1.1 18.0 26.6 63 63 A T - 0 0 36 273,-0.2 276,-3.5 9,-0.1 2,-0.4 -0.396 24.9-121.1 -76.5 168.0 2.8 15.7 29.0 64 64 A I B -Ij 71 339C 9 7,-2.1 7,-1.6 274,-0.2 276,-0.2 -0.959 25.2-115.9-111.1 134.4 6.1 14.0 28.2 65 65 A A + 0 0 4 274,-2.8 276,-0.2 -2,-0.4 -41,-0.2 -0.455 45.2 167.4 -64.4 139.0 6.4 10.2 28.2 66 66 A S B > -h 24 0B 21 -43,-1.6 -41,-2.5 3,-0.1 3,-1.8 -0.881 53.1 -89.4-146.1 174.8 8.8 8.9 30.8 67 67 A P T 3 S+ 0 0 83 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.703 127.6 45.0 -64.9 -14.6 9.8 5.6 32.5 68 68 A K T 3 S- 0 0 187 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.1 0.049 124.7 -92.3-114.4 22.1 7.1 6.3 35.2 69 69 A G S < S- 0 0 1 -3,-1.8 -1,-0.6 -46,-0.1 -46,-0.2 -0.422 79.5 -10.0 92.1-173.2 4.3 7.3 32.8 70 70 A P - 0 0 73 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.196 60.1-152.4 -63.0 147.8 3.4 10.8 31.7 71 71 A V B -I 64 0C 41 -7,-1.6 -7,-2.1 15,-0.0 2,-0.2 -0.977 14.6-127.7-125.6 134.0 5.0 13.8 33.3 72 72 A I - 0 0 130 -2,-0.4 -9,-0.1 -9,-0.2 -10,-0.1 -0.499 32.0 -94.1 -85.0 147.8 3.4 17.2 33.5 73 73 A Q - 0 0 22 -12,-0.4 12,-0.3 -2,-0.2 -1,-0.1 -0.281 23.2-158.4 -54.5 141.0 5.0 20.4 32.4 74 74 A M S S+ 0 0 95 10,-3.0 2,-0.3 1,-0.3 11,-0.2 0.692 79.6 26.7 -86.0 -30.5 6.8 22.4 35.1 75 75 A Y E +G 84 0A 50 9,-1.7 9,-2.0 2,-0.0 2,-0.3 -0.996 60.3 177.6-138.5 142.0 6.5 25.7 33.1 76 76 A T E +G 83 0A 69 -2,-0.3 7,-0.2 7,-0.2 2,-0.2 -0.980 6.5 166.7-146.0 131.2 4.2 27.0 30.5 77 77 A N E >> -G 82 0A 44 5,-2.2 5,-2.1 -2,-0.3 4,-1.0 -0.665 8.7-176.7-150.9 86.0 4.3 30.5 28.9 78 78 A V T 45S+ 0 0 85 1,-0.2 3,-0.3 3,-0.2 -1,-0.1 0.816 84.2 54.5 -52.6 -41.3 2.2 30.8 25.8 79 79 A D T 45S+ 0 0 142 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.951 113.3 40.8 -62.9 -49.8 3.3 34.4 25.0 80 80 A Q T 45S- 0 0 57 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.2 0.574 109.8-124.8 -73.3 -11.0 7.0 33.5 25.1 81 81 A D T <5 + 0 0 21 -4,-1.0 -25,-1.0 -3,-0.3 2,-0.4 0.859 65.3 137.7 67.6 42.5 6.2 30.2 23.1 82 82 A L E < +FG 55 77A 1 -5,-2.1 -5,-2.2 -27,-0.3 2,-0.3 -0.924 31.2 171.8-132.2 141.4 7.9 28.3 25.8 83 83 A V E -FG 54 76A 0 -29,-2.3 -29,-2.1 -2,-0.4 2,-0.3 -0.963 9.6-167.2-142.0 151.2 7.3 25.0 27.8 84 84 A G E -FG 53 75A 0 -9,-2.0 -10,-3.0 -2,-0.3 -9,-1.7 -0.993 8.8-177.5-146.3 145.3 9.5 23.0 30.2 85 85 A W E -F 52 0A 0 -33,-2.2 -33,-3.0 -2,-0.3 -12,-0.1 -0.875 49.5 -81.6-125.2 161.0 9.5 19.6 31.9 86 86 A P E -F 51 0A 61 0, 0.0 -35,-0.2 0, 0.0 3,-0.1 -0.476 62.4 -97.5 -60.7 136.7 12.0 18.2 34.5 87 87 A A - 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