==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE REGULATOR 02-AUG-10 2XNI . COMPND 2 MOLECULE: NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR X.LI,Y.-K.ZHANG,Y.LIU,C.Z.DING,Y.ZHOU,Q.LI,J.J.PLATTNER,S.J. . 371 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17321.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 249 67.1 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 . 142 38.3 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 . 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 . 24 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.5 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 1 1 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 . 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 . 0 3 9 2 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 0 A G 0 0 90 0, 0.0 3,-0.1 0, 0.0 149,-0.0 0.000 360.0 360.0 360.0-122.9 33.7 23.4 25.6 2 1 A A + 0 0 43 1,-0.2 2,-0.1 147,-0.1 300,-0.1 -0.952 360.0 32.6-150.7 130.2 35.4 24.4 22.4 3 2 A P S S- 0 0 23 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.418 83.2-134.0 -89.2 160.3 35.1 23.7 19.6 4 3 A I + 0 0 12 297,-2.6 2,-0.3 -2,-0.1 110,-0.1 -0.593 34.5 163.7 -74.5 125.8 31.4 22.8 19.4 5 4 A T - 0 0 17 343,-0.4 345,-0.4 -2,-0.4 2,-0.3 -0.980 12.5-169.5-142.6 138.6 30.7 19.6 17.6 6 5 A A - 0 0 13 106,-0.4 2,-0.3 -2,-0.3 342,-0.2 -0.917 9.0-168.3-129.7 156.1 27.5 17.5 17.7 7 6 A Y E -A 347 0A 22 340,-0.7 340,-1.8 -2,-0.3 2,-0.3 -0.994 15.2-136.4-140.8 148.6 26.2 14.2 16.6 8 7 A A E -A 346 0A 27 -2,-0.3 2,-0.4 103,-0.3 338,-0.2 -0.785 14.4-175.0-110.9 146.7 22.7 12.7 16.3 9 8 A Q E -A 345 0A 54 336,-1.8 336,-1.7 -2,-0.3 2,-0.4 -0.997 17.1-140.6-137.3 138.8 21.2 9.3 17.3 10 9 A Q E +A 344 0A 160 -2,-0.4 334,-0.3 334,-0.2 3,-0.1 -0.838 21.3 171.9-100.7 139.0 17.8 7.9 16.8 11 10 A T + 0 0 47 332,-2.4 2,-0.4 -2,-0.4 333,-0.2 0.653 55.5 45.6-118.4 -21.5 16.1 5.9 19.5 12 11 A R - 0 0 40 331,-1.4 -1,-0.2 4,-0.0 331,-0.0 -0.986 60.3-140.2-139.4 140.5 12.5 5.2 18.5 13 12 A G > - 0 0 44 -2,-0.4 4,-1.6 -3,-0.1 5,-0.1 -0.015 36.2-100.8 -78.3-176.5 10.4 4.1 15.5 14 13 A L H > S+ 0 0 137 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.934 120.9 44.9 -78.1 -46.7 7.0 5.4 14.4 15 14 A L H > S+ 0 0 122 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.913 113.7 55.1 -59.6 -42.0 4.8 2.6 15.8 16 15 A G H > S+ 0 0 27 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.901 105.3 49.3 -55.3 -50.0 6.8 2.9 19.0 17 16 A C H X S+ 0 0 10 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.908 111.0 50.4 -58.8 -46.0 6.3 6.6 19.5 18 17 A I H X S+ 0 0 85 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.937 112.3 45.5 -60.0 -51.3 2.5 6.3 19.0 19 18 A I H X S+ 0 0 95 -4,-2.2 4,-1.9 1,-0.2 5,-0.3 0.937 115.4 47.6 -58.7 -48.0 2.1 3.5 21.5 20 19 A T H X S+ 0 0 12 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.904 104.8 61.0 -60.1 -41.0 4.3 5.3 24.1 21 20 A S H < S+ 0 0 14 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.912 112.1 37.6 -54.8 -46.9 2.4 8.5 23.6 22 21 A L H < S+ 0 0 134 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.997 118.5 45.1 -66.3 -71.7 -0.8 6.9 24.7 23 22 A T H < S- 0 0 87 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.741 91.1-150.0 -47.3 -28.9 0.5 4.6 27.5 24 23 A G < + 0 0 1 -4,-2.9 43,-0.8 -5,-0.3 2,-0.5 0.630 57.7 118.6 66.7 13.5 2.7 7.5 28.8 25 24 A R B -h 67 0B 136 -5,-0.3 2,-0.5 41,-0.2 -1,-0.2 -0.965 40.5-177.4-114.7 116.7 5.3 5.1 30.1 26 25 A D + 0 0 12 41,-1.7 43,-0.1 -2,-0.5 44,-0.1 -0.962 10.4 174.2-120.9 118.5 8.8 5.3 28.5 27 26 A K + 0 0 157 -2,-0.5 -1,-0.1 40,-0.1 40,-0.0 0.610 39.7 113.8-101.9 -15.0 11.4 2.9 29.6 28 27 A N S S- 0 0 71 1,-0.1 2,-0.2 39,-0.0 -2,-0.1 -0.123 70.4-109.6 -50.4 151.0 14.3 3.7 27.3 29 28 A Q - 0 0 125 1,-0.0 2,-0.3 62,-0.0 62,-0.1 -0.560 32.4-128.6 -88.7 156.5 17.5 5.1 28.9 30 29 A V + 0 0 28 60,-0.6 2,-0.3 -2,-0.2 315,-0.0 -0.794 27.8 165.9-112.9 146.0 18.5 8.8 28.5 31 30 A E + 0 0 93 -2,-0.3 61,-0.2 3,-0.1 315,-0.2 -0.988 36.7 26.0-151.1 149.7 21.7 10.6 27.4 32 31 A G S S- 0 0 9 59,-0.4 61,-1.8 -2,-0.3 315,-0.2 -0.186 73.7 -86.0 97.7 178.0 22.8 14.1 26.3 33 32 A E S S+ 0 0 10 313,-0.7 15,-2.3 59,-0.2 2,-0.4 0.788 105.9 48.5 -97.8 -37.6 21.8 17.7 26.6 34 33 A V E -BC 47 346A 0 312,-1.6 312,-2.5 13,-0.2 2,-0.4 -0.910 69.5-160.1-108.6 133.8 19.3 18.0 23.7 35 34 A Q E -BC 46 345A 3 11,-3.0 11,-2.1 -2,-0.4 2,-0.7 -0.951 15.6-136.2-114.4 135.3 16.5 15.5 23.2 36 35 A I E +BC 45 344A 16 308,-2.3 307,-3.8 -2,-0.4 308,-1.3 -0.813 35.8 179.5 -84.1 113.9 14.6 15.0 20.0 37 36 A V E -BC 44 342A 1 7,-1.3 7,-1.3 -2,-0.7 2,-0.3 -0.749 8.7-170.7-116.2 164.6 11.0 14.8 21.0 38 37 A S E -BC 43 341A 18 303,-2.2 303,-2.0 -2,-0.3 5,-0.3 -0.993 11.0-169.7-154.0 150.6 7.8 14.2 19.0 39 38 A T - 0 0 8 3,-2.6 -18,-0.1 -2,-0.3 21,-0.1 -0.064 51.4 -77.1-112.7-140.6 4.0 14.3 19.3 40 39 A A S S+ 0 0 90 -2,-0.1 -22,-0.0 -19,-0.0 -23,-0.0 0.875 124.8 16.7 -92.5 -51.0 1.3 13.1 16.8 41 40 A T S S+ 0 0 121 -3,-0.0 2,-0.1 0, 0.0 0, 0.0 0.942 126.5 42.1 -82.2 -54.9 1.4 16.0 14.4 42 41 A Q - 0 0 77 17,-0.2 -3,-2.6 -4,-0.0 2,-0.3 -0.313 52.7-165.4 -99.3 170.9 4.7 17.7 15.2 43 42 A T E +B 38 0A 57 -5,-0.3 -5,-0.2 -2,-0.1 2,-0.1 -0.849 30.9 132.0-156.7 120.1 8.3 16.8 16.0 44 43 A F E -B 37 0A 6 -7,-1.3 -7,-1.3 -2,-0.3 2,-0.3 -0.364 44.2 -67.4-146.0-148.7 10.8 19.2 17.4 45 44 A L E -B 36 0A 1 95,-2.1 11,-0.6 -9,-0.2 2,-0.3 -0.946 22.5-167.6-135.2 149.8 13.5 19.8 20.2 46 45 A A E -BD 35 55A 0 -11,-2.1 -11,-3.0 -2,-0.3 2,-0.4 -0.999 12.2-154.9-141.9 134.6 13.9 20.1 24.0 47 46 A T E -BD 34 54A 0 7,-2.2 7,-2.4 -2,-0.3 2,-0.6 -0.913 10.7-136.1-124.1 127.4 16.9 21.3 26.0 48 47 A C E + D 0 53A 0 -15,-2.3 47,-2.6 -2,-0.4 2,-0.4 -0.676 28.4 166.6 -85.0 117.6 18.1 20.7 29.5 49 48 A I E > -eD 95 52A 6 3,-2.8 3,-1.3 -2,-0.6 47,-0.2 -0.978 67.2 -16.8-130.0 121.0 19.4 23.7 31.5 50 49 A N T 3 S- 0 0 108 45,-1.7 3,-0.1 -2,-0.4 -1,-0.1 0.859 128.7 -45.0 60.7 42.2 20.0 23.7 35.3 51 50 A G T 3 S+ 0 0 46 1,-0.2 37,-2.0 44,-0.1 2,-0.4 0.409 119.5 105.1 84.6 -4.3 18.0 20.6 36.1 52 51 A V E < -DF 49 87A 10 -3,-1.3 -3,-2.8 35,-0.2 2,-0.7 -0.941 61.5-145.5-114.3 134.1 15.1 21.7 33.9 53 52 A C E -DF 48 86A 4 33,-2.3 33,-2.8 -2,-0.4 2,-0.3 -0.875 29.1-169.6 -93.9 112.8 14.1 20.3 30.5 54 53 A W E +DF 47 85A 5 -7,-2.4 -7,-2.2 -2,-0.7 2,-0.3 -0.711 13.6 158.9-107.9 149.7 12.7 23.1 28.4 55 54 A T E -DF 46 84A 0 29,-2.2 29,-1.3 -2,-0.3 2,-0.3 -0.964 42.5 -74.5-157.5 174.9 10.8 23.4 25.0 56 55 A V E >> - F 0 83A 0 -11,-0.6 4,-2.7 -2,-0.3 3,-1.3 -0.579 25.7-146.0 -81.7 134.5 8.5 25.5 22.8 57 56 A Y H 3> S+ 0 0 68 25,-2.9 4,-1.5 -2,-0.3 26,-0.1 0.774 97.9 68.3 -70.0 -27.0 4.8 25.8 23.7 58 57 A H H 34 S+ 0 0 83 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.574 116.4 29.4 -68.3 -3.8 3.8 26.0 20.0 59 58 A G H <4 S+ 0 0 3 -3,-1.3 -2,-0.2 2,-0.1 -17,-0.2 0.735 127.8 34.8-114.8 -52.6 5.0 22.3 20.0 60 59 A A H >< S- 0 0 0 -4,-2.7 3,-1.8 1,-0.2 -3,-0.2 0.711 78.7-178.1 -81.1 -23.7 4.4 20.8 23.5 61 60 A G T 3< - 0 0 11 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.1 -0.408 66.2 -39.8 57.3-123.4 1.2 22.7 24.2 62 61 A T T 3 S+ 0 0 74 -2,-0.2 12,-0.3 22,-0.1 -1,-0.2 0.268 98.9 134.7-116.8 9.8 0.2 21.7 27.7 63 62 A R < - 0 0 47 -3,-1.8 11,-0.2 1,-0.1 2,-0.2 0.102 52.2-118.0 -62.4 166.0 1.0 17.9 27.5 64 63 A T - 0 0 31 274,-0.5 276,-2.4 9,-0.1 2,-0.5 -0.539 28.7-114.5 -94.3 170.1 2.8 15.7 30.1 65 64 A I E -jI 340 72B 15 7,-2.2 7,-1.1 274,-0.2 2,-0.4 -0.933 24.0-119.3-113.9 128.4 6.1 14.0 29.4 66 65 A A E + I 0 71B 3 274,-2.2 276,-0.3 -2,-0.5 -41,-0.2 -0.480 42.4 168.7 -67.8 116.1 6.4 10.2 29.2 67 66 A S E > -hI 25 70B 25 3,-1.4 -41,-1.7 -43,-0.8 3,-1.1 -0.716 50.9-100.7-118.2 173.0 8.8 8.9 31.8 68 67 A P T 3 S+ 0 0 61 0, 0.0 -41,-0.1 0, 0.0 -43,-0.1 0.565 124.1 54.2 -73.4 -8.4 9.6 5.4 33.2 69 68 A K T 3 S- 0 0 190 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.0 -0.247 126.7 -94.5-109.9 37.4 7.4 6.2 36.2 70 69 A G E < S-I 67 0B 4 -3,-1.1 -3,-1.4 -44,-0.1 -1,-0.6 -0.229 76.0 -13.8 78.6-171.6 4.5 7.1 33.9 71 70 A P E -I 66 0B 76 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.289 60.2-149.0 -65.5 147.7 3.5 10.6 32.7 72 71 A V E -I 65 0B 43 -7,-1.1 -7,-2.2 15,-0.0 -2,-0.1 -0.972 10.8-132.8-131.3 116.5 5.0 13.7 34.3 73 72 A I - 0 0 138 -2,-0.5 -9,-0.1 -9,-0.2 -10,-0.1 -0.286 36.4 -89.8 -71.0 145.5 3.1 17.0 34.6 74 73 A Q - 0 0 29 -12,-0.3 12,-0.2 -11,-0.2 -1,-0.1 -0.248 23.9-158.3 -64.3 139.1 4.8 20.3 33.7 75 74 A M S S+ 0 0 94 10,-1.6 2,-0.3 1,-0.2 11,-0.2 0.895 78.3 20.8 -78.0 -47.0 6.8 22.3 36.3 76 75 A Y E -G 85 0A 56 9,-1.4 9,-1.8 2,-0.0 2,-0.3 -0.936 62.0-179.1-125.4 152.4 6.6 25.7 34.5 77 76 A T E +G 84 0A 73 -2,-0.3 7,-0.2 102,-0.3 2,-0.2 -0.988 9.7 165.8-146.4 139.2 4.4 27.2 31.8 78 77 A N E > > +G 83 0A 32 5,-1.9 5,-1.9 -2,-0.3 3,-1.0 -0.639 5.9 179.0-155.4 92.3 4.4 30.5 30.0 79 78 A V G > 5S+ 0 0 75 1,-0.2 3,-1.5 2,-0.2 -22,-0.1 0.886 82.5 60.4 -61.8 -40.9 2.2 30.8 26.9 80 79 A D G 3 5S+ 0 0 151 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.699 112.9 38.2 -62.8 -20.3 3.1 34.5 26.4 81 80 A Q G < 5S- 0 0 42 -3,-1.0 -1,-0.3 2,-0.2 -2,-0.2 0.343 108.5-122.6-112.2 1.7 6.8 33.6 26.0 82 81 A D T < 5 + 0 0 26 -3,-1.5 -25,-2.9 -4,-0.3 -24,-0.4 0.644 68.4 134.3 64.8 22.0 6.2 30.3 24.1 83 82 A L E < +FG 56 78A 0 -5,-1.9 -5,-1.9 -27,-0.3 2,-0.3 -0.678 27.4 164.7-109.9 153.3 8.0 28.4 26.9 84 83 A V E -FG 55 77A 0 -29,-1.3 -29,-2.2 -2,-0.2 2,-0.3 -0.971 8.8-175.0-154.2 157.3 7.4 25.2 28.8 85 84 A G E -FG 54 76A 0 -9,-1.8 -10,-1.6 -2,-0.3 -9,-1.4 -0.984 11.3-169.7-158.8 150.9 9.5 22.9 31.0 86 85 A W E -F 53 0A 0 -33,-2.8 -33,-2.3 -2,-0.3 2,-0.2 -0.754 50.6 -74.7-121.6 175.6 9.5 19.6 33.0 87 86 A P E -F 52 0A 57 0, 0.0 -35,-0.2 0, 0.0 -36,-0.1 -0.564 64.0-100.0 -66.3 139.1 12.0 18.1 35.5 88 87 A A - 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