==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-SEP-11 3TNT . COMPND 2 MOLECULE: SARS CORONAVIRUS MAIN PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 306 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14759.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 22.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 . 25 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 1 0 2 2 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 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 PARALLEL BRIDGES PER LADDER . 3 0 3 2 1 3 0 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 0 0 0 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 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 S 0 0 164 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 175.7 -16.0 47.8 -2.1 2 2 A G - 0 0 43 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.212 360.0-130.1 99.1 163.1 -12.5 48.8 -1.1 3 3 A F + 0 0 29 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.860 30.3 165.6-156.1 118.8 -9.3 48.8 -3.1 4 4 A R - 0 0 196 -2,-0.3 2,-0.8 2,-0.0 295,-0.0 -0.927 48.2 -99.9-132.3 151.3 -6.0 47.2 -1.9 5 5 A K - 0 0 103 -2,-0.3 2,-0.5 122,-0.0 122,-0.1 -0.691 54.3-166.1 -68.7 112.7 -2.7 46.2 -3.2 6 6 A M - 0 0 76 -2,-0.8 2,-0.2 120,-0.1 120,-0.1 -0.939 13.3-158.5-117.0 124.0 -3.5 42.5 -3.5 7 7 A A - 0 0 27 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.538 31.3 -99.9 -88.2 161.0 -1.0 39.7 -4.1 8 8 A F - 0 0 20 142,-0.2 -1,-0.1 -2,-0.2 2,-0.1 -0.493 52.0 -86.7 -71.9 149.7 -1.9 36.2 -5.5 9 9 A P - 0 0 100 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.424 41.3-150.2 -57.1 136.1 -2.3 33.4 -3.0 10 10 A S >> + 0 0 18 1,-0.2 4,-2.5 2,-0.1 3,-1.1 0.463 64.5 103.0 -97.3 -2.2 1.2 32.1 -2.5 11 11 A G H 3> S+ 0 0 45 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.841 79.2 53.0 -52.7 -45.0 0.6 28.4 -1.6 12 12 A K H 34 S+ 0 0 82 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.813 115.3 43.1 -63.8 -29.1 1.5 26.9 -5.0 13 13 A V H X4 S+ 0 0 0 -3,-1.1 3,-2.3 -4,-0.2 4,-0.4 0.877 104.6 61.5 -82.8 -41.4 4.8 28.8 -4.9 14 14 A E H >< S+ 0 0 92 -4,-2.5 3,-1.5 1,-0.3 -2,-0.2 0.870 97.8 61.1 -50.7 -40.3 5.6 28.0 -1.2 15 15 A G T 3< S+ 0 0 25 -4,-1.7 -1,-0.3 1,-0.3 82,-0.3 0.533 103.8 51.0 -66.7 -5.8 5.7 24.3 -2.1 16 16 A C T < S+ 0 0 0 -3,-2.3 15,-3.4 81,-0.1 2,-0.4 0.408 82.0 110.8-110.3 -2.6 8.5 25.0 -4.5 17 17 A M E < +A 30 0A 12 -3,-1.5 2,-0.3 -4,-0.4 54,-0.3 -0.638 38.1 162.2 -87.1 130.8 11.0 26.9 -2.3 18 18 A V E -A 29 0A 1 11,-2.4 11,-2.7 -2,-0.4 2,-0.4 -0.820 36.6-109.7-133.2 174.1 14.2 25.2 -1.3 19 19 A Q E -AB 28 69A 33 50,-2.6 50,-2.3 -2,-0.3 2,-0.5 -0.904 25.1-162.3-109.1 134.9 17.6 26.2 0.1 20 20 A V E -AB 27 68A 0 7,-3.1 7,-2.3 -2,-0.4 2,-0.4 -0.980 7.5-173.0-120.7 128.2 20.7 26.0 -2.0 21 21 A T E +AB 26 67A 17 46,-2.5 46,-2.5 -2,-0.5 2,-0.4 -0.976 12.5 172.1-123.3 129.1 24.2 25.9 -0.4 22 22 A C E > S-AB 25 66A 7 3,-2.2 3,-2.2 -2,-0.4 2,-0.3 -0.981 72.5 -39.8-131.2 122.7 27.6 26.1 -2.1 23 23 A G T 3 S- 0 0 70 42,-0.6 22,-0.1 -2,-0.4 20,-0.1 -0.474 125.5 -26.5 61.3-120.1 30.6 26.5 0.2 24 24 A T T 3 S+ 0 0 131 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.270 116.2 102.6-105.3 8.3 29.5 29.0 2.9 25 25 A T E < -A 22 0A 44 -3,-2.2 -3,-2.2 17,-0.2 2,-0.4 -0.831 46.8-178.0-100.4 126.2 26.9 30.7 0.7 26 26 A T E +A 21 0A 48 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.971 12.6 147.3-122.2 135.9 23.2 29.9 1.2 27 27 A L E -A 20 0A 7 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.2 -0.886 45.7 -76.8-148.8-176.0 20.3 31.3 -0.8 28 28 A N E -A 19 0A 0 117,-2.6 2,-0.3 -2,-0.3 -9,-0.2 -0.619 37.6-168.7 -89.9 149.2 16.9 30.3 -2.0 29 29 A G E -A 18 0A 0 -11,-2.7 -11,-2.4 -2,-0.2 2,-0.5 -0.900 20.7-125.7-129.1 163.7 16.1 28.1 -5.0 30 30 A L E -AC 17 37A 0 7,-2.5 7,-2.6 -2,-0.3 2,-0.7 -0.948 21.1-155.7-113.7 119.1 12.9 27.2 -6.9 31 31 A W E + C 0 36A 20 -15,-3.4 2,-0.4 -2,-0.5 5,-0.2 -0.846 21.4 163.4-104.0 110.8 12.2 23.4 -7.3 32 32 A L E > - C 0 35A 0 3,-2.6 3,-2.5 -2,-0.7 -2,-0.0 -0.998 65.3 -39.9-130.3 128.5 10.0 22.4 -10.2 33 33 A D T 3 S- 0 0 71 -2,-0.4 62,-2.4 62,-0.4 64,-0.1 -0.339 125.7 -25.7 49.6-128.0 9.8 18.8 -11.4 34 34 A D T 3 S+ 0 0 67 60,-0.3 57,-2.6 -3,-0.1 2,-0.4 0.112 121.2 90.4-101.0 25.6 13.4 17.5 -11.1 35 35 A T E < -CD 32 90A 8 -3,-2.5 -3,-2.6 55,-0.2 2,-0.5 -0.939 54.6-158.6-123.8 141.7 15.1 20.9 -11.4 36 36 A V E -CD 31 89A 0 53,-2.7 53,-3.1 -2,-0.4 2,-0.4 -0.982 13.0-159.7-115.5 124.5 16.2 23.6 -8.9 37 37 A Y E +CD 30 88A 10 -7,-2.6 -7,-2.5 -2,-0.5 51,-0.2 -0.867 22.1 152.9-103.3 136.2 16.8 27.1 -10.2 38 38 A C E - D 0 87A 0 49,-1.7 49,-2.6 -2,-0.4 -9,-0.1 -0.985 50.8 -77.7-155.3 161.9 18.9 29.7 -8.3 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.5 0, 0.0 47,-0.2 -0.379 37.2-134.8 -61.8 138.2 21.0 32.8 -8.8 40 40 A R G > S+ 0 0 39 45,-2.4 3,-2.1 1,-0.3 46,-0.1 0.718 95.4 82.2 -71.4 -16.7 24.4 31.7 -10.2 41 41 A H G > + 0 0 46 44,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.595 67.2 86.6 -64.9 -6.6 26.2 34.1 -7.7 42 42 A V G < S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.2 -17,-0.2 0.747 86.6 55.0 -57.9 -23.0 25.8 31.3 -5.1 43 43 A I G < S+ 0 0 4 -3,-2.1 -1,-0.2 -4,-0.1 -2,-0.2 0.452 79.9 120.9 -93.8 -2.1 29.1 30.0 -6.6 44 44 A C < - 0 0 15 -3,-1.5 2,-0.1 -4,-0.1 5,-0.1 -0.358 68.4-116.1 -62.1 139.1 31.1 33.3 -6.0 45 45 A T - 0 0 45 3,-0.5 3,-0.5 1,-0.1 -1,-0.1 -0.465 22.0-119.1 -69.1 149.0 34.1 33.0 -3.8 46 46 A A S S+ 0 0 72 1,-0.2 3,-0.2 -2,-0.1 -1,-0.1 0.813 115.3 51.3 -57.7 -29.5 33.8 35.0 -0.6 47 47 A E S S+ 0 0 170 1,-0.2 2,-0.5 2,-0.1 -1,-0.2 0.752 110.1 48.3 -81.8 -26.5 36.9 36.9 -1.8 48 48 A D + 0 0 58 -3,-0.5 -3,-0.5 1,-0.1 -1,-0.2 -0.800 47.3 130.1-128.3 96.0 35.7 37.8 -5.3 49 49 A M S S+ 0 0 79 -2,-0.5 140,-2.7 -3,-0.2 -1,-0.1 0.410 74.0 67.1-111.4 -3.3 32.2 39.3 -5.9 50 50 A L S S+ 0 0 104 138,-0.2 140,-0.1 -3,-0.2 -2,-0.1 0.913 115.9 12.5 -82.6 -47.4 33.6 42.1 -8.1 51 51 A N S S+ 0 0 115 137,-0.1 -1,-0.2 138,-0.1 2,-0.1 -0.329 77.0 167.7-131.1 51.3 35.0 40.2 -11.2 52 52 A P - 0 0 2 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.455 25.8-153.5 -69.0 136.6 33.6 36.6 -11.1 53 53 A N > - 0 0 96 1,-0.1 4,-2.4 -2,-0.1 5,-0.2 -0.939 11.7-165.9-100.6 105.6 34.1 34.6 -14.3 54 54 A Y H > S+ 0 0 8 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.818 83.1 55.2 -67.4 -33.0 31.2 32.2 -13.8 55 55 A E H > S+ 0 0 145 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.926 113.1 43.6 -62.4 -44.0 32.3 29.7 -16.5 56 56 A D H > S+ 0 0 76 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.854 115.7 48.2 -71.0 -35.3 35.6 29.4 -14.7 57 57 A L H < S+ 0 0 23 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.905 113.6 47.1 -69.4 -39.2 34.0 29.2 -11.2 58 58 A L H >< S+ 0 0 16 -4,-2.7 3,-2.5 1,-0.2 -2,-0.2 0.871 101.3 61.0 -74.5 -39.5 31.5 26.6 -12.3 59 59 A I H 3< S+ 0 0 137 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.761 99.7 60.8 -60.4 -22.5 33.8 24.2 -14.1 60 60 A R T 3< S+ 0 0 173 -4,-0.6 2,-0.3 -3,-0.4 -1,-0.3 0.436 94.0 86.3 -81.0 -3.4 35.6 23.8 -10.8 61 61 A K < - 0 0 60 -3,-2.5 2,-0.2 2,-0.0 -18,-0.0 -0.775 59.5-159.0-102.0 147.6 32.3 22.5 -9.2 62 62 A S > - 0 0 35 -2,-0.3 3,-0.9 1,-0.1 4,-0.3 -0.585 40.1 -99.3-105.0 176.0 31.0 18.9 -9.0 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.4 -2,-0.2 14,-0.2 0.891 125.3 55.4 -59.7 -37.6 27.4 17.9 -8.5 64 64 A H G 3 S+ 0 0 162 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.523 86.7 78.8 -81.9 -1.6 28.2 17.2 -4.8 65 65 A S G < S+ 0 0 38 -3,-0.9 -42,-0.6 -43,-0.1 2,-0.5 0.753 89.3 70.4 -63.5 -25.8 29.5 20.8 -4.5 66 66 A F E < -B 22 0A 5 -3,-1.4 2,-0.5 -4,-0.3 11,-0.4 -0.831 65.8-164.8-104.8 129.3 25.8 21.8 -4.2 67 67 A L E -B 21 0A 73 -46,-2.5 -46,-2.5 -2,-0.5 2,-0.5 -0.955 6.7-168.6-109.8 128.9 23.6 21.0 -1.2 68 68 A V E -BE 20 75A 0 7,-0.8 7,-3.4 -2,-0.5 2,-0.5 -0.979 1.1-169.7-122.1 124.7 19.9 21.3 -1.7 69 69 A Q E -BE 19 74A 64 -50,-2.3 -50,-2.6 -2,-0.5 2,-0.6 -0.963 9.8-171.7-119.5 122.3 17.5 21.2 1.2 70 70 A A E > S- E 0 73A 16 3,-3.1 3,-2.4 -2,-0.5 2,-0.4 -0.942 73.7 -51.3-110.5 105.0 13.7 21.0 0.9 71 71 A G T 3 S- 0 0 63 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.546 122.7 -25.2 61.8-119.9 12.3 21.5 4.4 72 72 A N T 3 S+ 0 0 170 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.3 0.291 120.0 101.9 -99.8 7.2 14.3 18.9 6.4 73 73 A V E < -E 70 0A 93 -3,-2.4 -3,-3.1 2,-0.0 2,-0.5 -0.809 65.9-138.0-101.0 129.8 15.0 16.7 3.4 74 74 A Q E -E 69 0A 108 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.730 14.7-153.5 -82.6 126.7 18.3 16.6 1.5 75 75 A L E -E 68 0A 5 -7,-3.4 -7,-0.8 -2,-0.5 2,-0.4 -0.907 15.1-130.8-102.9 124.2 17.9 16.5 -2.3 76 76 A R - 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0 0 67 2,-0.2 -1,-0.1 1,-0.1 4,-0.1 -0.318 23.1-132.2 -59.2 148.6 -16.9 45.0 -9.2 302 302 A G S S+ 0 0 61 2,-0.1 2,-0.5 1,-0.1 -1,-0.1 0.435 94.5 72.2 -80.3 -1.9 -18.2 44.5 -12.8 303 303 A V S S- 0 0 111 -90,-0.0 2,-0.2 -46,-0.0 -2,-0.2 -0.977 84.4-133.8-117.3 120.5 -21.0 46.8 -11.8 304 304 A T - 0 0 18 -2,-0.5 2,-1.3 -48,-0.3 -90,-0.2 -0.503 17.8-122.7 -72.1 137.5 -20.2 50.5 -11.4 305 305 A F 0 0 149 -92,-2.5 -1,-0.1 -93,-0.3 -2,-0.0 -0.719 360.0 360.0 -80.2 94.2 -21.6 52.2 -8.3 306 306 A Q 0 0 225 -2,-1.3 -1,-0.2 -92,-0.0 -92,-0.0 0.671 360.0 360.0 -77.6 360.0 -23.5 54.9 -10.3