==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-AUG-11 3TIT . 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) . 14943.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.1 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 . 67 21.9 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 . 33 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 17.3 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 0 2 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 4 1 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 0 165 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 177.1 -22.9 6.0 23.7 2 2 A G - 0 0 45 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.236 360.0-128.4 102.3 162.0 -19.4 7.1 24.7 3 3 A F + 0 0 31 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.874 31.3 164.6-154.7 121.3 -16.1 7.1 22.7 4 4 A R - 0 0 198 -2,-0.3 2,-0.9 2,-0.0 295,-0.0 -0.940 48.1-100.4-136.3 148.2 -12.9 5.5 23.9 5 5 A K - 0 0 102 -2,-0.3 2,-0.5 122,-0.0 122,-0.1 -0.663 54.5-169.1 -67.1 108.1 -9.5 4.5 22.6 6 6 A M - 0 0 80 -2,-0.9 2,-0.2 120,-0.1 120,-0.1 -0.920 13.9-157.7-115.7 128.4 -10.3 0.8 22.4 7 7 A A - 0 0 28 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.569 31.4 -97.3 -92.4 160.9 -7.9 -2.0 21.7 8 8 A F - 0 0 21 142,-0.2 -1,-0.1 -2,-0.2 142,-0.0 -0.484 53.1 -87.0 -70.5 146.6 -8.7 -5.5 20.3 9 9 A P - 0 0 104 0, 0.0 3,-0.2 0, 0.0 4,-0.2 -0.380 41.9-148.5 -54.6 137.8 -9.2 -8.3 22.9 10 10 A S >> + 0 0 18 1,-0.2 4,-2.4 2,-0.1 3,-1.0 0.477 65.7 100.6 -97.3 -7.4 -5.6 -9.6 23.4 11 11 A G H 3> S+ 0 0 46 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.832 79.0 54.2 -52.9 -44.5 -6.1 -13.4 24.3 12 12 A K H 34 S+ 0 0 82 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.859 115.5 43.0 -60.7 -31.1 -5.3 -14.8 20.8 13 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-2.1 1,-0.2 4,-0.5 0.888 104.3 62.2 -82.6 -40.5 -2.0 -12.9 21.0 14 14 A E H >< S+ 0 0 89 -4,-2.4 3,-1.2 1,-0.3 -2,-0.2 0.849 98.1 59.1 -48.6 -42.7 -1.1 -13.7 24.6 15 15 A G T 3< S+ 0 0 25 -4,-1.6 82,-0.3 1,-0.2 -1,-0.3 0.456 104.2 52.5 -69.7 -0.9 -1.0 -17.5 23.8 16 16 A C T < S+ 0 0 0 -3,-2.1 15,-3.2 2,-0.0 2,-0.4 0.445 82.7 108.9-110.8 -6.3 1.8 -16.8 21.2 17 17 A M E < +A 30 0A 14 -3,-1.2 54,-0.3 -4,-0.5 2,-0.3 -0.608 39.6 163.4 -83.7 129.6 4.2 -14.8 23.5 18 18 A V E -A 29 0A 1 11,-2.3 11,-2.5 -2,-0.4 2,-0.4 -0.812 36.2-109.9-131.8 173.5 7.5 -16.5 24.5 19 19 A Q E -AB 28 69A 32 50,-2.2 50,-2.0 -2,-0.3 2,-0.4 -0.908 25.6-162.4-108.1 134.6 10.9 -15.5 26.0 20 20 A V E -AB 27 68A 0 7,-3.4 7,-2.4 -2,-0.4 2,-0.4 -0.982 7.6-173.0-121.6 126.1 14.0 -15.6 23.8 21 21 A T E +AB 26 67A 19 46,-2.2 46,-1.9 -2,-0.4 2,-0.4 -0.948 13.4 173.9-119.5 135.8 17.5 -15.6 25.4 22 22 A C E > S-A 25 0A 10 3,-2.3 3,-2.4 -2,-0.4 2,-0.2 -0.963 72.0 -45.2-136.6 118.5 21.0 -15.4 23.7 23 23 A G T 3 S- 0 0 67 42,-0.5 20,-0.0 -2,-0.4 22,-0.0 -0.391 124.5 -22.0 57.5-121.7 23.8 -15.1 26.2 24 24 A T T 3 S+ 0 0 134 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.285 116.5 100.1-101.6 5.5 22.8 -12.5 28.8 25 25 A T E < -A 22 0A 38 -3,-2.4 -3,-2.3 17,-0.2 2,-0.4 -0.860 48.4-178.0 -98.8 123.5 20.2 -10.8 26.5 26 26 A T E +A 21 0A 50 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.968 13.0 146.1-119.1 135.6 16.6 -11.7 27.0 27 27 A L E -A 20 0A 6 -7,-2.4 -7,-3.4 -2,-0.4 2,-0.2 -0.885 44.7 -78.2-148.8-173.3 13.6 -10.4 25.0 28 28 A N E -A 19 0A 0 117,-2.3 2,-0.3 -2,-0.3 -9,-0.2 -0.583 36.9-170.3 -94.4 151.8 10.1 -11.4 23.7 29 29 A G E -A 18 0A 0 -11,-2.5 -11,-2.3 -2,-0.2 2,-0.5 -0.916 21.3-123.5-137.1 165.7 9.3 -13.6 20.8 30 30 A L E -AC 17 37A 0 7,-2.4 7,-2.6 -2,-0.3 2,-0.6 -0.952 21.0-157.6-116.8 121.7 6.2 -14.6 18.8 31 31 A W E + C 0 36A 19 -15,-3.2 2,-0.4 -2,-0.5 5,-0.2 -0.869 20.5 162.3-109.0 108.2 5.4 -18.3 18.4 32 32 A L E > - C 0 35A 0 3,-2.3 3,-2.2 -2,-0.6 2,-0.1 -0.997 65.9 -37.4-129.0 129.3 3.2 -19.4 15.5 33 33 A D T 3 S- 0 0 69 -2,-0.4 62,-2.8 62,-0.4 64,-0.1 -0.406 126.1 -26.9 54.5-126.9 3.1 -23.0 14.3 34 34 A D T 3 S+ 0 0 60 60,-0.3 57,-2.2 -2,-0.1 2,-0.3 0.069 121.2 90.2-102.4 26.6 6.6 -24.3 14.7 35 35 A T E < -CD 32 90A 15 -3,-2.2 -3,-2.3 55,-0.2 2,-0.4 -0.942 54.4-158.7-124.9 144.2 8.4 -20.8 14.3 36 36 A V E -CD 31 89A 0 53,-2.5 53,-3.1 -2,-0.3 2,-0.4 -0.994 12.0-159.0-120.9 122.9 9.4 -18.1 16.8 37 37 A Y E +CD 30 88A 12 -7,-2.6 -7,-2.4 -2,-0.4 51,-0.2 -0.840 23.2 151.0 -99.1 137.6 10.0 -14.6 15.5 38 38 A C E - D 0 87A 0 49,-1.6 49,-3.0 -2,-0.4 -9,-0.1 -0.983 51.1 -76.2-157.8 161.8 12.1 -12.0 17.5 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.6 0, 0.0 47,-0.2 -0.372 36.1-134.8 -61.7 139.9 14.4 -9.0 16.9 40 40 A R G > S+ 0 0 43 45,-2.2 3,-2.4 1,-0.3 4,-0.1 0.783 97.0 79.2 -72.5 -22.2 17.8 -10.0 15.5 41 41 A H G > + 0 0 29 44,-0.4 3,-1.6 1,-0.3 -1,-0.3 0.564 67.5 88.6 -63.8 -3.8 19.5 -7.6 18.0 42 42 A V G < S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.2 -17,-0.2 0.734 83.4 58.6 -58.7 -21.3 18.9 -10.4 20.6 43 43 A I G < S+ 0 0 8 -3,-2.4 -1,-0.2 -4,-0.1 2,-0.2 0.555 93.4 88.6 -88.7 -2.9 22.3 -11.6 19.3 44 44 A C < - 0 0 8 -3,-1.6 2,-0.2 -4,-0.1 -22,-0.1 -0.617 63.0-145.3 -94.5 147.6 24.2 -8.4 20.2 45 45 A T > - 0 0 75 -2,-0.2 4,-1.4 1,-0.0 3,-0.1 -0.538 44.2 -95.1 -86.5 174.1 26.0 -7.2 23.3 46 46 A A T 4 S+ 0 0 93 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.905 128.5 48.6 -54.6 -45.5 25.8 -3.4 24.2 47 47 A E T >4 S+ 0 0 163 1,-0.2 3,-1.1 2,-0.2 4,-0.4 0.816 103.9 61.6 -66.2 -32.4 29.2 -2.8 22.4 48 48 A D G >4 S+ 0 0 47 1,-0.2 3,-2.1 2,-0.2 -1,-0.2 0.902 91.6 66.9 -56.9 -42.5 28.0 -4.7 19.4 49 49 A M G 3< S+ 0 0 46 -4,-1.4 140,-3.1 -3,-0.3 -1,-0.2 0.690 88.3 67.7 -56.1 -19.9 25.2 -2.2 18.8 50 50 A L G < S- 0 0 127 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.757 130.4 -7.7 -75.3 -25.9 27.8 0.5 18.0 51 51 A N S < S+ 0 0 121 -3,-2.1 2,-0.2 -4,-0.4 -1,-0.2 -0.214 83.2 178.2-164.3 63.4 28.7 -1.3 14.8 52 52 A P - 0 0 7 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.528 19.8-161.4 -82.1 135.8 27.1 -4.8 14.4 53 53 A N > - 0 0 97 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.933 11.3-169.1-105.7 106.6 27.5 -7.1 11.4 54 54 A Y H > S+ 0 0 9 -2,-0.6 4,-3.0 1,-0.2 5,-0.2 0.835 82.6 52.8 -69.9 -36.6 24.6 -9.4 11.8 55 55 A E H > S+ 0 0 151 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.931 114.7 44.5 -60.5 -45.2 25.6 -11.9 9.2 56 56 A D H > S+ 0 0 74 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.860 115.4 46.9 -68.2 -40.4 29.0 -12.2 11.0 57 57 A L H < S+ 0 0 27 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.900 113.7 49.0 -65.9 -41.6 27.4 -12.3 14.4 58 58 A L H >< S+ 0 0 18 -4,-3.0 3,-2.4 1,-0.2 -2,-0.2 0.871 100.7 60.2 -70.6 -39.3 24.8 -15.0 13.4 59 59 A I H 3< S+ 0 0 141 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.738 98.4 63.1 -62.3 -21.9 27.2 -17.5 11.6 60 60 A R T 3< S+ 0 0 175 -4,-0.5 -1,-0.3 -3,-0.5 2,-0.3 0.488 93.6 83.4 -77.8 -5.9 28.9 -17.8 15.0 61 61 A K < - 0 0 57 -3,-2.4 2,-0.2 -4,-0.1 -18,-0.0 -0.750 60.7-156.2-101.9 149.4 25.7 -19.2 16.6 62 62 A S > - 0 0 36 -2,-0.3 3,-1.3 1,-0.0 4,-0.4 -0.634 39.8 -98.1-104.9 172.4 24.3 -22.7 16.7 63 63 A N G > S+ 0 0 52 1,-0.3 3,-1.2 -2,-0.2 14,-0.2 0.896 126.3 52.4 -53.1 -41.0 20.7 -23.8 17.2 64 64 A H G 3 S+ 0 0 160 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.479 85.7 81.1 -83.3 -1.8 21.5 -24.4 20.9 65 65 A S G < S+ 0 0 40 -3,-1.3 2,-0.5 1,-0.1 -42,-0.5 0.725 90.3 70.2 -63.8 -20.0 22.9 -20.9 21.3 66 66 A F < - 0 0 7 -3,-1.2 2,-0.5 -4,-0.4 11,-0.4 -0.870 65.1-166.1-107.5 129.6 19.2 -20.0 21.6 67 67 A L E -B 21 0A 71 -46,-1.9 -46,-2.2 -2,-0.5 2,-0.4 -0.938 4.8-169.7-107.5 133.4 16.8 -20.8 24.5 68 68 A V E -BE 20 75A 0 7,-0.9 7,-2.8 -2,-0.5 2,-0.5 -0.985 1.5-168.4-121.6 125.1 13.1 -20.4 24.1 69 69 A Q E -BE 19 74A 62 -50,-2.0 -50,-2.2 -2,-0.4 2,-0.6 -0.973 8.4-172.3-118.3 120.8 10.8 -20.6 27.1 70 70 A A E > S- E 0 73A 17 3,-3.1 3,-2.6 -2,-0.5 2,-0.3 -0.959 72.2 -50.5-110.4 109.8 7.0 -20.8 26.8 71 71 A G T 3 S- 0 0 67 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.484 122.9 -24.5 58.5-120.7 5.5 -20.5 30.3 72 72 A N T 3 S+ 0 0 170 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.388 121.1 98.7 -95.1 0.6 7.5 -23.0 32.3 73 73 A V E < -E 70 0A 93 -3,-2.6 -3,-3.1 1,-0.0 2,-0.5 -0.788 65.3-140.3-103.1 128.8 8.3 -25.2 29.2 74 74 A Q E -E 69 0A 106 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.725 14.5-153.2 -80.6 124.1 11.6 -25.1 27.2 75 75 A L E -E 68 0A 6 -7,-2.8 -7,-0.9 -2,-0.5 2,-0.6 -0.779 16.5-128.0 -93.7 143.3 11.2 -25.3 23.5 76 76 A R - 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