==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JUL-05 2BX3 . COMPND 2 MOLECULE: MAIN PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS SIN2774; . AUTHOR K.H.G.VERSCHUEREN,J.R.MESTERS,R.HILGENFELD . 300 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 22.7 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 . 32 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 1 1 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 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 2 A G 0 0 88 0, 0.0 2,-0.3 0, 0.0 281,-0.2 0.000 360.0 360.0 360.0 -72.7 -11.3 66.3 27.2 2 3 A F - 0 0 50 279,-0.5 2,-0.3 2,-0.0 208,-0.0 -0.949 360.0-149.3-156.6 125.3 -8.6 65.4 24.7 3 4 A R - 0 0 207 -2,-0.3 2,-0.6 1,-0.0 0, 0.0 -0.773 18.4-122.5-107.6 144.1 -4.9 65.6 25.0 4 5 A K - 0 0 69 -2,-0.3 2,-0.5 122,-0.1 122,-0.1 -0.709 37.3-163.3 -78.1 123.5 -2.1 66.2 22.6 5 6 A M - 0 0 110 -2,-0.6 2,-0.2 120,-0.1 120,-0.1 -0.933 7.6-148.8-116.0 134.2 0.1 63.2 22.8 6 7 A A - 0 0 31 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.568 29.7 -99.2 -87.9 156.3 3.6 62.9 21.6 7 8 A F - 0 0 20 142,-0.2 -1,-0.1 -2,-0.2 142,-0.0 -0.484 51.2 -88.0 -64.1 147.8 5.2 59.8 20.4 8 9 A P - 0 0 101 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 -0.313 38.6-151.3 -60.1 141.5 7.4 58.0 22.8 9 10 A S >> + 0 0 20 1,-0.2 4,-2.4 2,-0.1 3,-1.9 0.513 64.8 103.1 -99.0 -7.0 10.9 59.5 22.4 10 11 A G H 3> S+ 0 0 47 1,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.874 79.9 54.7 -51.6 -43.9 13.2 56.6 23.4 11 12 A K H 34 S+ 0 0 93 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.767 114.5 40.1 -60.3 -30.8 14.1 55.7 19.8 12 13 A V H X4 S+ 0 0 0 -3,-1.9 3,-1.9 2,-0.1 4,-0.4 0.800 103.1 67.5 -88.9 -33.9 15.3 59.3 19.1 13 14 A E H >< S+ 0 0 84 -4,-2.4 3,-1.7 1,-0.3 -2,-0.2 0.898 97.2 54.9 -54.1 -42.8 17.0 59.9 22.4 14 15 A G T 3< S+ 0 0 27 -4,-1.4 82,-0.3 1,-0.3 -1,-0.3 0.555 105.3 55.7 -72.6 -7.8 19.7 57.4 21.6 15 16 A C T < S+ 0 0 0 -3,-1.9 15,-3.0 81,-0.1 2,-0.5 0.418 81.8 108.5 -95.7 -1.3 20.4 59.2 18.4 16 17 A M E < +A 29 0A 13 -3,-1.7 54,-0.3 -4,-0.4 2,-0.3 -0.656 40.0 163.6 -87.2 128.6 21.1 62.7 19.9 17 18 A V E -A 28 0A 2 11,-3.1 11,-2.2 -2,-0.5 2,-0.4 -0.765 34.7-116.8-127.2 172.1 24.6 64.0 19.9 18 19 A Q E -AB 27 68A 36 50,-2.6 50,-2.3 -2,-0.3 2,-0.4 -0.917 23.2-164.6-106.3 142.0 26.4 67.3 20.4 19 20 A V E -AB 26 67A 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.4 -0.998 7.5-172.6-127.2 126.4 28.4 68.8 17.5 20 21 A T E +AB 25 66A 20 46,-3.4 46,-3.5 -2,-0.4 2,-0.4 -0.976 12.0 174.7-122.3 135.4 30.9 71.6 18.2 21 22 A C E > -AB 24 65A 6 3,-2.4 3,-2.2 -2,-0.4 2,-0.3 -0.984 69.1 -40.8-130.0 126.0 32.9 73.7 15.8 22 23 A G T 3 S- 0 0 75 42,-0.6 22,-0.1 -2,-0.4 20,-0.1 -0.480 124.8 -25.9 61.8-123.6 35.0 76.6 17.1 23 24 A T T 3 S+ 0 0 141 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.439 117.9 97.1-100.9 -2.1 32.8 78.2 19.8 24 25 A T E < -A 21 0A 39 -3,-2.2 -3,-2.4 17,-0.3 2,-0.4 -0.767 48.9-179.3 -97.9 127.1 29.4 77.1 18.4 25 26 A T E +A 20 0A 44 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.945 10.4 149.3-119.4 142.2 27.7 74.0 19.7 26 27 A L E -A 19 0A 7 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.2 -0.894 44.9 -78.0-151.1-168.7 24.4 72.4 18.7 27 28 A N E -A 18 0A 0 117,-2.0 2,-0.3 -2,-0.3 -9,-0.2 -0.635 38.7-171.9 -93.0 147.8 22.6 69.0 18.5 28 29 A G E -A 17 0A 0 -11,-2.2 -11,-3.1 -2,-0.2 2,-0.6 -0.927 22.9-122.0-132.3 167.7 23.2 66.4 15.8 29 30 A L E -AC 16 36A 0 7,-2.6 7,-2.3 -2,-0.3 2,-0.7 -0.944 20.8-157.4-115.8 115.0 21.4 63.2 14.8 30 31 A W E + C 0 35A 19 -15,-3.0 2,-0.4 -2,-0.6 5,-0.2 -0.851 21.9 161.3 -99.0 112.7 23.6 60.1 14.8 31 32 A L E > - C 0 34A 0 3,-2.5 3,-2.1 -2,-0.7 -2,-0.0 -1.000 66.6 -34.5-134.4 129.4 22.2 57.3 12.7 32 33 A D T 3 S- 0 0 72 -2,-0.4 62,-2.7 62,-0.4 64,-0.1 -0.377 126.8 -28.2 52.5-126.2 24.4 54.4 11.4 33 34 A D T 3 S+ 0 0 59 60,-0.3 57,-3.3 -3,-0.1 2,-0.4 0.139 121.0 90.5-108.2 25.1 27.9 56.1 10.8 34 35 A T E < -CD 31 89A 17 -3,-2.1 -3,-2.5 55,-0.2 2,-0.4 -0.946 54.0-160.3-119.4 139.8 26.5 59.6 10.0 35 36 A V E -CD 30 88A 0 53,-2.7 53,-3.4 -2,-0.4 2,-0.4 -0.984 11.8-160.0-115.1 129.2 25.8 62.6 12.1 36 37 A Y E +CD 29 87A 17 -7,-2.3 -7,-2.6 -2,-0.4 51,-0.2 -0.857 22.5 152.2-105.4 131.8 23.4 65.3 10.6 37 38 A C E - D 0 86A 0 49,-1.6 49,-3.0 -2,-0.4 2,-0.2 -0.960 51.7 -74.2-152.3 166.2 23.4 68.7 11.9 38 39 A P E > - D 0 85A 0 0, 0.0 3,-1.5 0, 0.0 47,-0.2 -0.476 37.2-136.2 -61.2 131.1 22.6 72.3 10.8 39 40 A R G > S+ 0 0 33 45,-2.2 3,-2.2 1,-0.3 4,-0.2 0.758 95.9 80.3 -60.7 -21.8 25.4 73.5 8.6 40 41 A H G > + 0 0 21 44,-0.3 3,-1.4 1,-0.3 -1,-0.3 0.586 69.3 85.8 -65.1 -0.3 25.3 76.9 10.5 41 42 A V G < S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.3 -17,-0.3 0.752 82.3 60.1 -68.8 -23.8 27.4 75.1 13.2 42 43 A I G < S+ 0 0 14 -3,-2.2 2,-0.3 -4,-0.1 -1,-0.3 0.589 90.7 99.6 -82.3 -6.4 30.4 76.1 11.1 43 44 A C < - 0 0 4 -3,-1.4 2,-0.1 -4,-0.2 -22,-0.1 -0.594 59.7-147.6 -85.6 138.5 29.6 79.8 11.4 44 45 A T > - 0 0 57 -2,-0.3 4,-1.9 1,-0.1 -1,-0.0 -0.359 44.7 -93.5 -75.8 169.2 31.1 82.5 13.6 45 46 A A T 4 S+ 0 0 82 1,-0.2 4,-0.3 2,-0.2 -1,-0.1 0.838 131.4 44.6 -51.2 -37.2 28.8 85.4 14.8 46 47 A E T >> S+ 0 0 142 1,-0.2 3,-0.8 2,-0.2 4,-0.6 0.806 107.7 56.2 -82.0 -35.1 30.1 87.4 11.8 47 48 A D G >4 S+ 0 0 45 1,-0.2 3,-0.9 2,-0.1 -2,-0.2 0.880 94.6 73.8 -57.4 -37.0 29.8 84.5 9.3 48 49 A M G 3< S+ 0 0 34 -4,-1.9 140,-3.4 1,-0.3 -1,-0.2 0.673 85.3 58.6 -65.3 -20.0 26.1 84.3 10.2 49 50 A L G <4 S- 0 0 95 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.1 0.925 134.2 -2.7 -72.7 -40.9 24.9 87.3 8.4 50 51 A N S << S- 0 0 120 -3,-0.9 2,-0.2 -4,-0.6 -1,-0.2 -0.462 82.2-168.1-149.8 74.3 26.1 86.1 5.0 51 52 A P - 0 0 18 0, 0.0 2,-1.3 0, 0.0 3,-0.2 -0.467 20.3-147.6 -74.0 128.0 27.9 82.7 5.3 52 53 A N > + 0 0 105 -2,-0.2 4,-3.1 1,-0.2 5,-0.2 -0.722 27.5 177.8 -85.5 75.9 29.9 81.3 2.4 53 54 A Y H > S+ 0 0 9 -2,-1.3 4,-2.8 1,-0.2 5,-0.3 0.854 71.5 51.0 -57.6 -39.9 29.0 77.8 3.4 54 55 A E H > S+ 0 0 129 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.947 116.6 40.6 -66.7 -43.9 30.8 76.0 0.5 55 56 A D H > S+ 0 0 60 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.917 115.4 51.7 -69.1 -42.6 34.0 77.9 1.1 56 57 A L H < S+ 0 0 33 -4,-3.1 4,-0.3 1,-0.2 -2,-0.2 0.913 113.6 44.6 -62.8 -42.2 33.7 77.6 4.9 57 58 A L H >< S+ 0 0 13 -4,-2.8 3,-1.3 -5,-0.2 -1,-0.2 0.880 109.9 51.9 -73.6 -41.4 33.2 73.9 4.7 58 59 A I H 3< S+ 0 0 137 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.819 108.0 53.8 -70.0 -27.6 35.8 73.1 2.3 59 60 A R T 3< S+ 0 0 175 -4,-1.9 -1,-0.3 -5,-0.2 2,-0.2 0.573 92.8 96.4 -72.8 -13.5 38.4 75.0 4.4 60 61 A K < - 0 0 41 -3,-1.3 2,-0.2 -4,-0.3 19,-0.1 -0.602 66.7-140.0 -86.8 141.6 37.5 72.9 7.5 61 62 A S > - 0 0 54 -2,-0.2 3,-0.7 1,-0.1 4,-0.2 -0.505 24.7-116.5 -84.5 165.0 39.4 69.9 8.6 62 63 A N G > S+ 0 0 49 1,-0.2 3,-1.5 -2,-0.2 14,-0.3 0.850 115.6 62.3 -66.9 -29.7 37.6 66.8 10.0 63 64 A H G 3 S+ 0 0 169 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.655 87.5 71.9 -71.7 -19.8 39.4 67.5 13.3 64 65 A S G < S+ 0 0 39 -3,-0.7 2,-0.6 -43,-0.1 -42,-0.6 0.686 84.2 78.7 -73.5 -16.0 37.6 70.8 13.6 65 66 A F E < -B 21 0A 3 -3,-1.5 2,-0.7 -4,-0.2 11,-0.4 -0.865 64.6-163.0 -97.6 114.8 34.3 69.1 14.4 66 67 A L E -B 20 0A 57 -46,-3.5 -46,-3.4 -2,-0.6 2,-0.5 -0.909 10.2-177.1 -96.0 114.6 33.9 67.8 17.8 67 68 A V E -BE 19 74A 0 -2,-0.7 7,-3.0 7,-0.7 2,-0.4 -0.951 4.0-175.2-114.4 121.0 31.1 65.3 18.0 68 69 A Q E -BE 18 73A 47 -50,-2.3 -50,-2.6 -2,-0.5 2,-0.7 -0.980 21.8-160.4-122.2 131.0 30.3 63.9 21.4 69 70 A A E > S- E 0 72A 24 3,-2.7 3,-2.3 -2,-0.4 2,-0.5 -0.941 84.3 -43.9-101.3 107.3 27.8 61.2 22.4 70 71 A G T 3 S- 0 0 58 -2,-0.7 -52,-0.1 -54,-0.3 -2,-0.0 -0.629 125.9 -30.0 58.5-119.8 27.4 62.0 26.1 71 72 A N T 3 S+ 0 0 161 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.3 0.337 117.4 107.1-107.3 3.7 31.0 62.6 26.9 72 73 A V E < -E 69 0A 94 -3,-2.3 -3,-2.7 1,-0.0 2,-0.3 -0.715 65.6-133.7 -95.9 124.0 32.4 60.2 24.3 73 74 A Q E -E 68 0A 121 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.600 11.5-158.8 -78.4 133.5 34.1 61.7 21.3 74 75 A L E -E 67 0A 3 -7,-3.0 -7,-0.7 -2,-0.3 2,-0.3 -0.962 22.2-130.2-104.9 125.3 33.2 60.3 17.9 75 76 A R - 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