==== 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 2BX4 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS SIN2774; . AUTHOR K.H.G.VERSCHUEREN,J.R.MESTERS,J.BIGALKE,R.HILGENFELD . 298 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14221.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 205 68.8 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 . 66 22.1 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 . 44 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 17.1 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 0 0 0 1 0 0 1 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 1 3 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 3 A F 0 0 69 0, 0.0 2,-0.4 0, 0.0 208,-0.0 0.000 360.0 360.0 360.0 132.3 -1.5 8.5 24.7 2 4 A R - 0 0 220 1,-0.0 2,-0.8 2,-0.0 0, 0.0 -0.824 360.0-128.3-101.9 133.8 -1.6 6.2 21.7 3 5 A K - 0 0 85 -2,-0.4 2,-0.4 122,-0.0 122,-0.2 -0.712 34.5-157.2 -81.3 109.7 1.4 4.2 20.4 4 6 A M - 0 0 93 -2,-0.8 2,-0.3 289,-0.1 120,-0.1 -0.725 10.9-162.1-100.0 136.8 1.5 5.0 16.7 5 7 A A - 0 0 31 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.825 30.2-100.2-109.8 152.6 3.1 3.0 13.9 6 8 A F - 0 0 19 -2,-0.3 2,-0.1 142,-0.2 -1,-0.1 -0.335 50.3 -86.5 -65.8 149.2 4.0 4.2 10.4 7 9 A P - 0 0 100 0, 0.0 3,-0.4 0, 0.0 4,-0.1 -0.422 37.2-150.6 -56.5 128.2 1.6 3.4 7.5 8 10 A S >> + 0 0 18 1,-0.2 4,-2.3 -2,-0.1 3,-1.2 0.461 67.0 103.4 -86.3 -3.4 2.8 -0.1 6.3 9 11 A G H 3> S+ 0 0 48 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.800 77.4 49.3 -48.2 -48.0 1.8 0.4 2.6 10 12 A K H 34 S+ 0 0 93 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.695 116.8 44.0 -69.9 -20.9 5.2 1.1 1.1 11 13 A V H X4 S+ 0 0 0 -3,-1.2 3,-1.7 -4,-0.1 4,-0.2 0.799 99.8 69.2 -92.3 -35.4 6.7 -2.0 2.8 12 14 A E H >< S+ 0 0 87 -4,-2.3 3,-1.2 1,-0.3 -2,-0.2 0.822 95.4 56.3 -51.7 -38.8 3.7 -4.4 2.1 13 15 A G T 3< S+ 0 0 19 -4,-0.9 -1,-0.3 1,-0.2 82,-0.2 0.662 102.6 56.2 -69.6 -18.4 4.6 -4.5 -1.6 14 16 A C T < S+ 0 0 0 -3,-1.7 15,-3.1 81,-0.1 2,-0.5 0.366 82.7 111.4 -93.9 2.2 8.2 -5.6 -0.8 15 17 A M E < +A 28 0A 11 -3,-1.2 2,-0.3 -4,-0.2 13,-0.2 -0.699 36.5 154.0 -89.3 123.7 7.0 -8.7 1.2 16 18 A V E -A 27 0A 0 11,-2.3 11,-3.2 -2,-0.5 2,-0.4 -0.848 38.3-115.4-133.5 168.6 7.7 -12.1 -0.3 17 19 A Q E -AB 26 67A 25 50,-2.3 50,-2.1 -2,-0.3 2,-0.5 -0.935 16.0-157.1-112.1 137.5 8.2 -15.6 1.0 18 20 A V E -AB 25 66A 0 7,-3.1 7,-2.4 -2,-0.4 2,-0.6 -0.959 10.9-170.5-109.5 121.9 11.4 -17.6 0.7 19 21 A T E +AB 24 65A 29 46,-1.4 46,-1.8 -2,-0.5 2,-0.6 -0.935 9.4 174.4-119.8 110.1 10.9 -21.3 0.9 20 22 A C E > -A 23 0A 4 3,-2.6 3,-1.9 -2,-0.6 2,-0.4 -0.940 64.8 -54.9-116.8 107.0 14.0 -23.5 1.2 21 23 A G T 3 S- 0 0 73 -2,-0.6 20,-0.1 42,-0.5 22,-0.0 -0.511 121.8 -16.1 67.0-116.0 13.2 -27.2 1.8 22 24 A T T 3 S+ 0 0 129 -2,-0.4 2,-0.6 -3,-0.0 -1,-0.3 0.383 120.5 94.1 -98.0 -1.8 10.9 -27.5 4.8 23 25 A T E < +A 20 0A 32 -3,-1.9 -3,-2.6 17,-0.2 2,-0.4 -0.854 50.3 177.2-100.4 118.8 11.8 -24.0 6.0 24 26 A T E +A 19 0A 50 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.982 12.0 149.6-125.0 124.4 9.5 -21.1 4.9 25 27 A L E -A 18 0A 6 -7,-2.4 -7,-3.1 -2,-0.4 119,-0.2 -0.919 43.7 -79.0-145.9 170.1 10.0 -17.5 6.1 26 28 A N E -A 17 0A 0 117,-2.3 2,-0.3 -2,-0.3 -9,-0.2 -0.335 39.4-162.8 -77.0 152.0 9.4 -13.8 5.0 27 29 A G E -A 16 0A 0 -11,-3.2 -11,-2.3 9,-0.1 2,-0.6 -0.958 19.3-127.5-137.1 153.8 11.6 -11.9 2.6 28 30 A L E -AC 15 35A 0 7,-3.0 7,-2.9 -2,-0.3 2,-0.7 -0.901 21.5-160.1-102.9 117.9 12.3 -8.3 1.5 29 31 A W E + C 0 34A 21 -15,-3.1 2,-0.4 -2,-0.6 5,-0.2 -0.877 20.7 162.1-105.2 106.2 12.1 -7.6 -2.2 30 32 A L E > - C 0 33A 0 3,-2.0 3,-1.0 -2,-0.7 -2,-0.1 -0.996 63.0 -42.6-128.0 124.6 13.9 -4.5 -3.4 31 33 A D T 3 S- 0 0 59 -2,-0.4 62,-1.6 62,-0.3 2,-0.1 -0.337 123.6 -23.9 54.2-131.5 14.8 -3.9 -7.0 32 34 A D T 3 S+ 0 0 65 60,-0.2 57,-1.2 58,-0.1 2,-0.3 -0.288 123.3 91.8-100.6 46.5 16.2 -7.3 -8.4 33 35 A T E < -CD 30 88A 5 -3,-1.0 -3,-2.0 55,-0.2 2,-0.4 -0.997 55.4-159.9-142.1 142.3 17.2 -8.5 -5.0 34 36 A V E -CD 29 87A 0 53,-2.3 53,-2.7 -2,-0.3 2,-0.4 -0.977 11.1-162.8-127.1 119.2 15.5 -10.6 -2.2 35 37 A Y E +CD 28 86A 6 -7,-2.9 -7,-3.0 -2,-0.4 51,-0.2 -0.829 21.0 149.2-101.7 136.2 16.7 -10.4 1.4 36 38 A C E - D 0 85A 0 49,-1.1 49,-3.3 -2,-0.4 -9,-0.1 -0.964 54.7 -75.5-154.0 159.5 15.9 -13.0 4.1 37 39 A P E > - D 0 84A 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.335 38.1-133.3 -55.9 137.9 17.6 -14.4 7.2 38 40 A R G > S+ 0 0 34 45,-1.9 3,-1.3 1,-0.3 4,-0.2 0.599 96.5 82.4 -72.1 -11.5 20.3 -16.9 6.2 39 41 A H G > + 0 0 25 44,-0.3 3,-0.7 1,-0.2 -1,-0.3 0.488 67.6 88.4 -70.9 -1.7 19.0 -19.4 8.8 40 42 A V G < S+ 0 0 1 -3,-1.3 -1,-0.2 1,-0.2 -17,-0.2 0.782 83.6 54.8 -61.9 -30.5 16.4 -20.4 6.1 41 43 A I G < S+ 0 0 5 -3,-1.3 -1,-0.2 -4,-0.1 -2,-0.2 0.646 89.7 97.1 -80.4 -16.4 19.0 -22.9 4.7 42 44 A C < - 0 0 2 -3,-0.7 2,-0.3 -4,-0.2 -22,-0.1 -0.485 68.1-145.5 -74.1 145.6 19.3 -24.6 8.2 43 45 A T - 0 0 70 -2,-0.2 2,-3.5 -22,-0.0 3,-0.1 -0.486 39.1-104.6-115.5 58.7 17.3 -27.7 8.8 44 46 A A S S+ 0 0 61 -2,-0.3 3,-0.4 1,-0.3 4,-0.3 -0.166 122.2 55.8 55.5 -53.4 16.3 -27.5 12.6 45 47 A E S > S+ 0 0 160 -2,-3.5 3,-0.6 1,-0.2 -1,-0.3 0.760 105.9 53.5 -71.1 -28.3 18.9 -30.2 13.6 46 48 A D G > S+ 0 0 42 1,-0.2 3,-0.5 2,-0.1 -1,-0.2 0.558 89.7 79.5 -82.1 -12.5 21.5 -28.0 11.9 47 49 A M G 3 S+ 0 0 27 -3,-0.4 140,-2.2 1,-0.2 -1,-0.2 0.678 75.3 73.2 -72.5 -21.2 20.4 -25.0 14.0 48 50 A L G < S- 0 0 100 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.1 0.888 128.2 -13.5 -57.8 -44.7 22.4 -26.1 17.2 49 51 A N S < S- 0 0 113 -3,-0.5 -1,-0.2 -4,-0.2 2,-0.2 -0.560 82.5-166.0-162.0 88.0 25.7 -25.2 15.5 50 52 A P - 0 0 23 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.504 21.6-146.3 -85.4 148.5 25.6 -24.5 11.7 51 53 A N > - 0 0 88 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 -0.847 22.4-173.7-108.7 88.5 28.4 -24.2 9.2 52 54 A Y H > S+ 0 0 12 -2,-0.8 4,-1.9 1,-0.2 -1,-0.2 0.787 79.4 47.9 -59.6 -39.1 26.8 -21.5 7.0 53 55 A E H > S+ 0 0 107 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.930 115.8 46.1 -66.5 -47.2 29.5 -21.5 4.2 54 56 A D H > S+ 0 0 72 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.883 114.2 48.5 -58.8 -45.2 29.4 -25.3 4.1 55 57 A L H < S+ 0 0 7 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.823 111.7 49.4 -66.7 -35.0 25.5 -25.3 4.1 56 58 A L H >< S+ 0 0 24 -4,-1.9 3,-1.4 -5,-0.2 -2,-0.2 0.823 102.0 61.8 -74.4 -34.5 25.4 -22.7 1.3 57 59 A I H 3< S+ 0 0 143 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.874 105.4 47.6 -60.0 -40.2 27.9 -24.6 -1.0 58 60 A R T 3< S+ 0 0 159 -4,-1.1 2,-0.5 2,-0.0 -1,-0.3 0.350 99.8 87.8 -84.3 6.9 25.4 -27.6 -1.2 59 61 A K < - 0 0 43 -3,-1.4 2,-0.2 2,-0.0 19,-0.1 -0.918 60.5-167.6-107.3 132.5 22.5 -25.2 -1.9 60 62 A S > - 0 0 51 -2,-0.5 3,-1.5 1,-0.0 4,-0.2 -0.567 38.7 -96.8-108.8 174.6 21.7 -24.2 -5.5 61 63 A N G > S+ 0 0 50 1,-0.3 3,-0.6 -2,-0.2 14,-0.5 0.694 121.5 57.6 -65.3 -22.0 19.5 -21.5 -7.1 62 64 A H G 3 S+ 0 0 165 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.317 90.6 72.6 -92.1 6.1 16.6 -23.9 -7.5 63 65 A S G < S+ 0 0 41 -3,-1.5 2,-0.5 -43,-0.1 -42,-0.5 0.498 86.9 77.5 -92.0 -8.3 16.5 -24.8 -3.8 64 66 A F < - 0 0 12 -3,-0.6 2,-0.8 -4,-0.2 11,-0.3 -0.913 63.1-162.9-109.4 125.1 15.0 -21.3 -3.1 65 67 A L E -B 19 0A 68 -46,-1.8 -46,-1.4 -2,-0.5 2,-0.5 -0.830 9.3-174.4-109.3 93.1 11.3 -20.6 -3.7 66 68 A V E -B 18 0A 2 -2,-0.8 7,-2.1 -48,-0.2 2,-0.4 -0.766 9.3-179.2 -86.4 125.8 10.7 -16.9 -3.8 67 69 A Q E -BE 17 72A 49 -50,-2.1 -50,-2.3 -2,-0.5 2,-0.7 -0.983 25.1-164.9-137.5 123.6 7.0 -16.1 -4.1 68 70 A A E > - E 0 71A 24 3,-3.5 3,-1.2 -2,-0.4 2,-0.9 -0.575 67.1 -78.2-102.2 64.8 5.3 -12.7 -4.3 69 71 A G T 3 S- 0 0 51 -2,-0.7 50,-0.1 1,-0.3 -53,-0.0 -0.708 118.9 -0.1 79.1-107.0 1.7 -13.9 -3.5 70 72 A N T 3 S+ 0 0 167 -2,-0.9 2,-0.5 -3,-0.1 -1,-0.3 0.777 122.3 81.7 -80.5 -31.4 0.5 -15.4 -6.8 71 73 A V E < -E 68 0A 96 -3,-1.2 -3,-3.5 -4,-0.0 2,-0.5 -0.670 62.6-159.5 -86.2 123.0 3.8 -14.7 -8.7 72 74 A Q E -E 67 0A 123 -2,-0.5 -5,-0.2 -5,-0.2 -2,-0.0 -0.870 13.4-165.8 -96.2 131.6 6.7 -17.1 -8.3 73 75 A L - 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