==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-MAR-11 3AW1 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR K.AKAJI,H.KONNO,H.MITSUI,K.TERUYA,Y.HATTORI,T.OZAKI,M.KUSUNO . 601 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25316.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 390 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 138 23.0 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 . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 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 . 59 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 17.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 4 0 4 3 2 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 0 PARALLEL BRIDGES PER LADDER . 8 2 4 4 2 6 0 2 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 2 0 2 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 42 0, 0.0 441,-1.9 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 177.7 -13.7 -13.6 -16.8 2 2 A G - 0 0 20 439,-0.2 2,-0.4 1,-0.1 439,-0.2 -0.078 360.0-125.5 93.3 157.9 -14.1 -10.1 -15.8 3 3 A F + 0 0 27 437,-0.2 2,-0.3 279,-0.1 -1,-0.1 -0.939 31.9 167.4-142.6 125.2 -11.5 -8.0 -14.1 4 4 A R - 0 0 34 -2,-0.4 2,-0.9 437,-0.0 295,-0.0 -0.905 47.2-101.8-130.8 155.6 -12.0 -6.2 -10.9 5 5 A K - 0 0 63 -2,-0.3 2,-0.5 424,-0.1 424,-0.3 -0.716 53.8-167.1 -77.4 112.0 -9.8 -4.4 -8.4 6 6 A M - 0 0 10 -2,-0.9 422,-0.2 422,-0.1 2,-0.2 -0.890 13.1-151.7-110.9 129.7 -9.8 -7.2 -5.9 7 7 A A B -A 427 0A 2 420,-2.7 420,-2.3 -2,-0.5 120,-0.1 -0.585 29.2-102.6 -84.8 159.8 -8.5 -7.1 -2.3 8 8 A F - 0 0 22 142,-0.2 418,-0.2 418,-0.2 -1,-0.1 -0.485 52.5 -86.6 -70.5 151.8 -7.1 -10.0 -0.3 9 9 A P - 0 0 10 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.433 40.7-150.4 -61.0 136.4 -9.5 -11.6 2.1 10 10 A S > + 0 0 0 1,-0.2 4,-2.3 2,-0.1 3,-0.5 0.391 64.6 102.6 -96.3 -0.6 -9.1 -9.6 5.3 11 11 A G H > S+ 0 0 21 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.853 80.2 52.8 -59.0 -41.0 -9.9 -12.1 8.1 12 12 A K H 4 S+ 0 0 80 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.873 116.1 41.9 -63.1 -37.6 -6.3 -12.7 9.1 13 13 A V H >4 S+ 0 0 0 -3,-0.5 3,-2.4 -4,-0.2 4,-0.4 0.853 102.6 66.2 -69.1 -39.0 -5.8 -9.0 9.5 14 14 A E H >< S+ 0 0 41 -4,-2.3 3,-1.1 1,-0.3 -2,-0.2 0.852 97.5 57.2 -59.2 -33.6 -9.1 -8.2 11.1 15 15 A G T 3< S+ 0 0 19 -4,-1.2 -1,-0.3 1,-0.3 82,-0.3 0.401 102.2 55.2 -81.7 1.4 -8.0 -10.2 14.1 16 16 A C T < S+ 0 0 0 -3,-2.4 15,-3.2 81,-0.0 2,-0.4 0.454 81.7 108.3-107.7 -4.2 -5.0 -8.1 14.7 17 17 A M E < +I 30 0B 15 -3,-1.1 2,-0.3 -4,-0.4 54,-0.2 -0.629 39.5 164.6 -86.1 134.3 -6.7 -4.8 14.9 18 18 A V E -I 29 0B 2 11,-2.1 11,-2.4 -2,-0.4 2,-0.4 -0.857 34.5-107.9-133.8 168.5 -6.9 -2.9 18.2 19 19 A Q E -IJ 28 69B 29 50,-2.5 50,-2.2 -2,-0.3 2,-0.4 -0.830 25.7-165.3-101.3 136.2 -7.6 0.5 19.5 20 20 A V E -IJ 27 68B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.4 -0.978 6.5-177.6-126.3 122.1 -5.0 2.8 21.0 21 21 A T E +IJ 26 67B 18 46,-2.3 46,-2.4 -2,-0.4 2,-0.4 -0.949 11.2 176.0-118.9 133.2 -5.8 5.9 23.1 22 22 A C E > S-IJ 25 66B 7 3,-2.0 3,-2.2 -2,-0.4 2,-0.2 -0.965 70.6 -50.5-130.6 115.2 -3.3 8.4 24.6 23 23 A G T 3 S- 0 0 65 42,-0.6 20,-0.0 -2,-0.4 44,-0.0 -0.392 125.0 -13.2 59.5-123.1 -5.1 11.2 26.2 24 24 A T T 3 S+ 0 0 129 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.314 117.7 92.5 -91.2 4.0 -7.7 12.6 23.8 25 25 A T E < -I 22 0B 35 -3,-2.2 -3,-2.0 17,-0.2 2,-0.4 -0.891 49.3-177.4-109.6 125.4 -6.4 10.8 20.7 26 26 A T E +I 21 0B 47 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.980 15.0 148.0-120.0 133.6 -7.6 7.5 19.6 27 27 A L E -I 20 0B 4 -7,-2.5 -7,-2.9 -2,-0.4 119,-0.2 -0.887 44.4 -79.4-150.4 177.7 -6.3 5.5 16.6 28 28 A N E -I 19 0B 0 117,-2.3 2,-0.3 -2,-0.3 -9,-0.2 -0.513 36.2-169.5 -86.0 154.9 -5.7 2.0 15.4 29 29 A G E -I 18 0B 0 -11,-2.4 -11,-2.1 -2,-0.2 2,-0.6 -0.933 21.3-124.7-134.0 162.8 -2.9 -0.4 16.4 30 30 A L E -IK 17 37B 0 7,-2.8 7,-2.2 -2,-0.3 2,-0.8 -0.929 20.2-157.1-112.8 117.3 -1.7 -3.7 15.1 31 31 A W E + K 0 36B 22 -15,-3.2 2,-0.4 -2,-0.6 5,-0.2 -0.815 23.0 160.5-103.7 103.4 -1.5 -6.4 17.7 32 32 A L E > - K 0 35B 1 3,-2.0 3,-2.5 -2,-0.8 -2,-0.0 -0.974 64.4 -36.1-122.2 134.6 0.9 -9.2 16.8 33 33 A D T 3 S- 0 0 72 -2,-0.4 62,-2.3 62,-0.3 64,-0.1 -0.313 124.8 -29.5 50.9-126.3 2.4 -11.6 19.3 34 34 A D T 3 S+ 0 0 57 60,-0.2 57,-2.2 58,-0.1 2,-0.4 0.002 122.2 86.4-105.7 27.1 2.9 -9.5 22.4 35 35 A T E < -KL 32 90B 14 -3,-2.5 -3,-2.0 55,-0.2 2,-0.5 -0.971 57.6-154.8-128.1 141.4 3.5 -6.1 20.7 36 36 A V E -KL 31 89B 0 53,-2.4 53,-2.3 -2,-0.4 2,-0.4 -0.973 12.9-156.6-115.3 130.2 1.1 -3.5 19.5 37 37 A Y E +KL 30 88B 12 -7,-2.2 -7,-2.8 -2,-0.5 51,-0.2 -0.891 24.5 149.5-107.1 135.3 2.2 -1.2 16.6 38 38 A C E - L 0 87B 0 49,-1.7 49,-2.5 -2,-0.4 2,-0.2 -0.973 51.9 -75.1-154.5 163.3 0.8 2.2 16.1 39 39 A P E > - L 0 86B 0 0, 0.0 3,-1.7 0, 0.0 47,-0.2 -0.459 37.5-133.7 -64.0 135.7 1.6 5.7 14.7 40 40 A R G > S+ 0 0 42 45,-2.1 3,-2.2 1,-0.3 46,-0.1 0.770 98.4 78.6 -63.6 -21.4 3.8 7.6 17.2 41 41 A H G > + 0 0 23 44,-0.3 3,-2.0 1,-0.3 -1,-0.3 0.556 65.3 90.6 -70.5 2.1 1.6 10.6 16.7 42 42 A V G < S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.3 -20,-0.2 0.831 83.3 58.4 -61.4 -26.2 -0.9 8.9 19.0 43 43 A I G < S+ 0 0 7 -3,-2.2 2,-0.4 -4,-0.1 -1,-0.3 0.456 93.8 88.5 -84.3 0.2 1.1 10.8 21.6 44 44 A C < - 0 0 4 -3,-2.0 2,-0.2 -4,-0.1 -22,-0.1 -0.761 64.9-143.6-106.9 142.0 0.4 14.2 20.1 45 45 A T > - 0 0 59 -2,-0.4 4,-1.8 1,-0.1 -2,-0.0 -0.532 41.1-100.0 -81.7 169.6 -2.4 16.6 20.5 46 46 A A H > S+ 0 0 86 1,-0.3 4,-0.5 2,-0.2 143,-0.1 0.871 128.1 48.2 -61.1 -39.5 -3.5 18.5 17.5 47 47 A E H >4 S+ 0 0 149 1,-0.2 3,-0.9 2,-0.2 4,-0.5 0.845 106.8 58.0 -64.1 -36.5 -1.5 21.5 18.6 48 48 A D H >4 S+ 0 0 46 1,-0.2 3,-1.3 2,-0.2 -2,-0.2 0.896 94.5 65.8 -62.2 -36.1 1.4 19.2 19.2 49 49 A M H 3< S+ 0 0 18 -4,-1.8 140,-1.7 1,-0.3 -1,-0.2 0.772 86.0 71.2 -61.9 -25.8 1.3 18.1 15.5 50 50 A L T << S- 0 0 106 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.840 127.1 -5.3 -60.7 -38.8 2.3 21.6 14.3 51 51 A N S < S- 0 0 136 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 -0.245 85.2-179.8-151.8 62.7 5.8 21.2 15.6 52 52 A P - 0 0 17 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.350 22.0-161.0 -71.4 141.2 6.3 18.1 17.5 53 53 A N > - 0 0 87 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.936 13.3-167.0-109.0 105.6 9.4 16.9 19.1 54 54 A Y H > S+ 0 0 13 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.859 81.4 54.5 -65.0 -37.7 8.7 13.3 19.6 55 55 A E H > S+ 0 0 130 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.937 112.6 45.4 -62.9 -41.3 11.6 12.4 21.9 56 56 A D H > S+ 0 0 78 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.929 114.0 48.2 -62.8 -46.3 10.4 15.2 24.3 57 57 A L H < S+ 0 0 20 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.876 109.6 54.4 -63.2 -39.4 6.8 14.1 24.0 58 58 A L H >< S+ 0 0 21 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.849 100.6 54.9 -64.5 -42.2 7.6 10.4 24.6 59 59 A I H 3< S+ 0 0 121 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.701 98.8 65.8 -68.9 -16.4 9.5 10.7 27.9 60 60 A R T 3< S+ 0 0 167 -4,-0.6 2,-0.3 -3,-0.5 -1,-0.3 0.287 96.5 73.7 -87.8 12.1 6.6 12.5 29.3 61 61 A K < - 0 0 61 -3,-1.6 2,-0.3 3,-0.0 -18,-0.0 -0.863 62.2-163.0-124.1 156.9 4.6 9.3 29.0 62 62 A S > - 0 0 42 -2,-0.3 3,-2.5 17,-0.0 4,-0.4 -0.802 45.1 -86.8-131.4 175.2 4.6 6.1 30.8 63 63 A N G > S+ 0 0 51 1,-0.3 3,-1.0 -2,-0.3 14,-0.2 0.856 127.0 52.5 -58.0 -32.6 3.4 2.7 30.1 64 64 A H G 3 S+ 0 0 153 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.465 83.8 80.9 -89.5 4.1 0.0 3.7 31.5 65 65 A S G < S+ 0 0 32 -3,-2.5 -42,-0.6 1,-0.1 2,-0.5 0.636 89.7 73.4 -68.9 -12.7 -0.4 6.8 29.4 66 66 A F E < -J 22 0B 5 -3,-1.0 2,-0.6 -4,-0.4 11,-0.4 -0.896 63.0-168.3-114.0 122.2 -1.6 4.2 26.8 67 67 A L E -J 21 0B 74 -46,-2.4 -46,-2.3 -2,-0.5 2,-0.5 -0.941 7.0-168.5-110.8 124.2 -4.8 2.3 26.8 68 68 A V E -JM 20 75B 0 7,-0.8 7,-3.0 -2,-0.6 2,-0.5 -0.945 2.9-169.5-113.8 121.2 -5.1 -0.5 24.4 69 69 A Q E -JM 19 74B 65 -50,-2.2 -50,-2.5 -2,-0.5 2,-0.6 -0.942 10.7-173.6-117.5 121.4 -8.4 -2.1 23.7 70 70 A A S S- 0 0 17 3,-2.4 3,-0.1 -2,-0.5 -52,-0.1 -0.936 72.2 -51.2-107.3 111.7 -9.0 -5.3 21.8 71 71 A G S S- 0 0 70 -2,-0.6 -52,-0.1 1,-0.2 50,-0.0 -0.441 119.2 -31.0 57.6-133.9 -12.7 -5.8 21.4 72 72 A N S S+ 0 0 155 -3,-0.1 -1,-0.2 -2,-0.1 -2,-0.1 0.969 121.1 92.5 -69.0 -55.7 -13.9 -5.4 25.0 73 73 A V - 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