==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-AUG-05 2AMD . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,X.XUE,K.YANG,Q.ZHAO,M.BARTLAM,Z.RAO . 613 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 140 22.8 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 . 61 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.1 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 2 0 4 2 2 2 0 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 0 6 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 -3 A P 0 0 94 0, 0.0 451,-0.1 0, 0.0 217,-0.1 0.000 360.0 360.0 360.0 -42.0 89.0 -18.8 33.6 2 -2 A L - 0 0 9 1,-0.1 450,-2.3 449,-0.1 216,-0.0 0.582 360.0 -73.4 -70.7 -11.5 88.0 -16.0 31.2 3 -1 A G - 0 0 2 448,-0.2 -1,-0.1 215,-0.1 476,-0.1 0.562 58.4-108.9 122.6 23.7 84.9 -17.7 30.0 4 0 A S S S+ 0 0 77 214,-0.1 479,-0.1 1,-0.1 283,-0.1 0.683 94.5 84.6 20.3 61.0 86.4 -20.4 27.8 5 1 A S S S- 0 0 43 1,-0.2 -1,-0.1 445,-0.1 282,-0.1 -0.069 87.8 -11.7-179.8 69.0 85.4 -18.9 24.5 6 2 A G - 0 0 22 1,-0.0 2,-0.8 2,-0.0 -1,-0.2 0.430 53.4-119.4 105.0 123.0 87.5 -16.2 22.8 7 3 A F - 0 0 21 279,-0.8 2,-0.1 -3,-0.1 444,-0.1 -0.822 36.7-141.4 -91.7 111.3 90.4 -13.9 23.6 8 4 A R - 0 0 28 -2,-0.8 2,-2.0 1,-0.1 432,-0.0 -0.459 15.1-121.1 -74.2 143.9 89.1 -10.3 23.2 9 5 A K - 0 0 85 -2,-0.1 122,-0.4 430,-0.1 2,-0.3 -0.630 45.0-164.8 -82.9 83.2 91.4 -7.7 21.7 10 6 A M - 0 0 7 -2,-2.0 2,-0.3 428,-0.1 428,-0.2 -0.552 9.9-151.6 -78.4 134.1 91.1 -5.6 24.8 11 7 A A B -A 437 0A 2 426,-2.8 426,-2.9 -2,-0.3 3,-0.1 -0.669 28.9 -99.0 -98.9 154.9 92.2 -1.9 24.8 12 8 A F - 0 0 11 -2,-0.3 424,-0.2 424,-0.2 -1,-0.1 -0.379 53.5 -85.5 -67.8 150.9 93.5 -0.1 27.8 13 9 A P - 0 0 9 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.405 43.8-152.9 -56.7 133.8 90.9 2.1 29.6 14 10 A S >> + 0 0 0 1,-0.2 4,-2.2 2,-0.1 3,-1.1 0.464 63.1 103.3 -96.1 0.5 91.1 5.4 27.6 15 11 A G H 3> S+ 0 0 18 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.852 77.3 54.8 -48.9 -47.9 90.0 8.0 30.2 16 12 A K H 34 S+ 0 0 88 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.801 114.0 42.1 -60.7 -28.7 93.5 9.3 31.0 17 13 A V H X4 S+ 0 0 1 -3,-1.1 3,-2.0 2,-0.2 4,-0.4 0.810 105.4 61.9 -87.1 -33.8 94.2 10.1 27.3 18 14 A E H >< S+ 0 0 31 -4,-2.2 3,-1.2 1,-0.3 -2,-0.2 0.865 98.1 60.4 -58.5 -34.8 90.7 11.5 26.6 19 15 A G T 3< S+ 0 0 15 -4,-1.6 82,-0.3 1,-0.2 -1,-0.3 0.465 103.4 51.4 -73.6 0.2 91.5 14.2 29.1 20 16 A C T < S+ 0 0 1 -3,-2.0 15,-3.3 82,-0.0 2,-0.4 0.411 84.0 108.1-114.3 -1.9 94.5 15.3 27.0 21 17 A M E < +I 34 0B 15 -3,-1.2 2,-0.3 -4,-0.4 13,-0.2 -0.636 38.5 161.7 -86.4 134.1 92.8 15.7 23.6 22 18 A V E -I 33 0B 3 11,-2.1 11,-2.7 -2,-0.4 2,-0.4 -0.868 37.4-106.7-138.9 170.8 92.1 19.1 22.1 23 19 A Q E -IJ 32 73B 32 50,-2.6 50,-2.5 -2,-0.3 2,-0.5 -0.867 27.5-164.8-105.4 134.4 91.3 20.7 18.7 24 20 A V E -IJ 31 72B 0 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.980 6.5-175.4-122.9 125.7 94.0 22.6 16.8 25 21 A T E +IJ 30 71B 19 46,-2.6 46,-2.9 -2,-0.5 2,-0.4 -0.966 11.3 179.0-124.5 135.8 93.2 24.9 13.9 26 22 A C E > S-IJ 29 70B 4 3,-2.5 3,-2.5 -2,-0.4 2,-0.5 -0.958 71.8 -45.8-133.3 110.8 95.5 26.8 11.6 27 23 A G T 3 S- 0 0 69 42,-0.6 22,-0.1 -2,-0.4 20,-0.1 -0.520 125.8 -23.2 67.2-117.9 93.7 28.8 8.9 28 24 A T T 3 S+ 0 0 121 -2,-0.5 2,-0.7 -3,-0.1 -1,-0.3 0.334 116.7 102.6-106.2 4.1 91.2 26.3 7.5 29 25 A T E < +I 26 0B 30 -3,-2.5 -3,-2.5 17,-0.2 2,-0.4 -0.809 47.9 179.9 -96.4 115.9 93.1 23.2 8.7 30 26 A T E +I 25 0B 50 -2,-0.7 2,-0.2 -5,-0.2 -5,-0.2 -0.944 13.0 139.0-119.4 134.3 91.7 21.5 11.8 31 27 A L E -I 24 0B 6 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.3 -0.830 47.7 -67.1-151.4-169.6 93.0 18.4 13.5 32 28 A N E -I 23 0B 0 117,-2.1 2,-0.3 -2,-0.2 -9,-0.2 -0.658 37.5-166.8 -96.6 147.9 93.7 16.9 16.9 33 29 A G E -I 22 0B 0 -11,-2.7 -11,-2.1 -2,-0.3 2,-0.6 -0.910 19.2-130.6-129.8 157.2 96.3 17.9 19.5 34 30 A L E -IK 21 41B 0 7,-2.9 7,-2.9 -2,-0.3 2,-0.7 -0.938 20.9-159.0-110.2 116.9 97.8 16.3 22.7 35 31 A W E + K 0 40B 22 -15,-3.3 2,-0.5 -2,-0.6 5,-0.2 -0.852 19.5 164.6-105.0 108.8 97.8 18.6 25.7 36 32 A L E > - K 0 39B 1 3,-2.4 3,-1.9 -2,-0.7 -2,-0.1 -0.990 65.5 -43.4-126.0 122.9 100.2 17.7 28.5 37 33 A D T 3 S- 0 0 67 -2,-0.5 62,-2.7 62,-0.3 64,-0.1 -0.346 124.8 -22.9 52.8-130.2 101.1 20.3 31.1 38 34 A D T 3 S+ 0 0 66 60,-0.3 57,-1.9 -3,-0.1 2,-0.4 -0.038 121.3 86.3-101.9 35.5 101.6 23.6 29.2 39 35 A T E < -KL 36 94B 14 -3,-1.9 -3,-2.4 55,-0.2 2,-0.5 -0.992 56.4-157.1-133.9 139.8 102.4 22.1 25.8 40 36 A V E -KL 35 93B 0 53,-2.5 53,-2.7 -2,-0.4 2,-0.4 -0.977 13.0-158.6-117.4 122.6 100.1 21.0 23.0 41 37 A Y E +KL 34 92B 21 -7,-2.9 -7,-2.9 -2,-0.5 51,-0.2 -0.844 22.9 151.6-102.0 135.1 101.6 18.5 20.5 42 38 A C E - L 0 91B 0 49,-1.5 49,-2.5 -2,-0.4 -9,-0.1 -0.968 51.4 -77.2-154.0 164.1 100.1 18.0 16.9 43 39 A P E > - L 0 90B 0 0, 0.0 3,-1.4 0, 0.0 47,-0.3 -0.448 38.6-131.5 -65.5 138.8 101.2 17.0 13.5 44 40 A R G > S+ 0 0 30 45,-2.4 3,-2.1 1,-0.3 46,-0.1 0.776 98.4 78.4 -63.6 -25.0 103.2 19.8 11.7 45 41 A H G > + 0 0 22 44,-0.4 3,-1.6 1,-0.3 -1,-0.3 0.504 68.1 90.5 -64.9 3.9 101.1 19.5 8.5 46 42 A V G < S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.3 -20,-0.2 0.765 81.4 57.7 -68.2 -22.3 98.4 21.4 10.4 47 43 A I G < S+ 0 0 6 -3,-2.1 -1,-0.3 -4,-0.1 2,-0.2 0.425 92.2 97.8 -87.2 2.9 100.1 24.5 9.0 48 44 A C < - 0 0 1 -3,-1.6 2,-0.2 -4,-0.1 -22,-0.1 -0.615 62.1-146.3 -92.7 151.1 99.5 23.2 5.5 49 45 A T > - 0 0 69 -2,-0.2 3,-0.9 3,-0.1 -2,-0.0 -0.564 40.9 -78.3-106.9 174.2 96.7 24.1 3.1 50 46 A A T 3 S+ 0 0 93 1,-0.3 3,-0.2 -2,-0.2 -2,-0.0 0.844 127.2 28.9 -35.9 -64.3 94.9 22.0 0.5 51 47 A E T > S+ 0 0 150 1,-0.2 2,-1.0 2,-0.1 3,-0.7 0.583 102.5 82.4 -81.2 -11.7 97.5 22.0 -2.3 52 48 A D T < + 0 0 47 -3,-0.9 -1,-0.2 1,-0.2 -3,-0.1 -0.305 69.7 82.9 -91.9 53.7 100.5 22.4 -0.1 53 49 A M T 3 + 0 0 47 -2,-1.0 140,-3.5 -3,-0.2 -1,-0.2 0.450 63.1 81.4-130.1 -6.8 101.0 18.7 0.8 54 50 A L S < S- 0 0 110 -3,-0.7 -2,-0.1 138,-0.2 -3,-0.0 0.939 126.2 -19.2 -66.0 -47.2 102.8 17.2 -2.1 55 51 A N S S- 0 0 107 137,-0.1 -1,-0.2 138,-0.1 -2,-0.1 -0.340 81.9-171.3-160.7 65.0 106.2 18.4 -0.8 56 52 A P - 0 0 8 0, 0.0 2,-1.1 0, 0.0 3,-0.1 -0.296 24.7-134.3 -65.6 144.9 105.7 21.3 1.7 57 53 A N > - 0 0 78 1,-0.2 4,-2.1 2,-0.1 3,-0.3 -0.783 27.2-176.2 -98.6 86.8 108.7 23.3 3.0 58 54 A Y H > S+ 0 0 10 -2,-1.1 4,-2.7 1,-0.2 5,-0.2 0.872 75.2 57.1 -53.5 -46.3 107.6 23.2 6.6 59 55 A E H > S+ 0 0 99 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.919 113.6 41.0 -53.8 -45.4 110.4 25.4 8.0 60 56 A D H > S+ 0 0 93 -3,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.829 112.5 53.2 -74.4 -32.3 109.4 28.2 5.6 61 57 A L H >< S+ 0 0 20 -4,-2.1 3,-0.5 1,-0.2 -2,-0.2 0.880 107.4 53.2 -69.2 -36.0 105.6 27.7 6.1 62 58 A L H >< S+ 0 0 21 -4,-2.7 3,-2.3 1,-0.2 -1,-0.2 0.862 97.4 65.3 -66.6 -36.4 106.1 28.0 9.9 63 59 A I H 3< S+ 0 0 134 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.838 98.2 54.8 -54.5 -35.6 108.0 31.3 9.5 64 60 A R T << S+ 0 0 159 -4,-0.8 2,-0.3 -3,-0.5 -1,-0.3 0.462 96.9 86.0 -79.7 -0.6 104.8 32.9 8.2 65 61 A K < - 0 0 46 -3,-2.3 2,-0.2 -4,-0.1 -18,-0.0 -0.789 56.7-169.6-104.4 144.7 102.8 31.7 11.3 66 62 A S > - 0 0 54 -2,-0.3 3,-2.0 17,-0.0 4,-0.4 -0.728 45.4 -94.5-120.2 172.6 102.6 33.6 14.6 67 63 A N G > S+ 0 0 48 1,-0.3 3,-1.3 -2,-0.2 14,-0.3 0.864 127.1 58.8 -56.7 -32.7 101.2 32.4 17.9 68 64 A H G 3 S+ 0 0 171 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.617 88.9 72.7 -71.8 -12.6 97.9 34.0 16.8 69 65 A S G < S+ 0 0 36 -3,-2.0 -42,-0.6 -43,-0.1 2,-0.5 0.669 88.6 75.4 -73.9 -17.7 97.8 31.8 13.7 70 66 A F E < -J 26 0B 8 -3,-1.3 2,-0.6 -4,-0.4 11,-0.4 -0.863 61.6-168.4-104.6 125.9 97.0 28.8 16.0 71 67 A L E -J 25 0B 54 -46,-2.9 -46,-2.6 -2,-0.5 2,-0.5 -0.936 9.3-174.9-111.9 111.1 93.5 28.4 17.5 72 68 A V E -JM 24 79B 0 7,-0.7 7,-3.7 -2,-0.6 2,-0.4 -0.917 0.9-172.1-109.8 131.0 93.4 25.7 20.2 73 69 A Q E -JM 23 78B 56 -50,-2.5 -50,-2.6 -2,-0.5 2,-0.7 -0.982 15.3-165.8-127.4 128.3 90.2 24.6 21.8 74 70 A A E > S- M 0 77B 28 3,-2.6 3,-2.0 -2,-0.4 2,-0.4 -0.941 77.5 -46.2-108.2 106.9 89.6 22.4 24.7 75 71 A G T 3 S- 0 0 73 -2,-0.7 -52,-0.1 1,-0.3 50,-0.0 -0.543 124.9 -23.8 68.0-124.3 85.9 21.6 24.6 76 72 A N T 3 S+ 0 0 150 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.3 0.227 120.9 92.5-104.1 13.1 84.2 24.9 24.0 77 73 A V E < S-M 74 0B 92 -3,-2.0 -3,-2.6 2,-0.0 2,-0.4 -0.874 72.0-126.2-112.6 141.6 87.1 27.0 25.5 78 74 A Q E -M 73 0B 128 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.3 -0.681 15.3-148.2 -87.0 134.9 90.0 28.6 23.6 79 75 A L E -M 72 0B 9 -7,-3.7 -7,-0.7 -2,-0.4 2,-0.3 -0.908 20.6-128.2-104.2 114.0 93.5 27.9 24.8 80 76 A R - 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