==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-DEC-07 2VJ1 . COMPND 2 MOLECULE: SARS CORONAVIRUS MAIN PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN SARS CORONAVIRUS; . AUTHOR K.H.G.VERSCHUEREN,K.PUMPOR,S.ANEMUELLER,J.R.MESTERS, . 600 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25679.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 140 23.3 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 . 55 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 17.3 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 3 2 3 4 1 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 0 2 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 . 9 1 6 3 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 1 1 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 2 0, 0.0 209,-0.1 0, 0.0 439,-0.1 0.000 360.0 360.0 360.0-141.6 -11.8 -13.0 26.3 2 3 A F + 0 0 88 437,-0.5 2,-0.4 2,-0.0 438,-0.1 0.939 360.0 52.8 -89.4 -58.7 -15.0 -12.7 24.2 3 4 A R S S- 0 0 33 436,-0.1 2,-0.4 434,-0.0 -1,-0.0 -0.694 74.6-137.1 -85.0 131.4 -15.9 -9.0 24.0 4 5 A K - 0 0 63 -2,-0.4 2,-0.4 122,-0.1 122,-0.1 -0.717 31.0-160.9 -77.7 131.7 -13.3 -6.5 22.8 5 6 A M - 0 0 22 -2,-0.4 2,-0.3 421,-0.1 421,-0.2 -0.950 14.5-145.9-123.3 145.3 -13.5 -3.5 25.2 6 7 A A B -A 425 0A 7 419,-2.5 419,-2.4 -2,-0.4 120,-0.1 -0.653 35.8 -98.8 -90.6 156.5 -12.5 0.1 25.0 7 8 A F - 0 0 16 -2,-0.3 417,-0.2 417,-0.2 2,-0.1 -0.508 52.0 -87.3 -65.1 146.7 -11.3 2.1 28.0 8 9 A P - 0 0 10 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.394 41.7-150.7 -54.3 132.1 -13.9 4.3 29.6 9 10 A S >> + 0 0 0 1,-0.2 4,-2.7 299,-0.2 3,-1.2 0.446 64.7 103.4 -94.1 -1.2 -13.6 7.6 27.6 10 11 A G H 3> S+ 0 0 16 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.870 79.7 51.6 -50.0 -51.4 -14.7 10.2 30.2 11 12 A K H 34 S+ 0 0 61 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.745 116.2 41.9 -58.2 -30.8 -11.2 11.4 31.0 12 13 A V H X4 S+ 0 0 0 -3,-1.2 3,-1.7 2,-0.1 4,-0.5 0.776 105.6 62.5 -87.4 -34.9 -10.4 12.0 27.4 13 14 A E H >< S+ 0 0 29 -4,-2.7 3,-1.2 1,-0.3 -2,-0.2 0.885 98.3 58.7 -54.1 -40.9 -13.8 13.5 26.5 14 15 A G T 3< S+ 0 0 18 -4,-1.9 82,-0.3 1,-0.2 -1,-0.3 0.502 105.5 50.8 -68.6 -5.9 -13.0 16.3 28.9 15 16 A C T < S+ 0 0 0 -3,-1.7 15,-3.0 81,-0.1 2,-0.3 0.444 83.9 110.7-107.1 -2.6 -9.9 17.2 26.8 16 17 A M E < +I 29 0B 12 -3,-1.2 2,-0.3 -4,-0.5 54,-0.2 -0.572 38.7 167.6 -86.0 132.7 -11.5 17.3 23.4 17 18 A V E -I 28 0B 0 11,-2.1 11,-2.3 -2,-0.3 2,-0.4 -0.874 33.9-117.0-133.3 166.6 -11.8 20.7 21.6 18 19 A Q E -IJ 27 68B 46 50,-2.3 50,-2.5 -2,-0.3 2,-0.5 -0.912 26.1-162.3-107.0 132.1 -12.7 21.9 18.1 19 20 A V E -IJ 26 67B 0 7,-3.2 7,-2.6 -2,-0.4 2,-0.4 -0.983 8.4-175.1-121.4 124.6 -9.9 23.8 16.2 20 21 A T E -IJ 25 66B 21 46,-2.6 46,-2.4 -2,-0.5 2,-0.5 -0.964 16.7-179.6-122.6 128.3 -10.7 26.0 13.2 21 22 A C E > S-IJ 24 65B 10 3,-2.1 3,-2.7 -2,-0.4 2,-0.3 -0.982 71.4 -61.7-118.1 117.8 -8.5 27.9 10.8 22 23 A G T 3 S- 0 0 74 42,-0.6 20,-0.0 -2,-0.5 44,-0.0 -0.240 125.3 -4.5 45.6-102.8 -10.7 29.7 8.3 23 24 A T T 3 S+ 0 0 124 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.528 115.6 88.4-101.8 -8.0 -12.5 26.9 6.5 24 25 A T E < -I 21 0B 37 -3,-2.7 -3,-2.1 17,-0.3 2,-0.4 -0.811 50.8-178.3 -96.6 129.0 -10.8 23.9 8.1 25 26 A T E +I 20 0B 47 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.997 14.5 146.2-123.8 127.8 -12.2 22.4 11.4 26 27 A L E -I 19 0B 5 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.3 -0.819 45.2 -78.6-139.3-170.3 -10.7 19.5 13.2 27 28 A N E -I 18 0B 0 117,-2.7 2,-0.3 -2,-0.2 -9,-0.2 -0.667 36.3-170.2 -92.7 143.1 -10.2 18.1 16.8 28 29 A G E -I 17 0B 0 -11,-2.3 -11,-2.1 -2,-0.3 2,-0.5 -0.915 21.6-126.0-123.9 160.7 -7.6 19.2 19.3 29 30 A L E -IK 16 36B 0 7,-3.0 7,-2.6 -2,-0.3 2,-0.7 -0.939 20.3-156.1-108.2 121.1 -6.4 17.8 22.6 30 31 A W E + K 0 35B 20 -15,-3.0 2,-0.4 -2,-0.5 5,-0.2 -0.858 20.9 165.1-106.0 112.5 -6.5 20.3 25.5 31 32 A L E > - K 0 34B 1 3,-2.7 3,-1.9 -2,-0.7 -2,-0.0 -0.995 65.8 -43.5-130.9 119.9 -4.1 19.5 28.4 32 33 A D T 3 S- 0 0 70 -2,-0.4 62,-2.0 62,-0.4 60,-0.1 -0.333 124.7 -21.8 51.3-135.4 -3.4 22.2 30.9 33 34 A D T 3 S+ 0 0 76 60,-0.3 57,-2.1 -3,-0.1 2,-0.4 0.033 122.5 87.4 -90.2 23.9 -2.8 25.4 28.9 34 35 A T E < -KL 31 89B 9 -3,-1.9 -3,-2.7 55,-0.2 2,-0.4 -0.980 55.8-160.1-127.8 136.0 -1.9 23.7 25.6 35 36 A V E -KL 30 88B 0 53,-2.7 53,-2.9 -2,-0.4 2,-0.4 -0.979 12.5-158.6-108.7 129.9 -4.1 22.4 22.7 36 37 A Y E +KL 29 87B 9 -7,-2.6 -7,-3.0 -2,-0.4 51,-0.2 -0.892 23.9 149.0-107.1 136.9 -2.5 19.8 20.4 37 38 A C E - L 0 86B 0 49,-1.7 49,-2.7 -2,-0.4 -9,-0.1 -0.978 53.3 -74.3-157.7 160.3 -3.9 19.2 16.9 38 39 A P E > - L 0 85B 0 0, 0.0 3,-1.6 0, 0.0 47,-0.3 -0.376 38.2-132.0 -60.0 137.8 -2.6 18.1 13.4 39 40 A R G > S+ 0 0 36 45,-2.9 3,-2.0 1,-0.3 4,-0.2 0.773 98.7 79.6 -61.9 -23.1 -0.5 20.9 11.7 40 41 A H G > + 0 0 21 44,-0.4 3,-1.1 1,-0.3 -1,-0.3 0.482 67.8 86.6 -66.7 -5.7 -2.5 20.4 8.5 41 42 A V G < S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.2 -17,-0.3 0.750 86.3 54.6 -55.8 -30.2 -5.3 22.5 10.1 42 43 A I G < S+ 0 0 18 -3,-2.0 -1,-0.2 -4,-0.1 2,-0.2 0.568 99.5 92.0 -82.0 -7.3 -3.5 25.5 8.7 43 44 A C < - 0 0 7 -3,-1.1 2,-0.1 -4,-0.2 -22,-0.1 -0.577 53.6-168.3 -98.6 149.9 -3.6 23.9 5.2 44 45 A T > - 0 0 69 -2,-0.2 4,-2.0 -20,-0.0 -1,-0.1 -0.301 47.3 -71.3-114.7-163.5 -6.1 24.1 2.3 45 46 A A H >> S+ 0 0 85 1,-0.2 3,-0.6 2,-0.2 4,-0.6 0.992 131.4 34.9 -55.7 -74.2 -6.6 22.2 -0.9 46 47 A E H 3> S+ 0 0 138 1,-0.2 4,-0.8 2,-0.2 3,-0.5 0.724 113.4 62.8 -54.5 -29.0 -3.5 23.3 -2.9 47 48 A D H >4 S+ 0 0 44 1,-0.2 3,-0.7 2,-0.2 -1,-0.2 0.953 93.5 60.1 -65.9 -48.9 -1.5 23.4 0.3 48 49 A M H << S+ 0 0 38 -4,-2.0 140,-3.9 -3,-0.6 -1,-0.2 0.713 94.6 67.5 -52.2 -23.9 -1.8 19.7 1.0 49 50 A L H 3< S- 0 0 107 -4,-0.6 -1,-0.2 -3,-0.5 -2,-0.2 0.955 132.2 -16.6 -62.0 -55.2 -0.1 19.0 -2.4 50 51 A N S << S- 0 0 115 -4,-0.8 2,-0.4 -3,-0.7 -1,-0.2 -0.564 80.4-170.6-151.8 84.0 3.3 20.4 -1.2 51 52 A P - 0 0 18 0, 0.0 2,-1.2 0, 0.0 3,-0.2 -0.614 21.7-154.3 -85.0 128.3 2.9 22.5 1.9 52 53 A N >> - 0 0 74 -2,-0.4 4,-2.3 1,-0.2 3,-1.1 -0.845 24.0-176.6 -89.1 90.4 5.8 24.5 3.3 53 54 A Y H 3> S+ 0 0 5 -2,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.899 75.6 54.4 -57.5 -47.3 4.3 24.3 6.8 54 55 A E H 34 S+ 0 0 113 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.581 112.8 46.8 -67.9 -9.6 6.9 26.5 8.5 55 56 A D H <> S+ 0 0 61 -3,-1.1 4,-1.1 2,-0.2 3,-0.4 0.854 110.3 48.9 -91.5 -52.7 6.0 29.2 5.9 56 57 A L H X S+ 0 0 42 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.812 111.8 53.2 -56.6 -32.6 2.3 28.9 6.1 57 58 A L H < S+ 0 0 21 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.768 98.0 61.3 -77.5 -32.1 2.7 29.1 9.9 58 59 A I H 4 S+ 0 0 136 -3,-0.4 -1,-0.2 -4,-0.4 -2,-0.2 0.816 103.5 54.7 -57.9 -35.5 4.8 32.4 9.8 59 60 A R H < S+ 0 0 171 -4,-1.1 -2,-0.2 -3,-0.1 -1,-0.2 0.909 92.7 88.8 -62.8 -48.3 1.7 34.0 8.2 60 61 A K < - 0 0 36 -4,-0.9 2,-0.2 1,-0.1 19,-0.1 -0.134 59.4-158.3 -60.4 140.6 -0.7 32.9 11.0 61 62 A S > - 0 0 39 1,-0.1 3,-0.8 17,-0.0 4,-0.4 -0.652 36.8-103.0-104.5 173.6 -1.4 35.0 14.1 62 63 A N G > S+ 0 0 52 1,-0.2 3,-1.4 -2,-0.2 14,-0.2 0.900 123.3 60.2 -59.3 -38.8 -2.8 33.8 17.4 63 64 A H G 3 S+ 0 0 168 1,-0.3 -1,-0.2 12,-0.1 -3,-0.0 0.646 87.6 75.7 -68.3 -15.8 -6.2 35.3 16.3 64 65 A S G < S+ 0 0 39 -3,-0.8 -42,-0.6 -43,-0.1 2,-0.4 0.830 84.3 77.9 -55.3 -36.1 -6.2 33.0 13.2 65 66 A F E < -J 21 0B 8 -3,-1.4 2,-0.6 -4,-0.4 11,-0.3 -0.664 62.4-162.6 -90.7 126.6 -7.1 30.0 15.5 66 67 A L E -J 20 0B 64 -46,-2.4 -46,-2.6 -2,-0.4 2,-0.5 -0.949 12.6-174.9-104.7 112.5 -10.7 29.4 16.7 67 68 A V E -JM 19 74B 0 -2,-0.6 7,-2.6 7,-0.6 2,-0.5 -0.951 1.9-171.2-109.3 122.9 -10.5 27.0 19.7 68 69 A Q E -JM 18 73B 51 -50,-2.5 -50,-2.3 -2,-0.5 2,-0.7 -0.963 13.5-172.8-123.0 117.2 -13.9 26.0 21.0 69 70 A A E > S- M 0 72B 17 3,-3.1 3,-2.5 -2,-0.5 2,-0.4 -0.901 70.5 -64.1-106.5 100.6 -14.3 24.0 24.2 70 71 A G T 3 S- 0 0 67 -2,-0.7 -52,-0.1 1,-0.3 50,-0.0 -0.431 122.2 -11.4 50.9-110.1 -18.0 23.2 24.3 71 72 A N T 3 S+ 0 0 168 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.3 0.449 120.2 88.6 -97.0 -1.6 -19.6 26.6 24.5 72 73 A V E < -M 69 0B 82 -3,-2.5 -3,-3.1 2,-0.0 2,-0.6 -0.856 66.5-139.7-108.6 131.2 -16.4 28.6 25.4 73 74 A Q E -M 68 0B 118 -2,-0.5 2,-0.6 -5,-0.2 -5,-0.2 -0.726 21.9-145.3 -75.2 118.0 -14.0 30.2 23.0 74 75 A L E -M 67 0B 6 -7,-2.6 -7,-0.6 -2,-0.6 2,-0.3 -0.835 17.1-124.0 -89.4 124.6 -10.5 29.6 24.3 75 76 A R - 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