==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-AUG-04 1WOF . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,M.BARTLAM,X.XUE,K.YANG,W.LIANG,Z.RAO . 613 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25743.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 401 65.4 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 . 142 23.2 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 . 62 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 17.0 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 3 1 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 . 9 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 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 -3 A P 0 0 105 0, 0.0 3,-0.1 0, 0.0 451,-0.1 0.000 360.0 360.0 360.0 -50.2 87.8 -18.6 33.7 2 -2 A L - 0 0 6 1,-0.3 450,-1.8 449,-0.1 2,-0.2 0.658 360.0 -95.7 -76.9 -17.5 86.9 -15.9 31.2 3 -1 A G - 0 0 5 448,-0.2 -1,-0.3 215,-0.1 480,-0.2 -0.539 32.6 -82.5 122.0 170.4 84.3 -18.0 29.6 4 0 A S S S+ 0 0 66 478,-0.5 479,-0.1 -2,-0.2 -1,-0.1 0.521 103.6 96.4 -85.6 -6.9 84.2 -20.4 26.5 5 1 A S S S- 0 0 23 477,-0.8 2,-0.2 445,-0.3 -1,-0.2 0.942 86.7-114.4 -42.9 -75.9 83.6 -17.3 24.4 6 2 A G - 0 0 11 444,-0.3 -1,-0.1 -3,-0.1 2,-0.1 -0.646 45.1 -43.9 144.1 160.7 87.1 -16.6 23.2 7 3 A F - 0 0 20 -2,-0.2 2,-0.4 279,-0.2 444,-0.1 -0.313 54.7-145.3 -58.0 121.5 89.7 -13.8 23.7 8 4 A R - 0 0 28 -2,-0.1 2,-2.0 1,-0.1 -1,-0.1 -0.735 19.2-121.2 -88.1 133.7 88.1 -10.4 23.4 9 5 A K - 0 0 86 -2,-0.4 2,-0.3 430,-0.1 122,-0.3 -0.577 44.2-166.8 -74.7 86.9 90.3 -7.7 21.8 10 6 A M - 0 0 8 -2,-2.0 2,-0.3 428,-0.1 428,-0.2 -0.610 11.4-153.8 -84.4 136.0 90.2 -5.5 24.8 11 7 A A B -A 437 0A 2 426,-2.8 426,-2.8 -2,-0.3 3,-0.1 -0.690 30.9 -96.6-101.6 157.7 91.3 -1.9 24.8 12 8 A F - 0 0 9 -2,-0.3 424,-0.2 424,-0.2 -1,-0.1 -0.389 54.0 -85.9 -68.9 148.7 92.5 0.0 27.8 13 9 A P - 0 0 4 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.391 43.5-152.8 -54.6 134.0 89.9 2.2 29.6 14 10 A S >> + 0 0 0 1,-0.2 4,-2.4 2,-0.1 3,-1.2 0.486 63.7 104.8 -94.1 -3.0 90.1 5.4 27.5 15 11 A G H 3> S+ 0 0 17 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.844 78.1 52.3 -44.2 -50.1 89.0 7.9 30.2 16 12 A K H 34 S+ 0 0 82 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.808 114.3 43.3 -61.4 -30.2 92.4 9.4 30.9 17 13 A V H X4 S+ 0 0 1 -3,-1.2 3,-2.3 2,-0.2 4,-0.5 0.847 105.5 60.2 -84.0 -37.0 93.1 10.0 27.2 18 14 A E H >< S+ 0 0 30 -4,-2.4 3,-1.2 1,-0.3 -2,-0.2 0.872 98.4 62.2 -57.3 -35.4 89.6 11.4 26.4 19 15 A G T 3< S+ 0 0 16 -4,-1.6 82,-0.3 -5,-0.3 -1,-0.3 0.563 103.9 49.1 -68.3 -5.8 90.5 14.1 29.0 20 16 A C T < S+ 0 0 0 -3,-2.3 15,-3.3 16,-0.0 2,-0.4 0.449 83.7 109.3-111.8 -2.6 93.4 15.2 26.8 21 17 A M E < +J 34 0B 16 -3,-1.2 2,-0.3 -4,-0.5 13,-0.2 -0.624 37.8 162.2 -84.4 131.2 91.7 15.5 23.5 22 18 A V E -J 33 0B 2 11,-2.1 11,-2.8 -2,-0.4 2,-0.4 -0.849 36.8-108.4-135.2 170.5 91.2 19.0 22.0 23 19 A Q E -JK 32 73B 26 50,-2.8 50,-2.6 -2,-0.3 2,-0.5 -0.870 26.6-162.7-106.4 136.2 90.4 20.5 18.5 24 20 A V E -JK 31 72B 0 7,-3.2 7,-2.4 -2,-0.4 2,-0.4 -0.976 6.8-175.3-123.3 124.4 93.0 22.4 16.6 25 21 A T E -JK 30 71B 16 46,-2.8 46,-3.4 -2,-0.5 2,-0.5 -0.963 11.5-179.9-122.7 131.3 92.2 24.7 13.7 26 22 A C E > S-JK 29 70B 5 3,-2.6 3,-1.8 -2,-0.4 2,-0.9 -0.910 73.4 -49.7-128.1 99.4 94.6 26.6 11.4 27 23 A G T 3 S- 0 0 70 42,-0.6 20,-0.1 -2,-0.5 22,-0.1 -0.624 124.4 -21.2 76.8-107.8 92.7 28.6 8.9 28 24 A T T 3 S+ 0 0 122 -2,-0.9 2,-0.7 -3,-0.0 -1,-0.3 0.377 116.1 101.1-114.6 -2.1 90.2 26.1 7.4 29 25 A T E < -J 26 0B 30 -3,-1.8 -3,-2.6 17,-0.2 2,-0.4 -0.777 50.2-179.3 -91.4 114.1 92.2 23.0 8.5 30 26 A T E +J 25 0B 51 -2,-0.7 2,-0.2 -5,-0.2 -5,-0.2 -0.938 13.6 137.9-118.4 134.9 90.8 21.3 11.6 31 27 A L E -J 24 0B 6 -7,-2.4 -7,-3.2 -2,-0.4 2,-0.2 -0.843 48.1 -67.7-152.7-170.1 92.1 18.2 13.3 32 28 A N E -J 23 0B 0 117,-2.6 2,-0.3 -2,-0.2 -9,-0.2 -0.631 36.5-163.8 -97.3 150.4 92.8 16.8 16.8 33 29 A G E -J 22 0B 0 -11,-2.8 -11,-2.1 -2,-0.2 2,-0.6 -0.914 18.9-130.2-129.5 156.4 95.3 17.8 19.4 34 30 A L E -JL 21 41B 0 7,-2.8 7,-2.8 -2,-0.3 2,-0.7 -0.933 22.3-158.5-108.7 115.3 96.8 16.2 22.6 35 31 A W E + L 0 40B 24 -15,-3.3 2,-0.4 -2,-0.6 5,-0.2 -0.844 20.4 163.7-101.8 108.4 96.7 18.5 25.6 36 32 A L E > - L 0 39B 1 3,-2.6 3,-1.8 -2,-0.7 -2,-0.1 -0.990 65.3 -44.0-127.8 122.9 99.2 17.7 28.3 37 33 A D T 3 S- 0 0 69 -2,-0.4 62,-2.1 62,-0.3 60,-0.1 -0.322 125.0 -22.7 51.1-134.3 100.0 20.3 31.0 38 34 A D T 3 S+ 0 0 66 60,-0.3 57,-1.7 -3,-0.1 2,-0.4 -0.073 121.4 87.8 -97.7 38.3 100.5 23.5 29.0 39 35 A T E < -LM 36 94B 15 -3,-1.8 -3,-2.6 55,-0.2 2,-0.5 -0.997 55.1-159.3-135.3 137.7 101.3 22.0 25.6 40 36 A V E -LM 35 93B 0 53,-2.3 53,-2.8 -2,-0.4 2,-0.4 -0.977 14.2-159.9-116.0 122.7 99.0 20.9 22.8 41 37 A Y E +LM 34 92B 27 -7,-2.8 -7,-2.8 -2,-0.5 51,-0.2 -0.865 22.2 152.4-102.9 137.0 100.6 18.4 20.4 42 38 A C E - M 0 91B 0 49,-1.5 49,-2.4 -2,-0.4 -9,-0.1 -0.978 50.8 -73.9-156.2 165.0 99.2 17.9 16.8 43 39 A P E > - M 0 90B 0 0, 0.0 3,-1.4 0, 0.0 47,-0.2 -0.397 39.2-132.9 -62.8 138.4 100.2 16.8 13.3 44 40 A R G > S+ 0 0 30 45,-2.4 3,-2.0 1,-0.3 46,-0.1 0.776 98.4 77.2 -65.1 -24.7 102.3 19.6 11.6 45 41 A H G > + 0 0 19 44,-0.3 3,-1.7 1,-0.3 -1,-0.3 0.466 67.6 92.1 -66.4 5.5 100.2 19.3 8.4 46 42 A V G < S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.3 -20,-0.3 0.750 80.9 57.9 -68.7 -20.2 97.5 21.2 10.3 47 43 A I G < S+ 0 0 4 -3,-2.0 -1,-0.3 -4,-0.1 2,-0.2 0.357 92.1 96.7 -89.7 6.1 99.2 24.3 8.8 48 44 A C < - 0 0 2 -3,-1.7 2,-0.2 -4,-0.1 -22,-0.1 -0.649 57.8-155.8 -96.8 153.6 98.6 22.9 5.2 49 45 A T > - 0 0 53 -2,-0.2 3,-1.0 -22,-0.1 4,-0.1 -0.478 46.2 -68.6-112.3-173.4 95.7 23.8 2.9 50 46 A A G > S+ 0 0 93 1,-0.3 3,-0.6 -2,-0.2 -2,-0.0 0.895 132.4 27.8 -42.8 -62.5 94.2 21.8 -0.0 51 47 A E G > S+ 0 0 145 1,-0.2 3,-0.6 2,-0.1 4,-0.3 0.432 102.3 83.1 -86.5 1.1 97.2 22.0 -2.4 52 48 A D G < S+ 0 0 44 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.253 76.5 75.6 -87.0 15.1 99.9 22.3 0.2 53 49 A M G < S+ 0 0 47 -3,-0.6 140,-3.9 2,-0.1 -1,-0.2 0.576 71.5 73.4-105.3 -9.0 100.0 18.5 0.7 54 50 A L S < S- 0 0 112 -3,-0.6 -2,-0.1 138,-0.2 -1,-0.1 0.944 129.5 -17.6 -68.2 -47.1 101.9 17.1 -2.3 55 51 A N S S- 0 0 116 -4,-0.3 -1,-0.2 137,-0.1 -2,-0.1 -0.392 81.1-171.3-159.2 68.7 105.2 18.3 -1.0 56 52 A P - 0 0 6 0, 0.0 2,-1.0 0, 0.0 3,-0.1 -0.316 24.0-138.0 -67.8 146.4 104.8 21.0 1.6 57 53 A N > - 0 0 82 1,-0.2 4,-2.3 2,-0.1 3,-0.3 -0.783 24.4-174.2-102.7 83.2 107.8 23.0 2.9 58 54 A Y H > S+ 0 0 5 -2,-1.0 4,-2.5 1,-0.2 5,-0.2 0.830 77.3 56.7 -49.0 -40.9 106.7 22.9 6.5 59 55 A E H > S+ 0 0 97 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.953 113.2 39.7 -59.3 -50.0 109.5 25.2 7.7 60 56 A D H > S+ 0 0 93 -3,-0.3 4,-0.8 1,-0.2 -1,-0.2 0.820 114.2 53.1 -71.6 -29.4 108.4 28.0 5.3 61 57 A L H < S+ 0 0 14 -4,-2.3 3,-0.5 1,-0.2 -1,-0.2 0.891 108.4 51.2 -71.3 -37.7 104.7 27.4 5.9 62 58 A L H >< S+ 0 0 19 -4,-2.5 3,-2.8 -5,-0.2 -2,-0.2 0.889 98.6 64.5 -65.8 -40.6 105.1 27.7 9.6 63 59 A I H 3< S+ 0 0 134 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.833 98.6 55.7 -51.4 -35.8 107.0 31.0 9.4 64 60 A R T 3< S+ 0 0 156 -4,-0.8 2,-0.3 -3,-0.5 -1,-0.3 0.414 97.0 85.2 -79.5 2.6 103.9 32.6 7.9 65 61 A K < - 0 0 47 -3,-2.8 2,-0.2 -4,-0.0 -18,-0.0 -0.824 57.0-170.5-107.8 145.5 102.0 31.5 11.0 66 62 A S > - 0 0 53 -2,-0.3 3,-1.9 17,-0.0 4,-0.4 -0.735 45.3 -93.9-121.8 173.0 101.7 33.3 14.3 67 63 A N G > S+ 0 0 49 1,-0.3 3,-1.4 -2,-0.2 14,-0.3 0.854 127.2 58.6 -57.4 -33.0 100.2 32.1 17.7 68 64 A H G 3 S+ 0 0 174 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.641 89.6 74.3 -71.2 -13.6 97.0 33.8 16.6 69 65 A S G < S+ 0 0 36 -3,-1.9 -42,-0.6 -43,-0.1 2,-0.5 0.675 87.2 74.1 -71.8 -18.3 96.9 31.5 13.5 70 66 A F E < -K 26 0B 8 -3,-1.4 2,-0.7 -4,-0.4 11,-0.4 -0.871 62.3-165.3-106.4 125.2 96.0 28.6 15.7 71 67 A L E -K 25 0B 53 -46,-3.4 -46,-2.8 -2,-0.5 2,-0.5 -0.911 12.4-175.1-106.3 110.3 92.5 28.2 17.2 72 68 A V E -KN 24 79B 0 7,-0.7 7,-3.4 -2,-0.7 2,-0.4 -0.904 1.3-174.6-108.6 132.2 92.5 25.6 19.9 73 69 A Q E -KN 23 78B 55 -50,-2.6 -50,-2.8 -2,-0.5 2,-0.6 -0.988 17.6-169.1-133.1 132.3 89.2 24.5 21.5 74 70 A A E > S- N 0 77B 28 3,-2.6 3,-2.2 -2,-0.4 2,-0.3 -0.971 79.0 -41.2-113.9 111.2 88.5 22.2 24.5 75 71 A G T 3 S- 0 0 76 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.535 124.0 -31.0 66.3-128.4 84.8 21.6 24.5 76 72 A N T 3 S+ 0 0 153 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.190 119.2 98.6-107.1 16.1 83.3 25.0 23.7 77 73 A V E < S-N 74 0B 92 -3,-2.2 -3,-2.6 2,-0.0 2,-0.3 -0.879 71.0-127.9-107.9 134.4 86.1 27.0 25.3 78 74 A Q E -N 73 0B 133 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.3 -0.580 14.3-148.2 -80.7 140.0 88.9 28.5 23.4 79 75 A L E -N 72 0B 7 -7,-3.4 -7,-0.7 -2,-0.3 2,-0.4 -0.948 19.7-129.6-110.1 114.9 92.5 27.7 24.6 80 76 A R - 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