==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-08 3F9H . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.HU,L.LI,H.JIANG,X.SHEN . 599 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25669.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 412 68.8 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 . 142 23.7 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 . 72 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 17.0 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 2 1 3 2 1 0 1 0 0 3 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 . 6 2 7 2 3 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 2 A G 0 0 1 0, 0.0 209,-0.1 0, 0.0 208,-0.1 0.000 360.0 360.0 360.0-169.5 28.4 -12.7 -18.7 2 3 A F + 0 0 54 207,-0.1 2,-0.4 1,-0.1 436,-0.0 0.953 360.0 68.2 -59.9 -56.8 26.8 -10.6 -21.5 3 4 A R - 0 0 12 1,-0.1 2,-1.6 423,-0.0 -1,-0.1 -0.564 67.3-142.9 -93.5 127.8 23.3 -10.0 -20.2 4 5 A K + 0 0 76 -2,-0.4 122,-0.4 122,-0.1 2,-0.3 -0.624 41.0 175.8 -76.7 85.6 22.3 -7.8 -17.3 5 6 A M - 0 0 1 -2,-1.6 421,-0.2 421,-0.1 2,-0.2 -0.671 22.0-137.1-100.8 153.7 19.5 -10.0 -16.1 6 7 A A B -A 425 0A 2 419,-2.5 419,-2.5 -2,-0.3 120,-0.1 -0.559 31.8 -89.8-100.5 166.1 17.2 -9.7 -13.1 7 8 A F - 0 0 9 417,-0.2 417,-0.2 142,-0.2 2,-0.1 -0.499 55.1 -90.6 -70.4 143.4 16.0 -12.4 -10.6 8 9 A P - 0 0 16 0, 0.0 3,-0.4 0, 0.0 4,-0.1 -0.404 36.8-152.5 -56.8 129.1 12.8 -14.2 -11.5 9 10 A S >> + 0 0 0 1,-0.2 4,-2.9 2,-0.1 3,-0.9 0.310 61.3 111.7 -93.6 7.5 10.0 -12.1 -9.9 10 11 A G H 3> S+ 0 0 23 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.850 80.9 46.0 -49.8 -46.3 7.4 -14.8 -9.3 11 12 A K H 34 S+ 0 0 101 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.780 116.9 45.9 -68.0 -27.8 7.7 -14.8 -5.6 12 13 A V H X4 S+ 0 0 0 -3,-0.9 3,-2.3 1,-0.2 4,-0.4 0.828 99.0 66.9 -86.9 -35.6 7.6 -11.0 -5.5 13 14 A E H >< S+ 0 0 36 -4,-2.9 3,-1.3 1,-0.3 -2,-0.2 0.869 98.1 55.3 -51.8 -40.7 4.6 -10.5 -7.9 14 15 A G T 3< S+ 0 0 26 -4,-0.9 82,-0.3 1,-0.2 -1,-0.3 0.411 102.5 57.8 -76.1 1.4 2.3 -12.1 -5.3 15 16 A C T < S+ 0 0 0 -3,-2.3 15,-3.5 2,-0.0 2,-0.4 0.394 83.1 104.3-107.5 -2.0 3.4 -9.6 -2.7 16 17 A M E < +I 29 0B 13 -3,-1.3 2,-0.3 -4,-0.4 13,-0.2 -0.698 39.9 159.8 -89.4 128.7 2.4 -6.5 -4.7 17 18 A V E -I 28 0B 2 11,-2.5 11,-3.2 -2,-0.4 102,-0.4 -0.855 34.4-118.4-130.9 170.0 -0.8 -4.6 -3.8 18 19 A Q E -IJ 27 68B 37 50,-1.5 50,-1.2 -2,-0.3 2,-0.5 -0.892 18.9-157.4-108.7 147.1 -2.1 -1.1 -4.4 19 20 A V E -IJ 26 67B 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.5 -0.980 6.0-167.3-125.9 117.8 -2.8 1.5 -1.7 20 21 A T E +IJ 25 66B 27 46,-2.1 46,-2.6 -2,-0.5 2,-0.3 -0.905 12.1 168.3-104.7 130.2 -5.2 4.3 -2.3 21 22 A C E > -IJ 24 65B 5 3,-2.2 3,-1.7 -2,-0.5 2,-0.3 -0.952 65.4 -39.9-138.8 123.0 -5.5 7.2 0.2 22 23 A G T 3 S- 0 0 72 42,-0.7 20,-0.1 -2,-0.3 22,-0.1 -0.478 124.0 -23.6 61.3-122.5 -7.4 10.4 -0.8 23 24 A T T 3 S+ 0 0 129 -2,-0.3 2,-0.3 18,-0.2 -1,-0.2 0.489 120.5 89.3 -98.8 -6.0 -6.6 11.1 -4.5 24 25 A T E < -I 21 0B 44 -3,-1.7 -3,-2.2 17,-0.3 2,-0.4 -0.708 50.2-174.7 -97.5 143.2 -3.3 9.3 -4.6 25 26 A T E +I 20 0B 44 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.983 15.7 155.7-137.9 127.4 -2.7 5.6 -5.5 26 27 A L E -I 19 0B 7 -7,-2.1 -7,-2.5 -2,-0.4 2,-0.2 -0.761 41.7 -74.6-139.5-177.1 0.6 3.8 -5.3 27 28 A N E -I 18 0B 0 117,-2.0 2,-0.3 -9,-0.2 -9,-0.2 -0.593 41.4-167.6 -89.0 145.7 2.3 0.4 -4.9 28 29 A G E -I 17 0B 0 -11,-3.2 -11,-2.5 -2,-0.2 2,-0.7 -0.966 21.0-126.9-136.2 149.8 2.5 -1.5 -1.6 29 30 A L E -IK 16 36B 0 7,-3.6 7,-2.6 -2,-0.3 2,-0.9 -0.858 20.4-161.4-100.8 115.4 4.4 -4.5 -0.2 30 31 A W E + K 0 35B 17 -15,-3.5 2,-0.4 -2,-0.7 5,-0.2 -0.826 20.4 162.8-101.6 100.2 2.2 -7.1 1.4 31 32 A L E > - K 0 34B 0 3,-1.3 3,-2.0 -2,-0.9 2,-0.0 -0.984 63.8 -41.7-120.6 130.0 4.2 -9.4 3.7 32 33 A D T 3 S- 0 0 60 -2,-0.4 62,-2.9 1,-0.3 64,-0.1 -0.349 122.6 -27.5 50.1-123.5 2.4 -11.5 6.2 33 34 A D T 3 S+ 0 0 61 60,-0.3 57,-3.0 58,-0.1 -1,-0.3 0.419 122.5 85.6-100.1 0.3 -0.4 -9.3 7.8 34 35 A T E < -KL 31 89B 8 -3,-2.0 -3,-1.3 55,-0.2 2,-0.4 -0.633 59.9-151.9 -99.4 158.5 1.4 -6.0 7.2 35 36 A V E -KL 30 88B 1 53,-1.2 53,-2.1 -2,-0.2 2,-0.4 -0.999 9.6-158.1-127.6 133.8 1.5 -3.7 4.1 36 37 A Y E +KL 29 87B 8 -7,-2.6 -7,-3.6 -2,-0.4 51,-0.2 -0.934 24.1 146.1-115.0 134.1 4.4 -1.4 3.4 37 38 A C E - L 0 86B 0 49,-1.0 49,-2.6 -2,-0.4 2,-0.2 -0.984 56.8 -70.6-157.4 160.5 4.2 1.7 1.2 38 39 A P E > - L 0 85B 0 0, 0.0 3,-1.6 0, 0.0 47,-0.2 -0.418 41.8-139.3 -56.6 122.1 5.6 5.2 0.8 39 40 A R G > S+ 0 0 29 45,-2.0 3,-1.0 1,-0.3 46,-0.1 0.621 91.8 79.4 -60.5 -13.3 4.2 7.2 3.7 40 41 A H G > + 0 0 23 44,-0.3 3,-1.7 1,-0.2 -1,-0.3 0.488 63.4 88.7 -80.2 -3.5 3.6 10.2 1.4 41 42 A V G < S+ 0 0 1 -3,-1.6 -17,-0.3 1,-0.3 -1,-0.2 0.873 80.3 64.5 -57.1 -36.0 0.4 8.8 -0.2 42 43 A I G < S+ 0 0 10 -3,-1.0 -1,-0.3 -20,-0.1 2,-0.2 0.635 92.6 86.4 -63.0 -15.5 -1.4 10.6 2.6 43 44 A C S < S- 0 0 6 -3,-1.7 2,-0.1 -4,-0.1 -19,-0.1 -0.511 70.2-138.8 -87.7 153.8 -0.2 13.9 1.2 44 45 A T > - 0 0 64 -2,-0.2 4,-1.4 -22,-0.1 -1,-0.1 -0.389 39.1 -94.0 -92.7-179.7 -1.8 16.0 -1.5 45 46 A A T 4 S+ 0 0 94 2,-0.2 4,-0.1 1,-0.2 143,-0.1 0.872 129.9 42.1 -63.0 -38.4 0.2 17.8 -4.3 46 47 A E T >4 S+ 0 0 153 1,-0.2 3,-2.0 2,-0.1 4,-0.4 0.909 107.4 59.9 -73.5 -44.6 0.3 20.9 -2.1 47 48 A D G >4 S+ 0 0 55 1,-0.3 3,-1.1 2,-0.2 -2,-0.2 0.821 92.6 68.8 -53.6 -34.6 1.0 19.1 1.1 48 49 A M G 3< S+ 0 0 24 -4,-1.4 140,-2.4 1,-0.2 -1,-0.3 0.595 84.1 71.6 -63.9 -13.9 4.3 17.7 -0.4 49 50 A L G < S- 0 0 115 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.865 128.3 -5.3 -70.9 -37.6 5.9 21.2 -0.4 50 51 A N S < S- 0 0 126 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 -0.377 89.1-170.8-152.4 66.5 6.2 21.2 3.4 51 52 A P - 0 0 6 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 -0.280 17.8-160.5 -73.4 145.9 4.5 18.0 4.7 52 53 A N > - 0 0 86 1,-0.1 4,-2.6 2,-0.0 5,-0.2 -0.861 8.4-175.9-121.9 92.0 3.9 17.2 8.4 53 54 A Y H > S+ 0 0 2 -2,-0.5 4,-2.0 1,-0.2 5,-0.2 0.813 81.3 53.7 -64.7 -32.7 3.4 13.4 8.5 54 55 A E H > S+ 0 0 128 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.976 114.8 40.2 -62.2 -55.3 2.5 13.4 12.2 55 56 A D H > S+ 0 0 68 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.836 116.4 49.6 -63.4 -38.7 -0.2 16.0 11.8 56 57 A L H < S+ 0 0 16 -4,-2.6 3,-0.4 1,-0.2 -1,-0.2 0.887 112.4 46.9 -70.7 -39.5 -1.6 14.6 8.6 57 58 A L H >< S+ 0 0 27 -4,-2.0 3,-1.8 -5,-0.2 -2,-0.2 0.809 98.0 71.6 -70.5 -31.9 -1.8 11.0 9.8 58 59 A I H 3< S+ 0 0 142 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.823 100.4 44.3 -60.9 -35.1 -3.5 12.0 13.1 59 60 A R T 3< S+ 0 0 156 -4,-0.7 2,-0.5 -3,-0.4 -1,-0.3 -0.112 94.6 100.3-100.6 35.5 -6.8 12.8 11.4 60 61 A K < - 0 0 48 -3,-1.8 2,-0.1 3,-0.0 -18,-0.0 -0.989 56.4-161.4-118.1 124.9 -6.7 9.7 9.3 61 62 A S > - 0 0 59 -2,-0.5 3,-0.9 1,-0.0 4,-0.3 -0.371 39.0 -95.0 -90.5 176.9 -8.8 6.7 10.3 62 63 A N G > S+ 0 0 53 1,-0.2 3,-0.9 2,-0.2 14,-0.2 0.770 121.8 63.5 -61.9 -28.1 -8.4 3.1 9.1 63 64 A H G 3 S+ 0 0 158 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.739 83.1 77.7 -69.3 -25.3 -11.0 3.7 6.4 64 65 A S G < S+ 0 0 36 -3,-0.9 -42,-0.7 -43,-0.1 2,-0.4 0.734 86.8 68.4 -59.7 -26.4 -8.9 6.3 4.7 65 66 A F E < -J 21 0B 5 -3,-0.9 2,-0.5 -4,-0.3 11,-0.3 -0.820 64.6-164.4-101.8 134.0 -6.7 3.6 3.1 66 67 A L E -J 20 0B 77 -46,-2.6 -46,-2.1 -2,-0.4 2,-0.6 -0.937 10.4-177.2-121.2 107.9 -8.0 1.2 0.4 67 68 A V E +JM 19 74B 0 7,-0.7 7,-3.0 -2,-0.5 2,-0.4 -0.911 3.7 174.9-112.6 116.0 -5.8 -1.8 -0.2 68 69 A Q E -JM 18 73B 58 -50,-1.2 -50,-1.5 -2,-0.6 2,-0.7 -0.973 22.3-151.0-123.8 138.8 -6.7 -4.4 -2.9 69 70 A A E > S- M 0 72B 27 3,-2.6 2,-2.2 -2,-0.4 3,-0.6 -0.884 77.3 -49.3-104.7 102.1 -4.7 -7.5 -4.0 70 71 A G T 3 S- 0 0 71 -2,-0.7 3,-0.1 1,-0.3 50,-0.1 -0.503 124.8 -31.4 70.3 -79.6 -5.6 -8.1 -7.7 71 72 A N T 3 S+ 0 0 140 -2,-2.2 -1,-0.3 1,-0.1 2,-0.2 0.524 117.5 94.8-127.9 -52.3 -9.3 -7.8 -7.0 72 73 A V E < S-M 69 0B 115 -3,-0.6 -3,-2.6 -4,-0.1 2,-0.4 -0.252 71.2-141.9 -50.3 107.9 -9.9 -9.1 -3.4 73 74 A Q E -M 68 0B 104 -5,-0.3 -5,-0.3 -2,-0.2 2,-0.2 -0.648 9.6-136.1 -84.5 127.4 -9.8 -5.9 -1.4 74 75 A L E -M 67 0B 17 -7,-3.0 -7,-0.7 -2,-0.4 2,-0.6 -0.536 10.4-128.4 -82.8 145.2 -8.1 -6.1 2.0 75 76 A R - 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