==== 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 3F9G . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.HU,L.LI,H.JIANG,X.SHEN . 592 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26413.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 390 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 137 23.1 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 2.4 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 . 66 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 4 3 1 0 1 0 0 0 4 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 . 8 2 5 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 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 37 0, 0.0 2,-0.3 0, 0.0 279,-0.2 0.000 360.0 360.0 360.0 122.3 -17.1 -6.8 -17.5 2 3 A F - 0 0 27 277,-0.2 2,-0.4 432,-0.1 434,-0.1 -0.932 360.0-144.1-153.0 137.3 -15.2 -4.3 -19.6 3 4 A R - 0 0 33 -2,-0.3 2,-1.8 420,-0.0 432,-0.0 -0.884 14.9-138.3-118.6 131.9 -15.0 -0.6 -18.8 4 5 A K - 0 0 62 -2,-0.4 122,-0.4 420,-0.1 2,-0.3 -0.600 40.2-166.2 -81.4 80.0 -15.0 2.6 -20.9 5 6 A M - 0 0 17 -2,-1.8 2,-0.2 418,-0.1 418,-0.2 -0.522 13.1-149.0 -79.3 130.7 -12.3 4.3 -18.9 6 7 A A B -A 422 0A 1 416,-2.6 416,-3.0 -2,-0.3 120,-0.1 -0.603 33.5 -96.9 -84.2 155.6 -11.5 8.0 -19.2 7 8 A F - 0 0 12 140,-0.2 300,-0.2 414,-0.2 414,-0.2 -0.372 52.4 -82.0 -66.7 151.2 -7.9 9.2 -18.5 8 9 A P - 0 0 16 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.332 41.1-152.7 -51.8 138.0 -7.1 10.6 -15.1 9 10 A S >> + 0 0 0 1,-0.2 4,-2.8 2,-0.1 3,-0.6 0.388 66.3 98.6-104.8 1.7 -8.2 14.2 -15.1 10 11 A G H 3> S+ 0 0 22 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.880 82.2 52.9 -56.8 -45.0 -5.8 15.8 -12.5 11 12 A K H 34 S+ 0 0 86 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.777 117.2 39.1 -63.5 -28.8 -3.4 17.2 -15.1 12 13 A V H X4 S+ 0 0 0 -3,-0.6 3,-2.0 -4,-0.1 4,-0.4 0.789 103.9 68.5 -91.6 -33.6 -6.3 18.9 -16.9 13 14 A E H >< S+ 0 0 35 -4,-2.8 3,-1.5 1,-0.3 -2,-0.2 0.885 95.8 55.4 -50.6 -46.2 -8.2 20.0 -13.8 14 15 A G T 3< S+ 0 0 25 -4,-1.4 -1,-0.3 1,-0.3 82,-0.3 0.402 104.1 57.0 -71.3 2.8 -5.5 22.5 -12.9 15 16 A C T < S+ 0 0 0 -3,-2.0 15,-3.3 16,-0.0 2,-0.4 0.439 81.1 107.9-109.3 -5.9 -5.9 24.1 -16.3 16 17 A M E < +I 29 0B 12 -3,-1.5 2,-0.3 -4,-0.4 13,-0.2 -0.639 37.8 157.7 -86.1 125.7 -9.7 24.9 -16.1 17 18 A V E -I 28 0B 2 11,-2.4 11,-3.2 -2,-0.4 102,-0.4 -0.872 35.0-118.3-131.7 167.1 -10.8 28.5 -15.7 18 19 A Q E -IJ 27 68B 42 50,-1.9 50,-2.0 -2,-0.3 2,-0.4 -0.881 19.9-156.7-107.2 144.7 -14.0 30.5 -16.4 19 20 A V E -IJ 26 67B 0 7,-3.1 7,-2.3 -2,-0.4 2,-0.4 -0.959 7.5-168.0-118.7 139.1 -14.3 33.4 -18.8 20 21 A T E +IJ 25 66B 25 46,-2.0 46,-2.0 -2,-0.4 2,-0.3 -0.979 13.5 171.7-126.7 139.2 -16.9 36.1 -18.6 21 22 A C E > S-I 24 0B 5 3,-2.2 3,-1.0 -2,-0.4 2,-0.6 -0.806 70.4 -48.8-146.0 103.5 -17.9 38.8 -21.1 22 23 A G T 3 S- 0 0 68 42,-0.4 20,-0.1 -2,-0.3 22,-0.0 -0.627 123.4 -19.7 71.5-116.0 -21.0 40.8 -20.3 23 24 A T T 3 S+ 0 0 121 -2,-0.6 -1,-0.3 -3,-0.1 2,-0.1 0.803 116.5 95.7 -90.3 -35.2 -23.7 38.3 -19.4 24 25 A T E < -I 21 0B 34 -3,-1.0 -3,-2.2 17,-0.2 2,-0.4 -0.324 49.5-178.6 -65.7 133.2 -22.1 35.2 -21.1 25 26 A T E +I 20 0B 52 -5,-0.2 2,-0.2 -2,-0.1 -5,-0.2 -0.995 12.3 146.9-135.5 129.2 -20.0 32.8 -18.9 26 27 A L E -I 19 0B 4 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.2 -0.859 44.1 -76.9-145.8-177.6 -18.1 29.7 -20.1 27 28 A N E -I 18 0B 0 115,-2.9 2,-0.3 -2,-0.2 -9,-0.3 -0.554 38.1-167.7 -88.2 151.2 -15.0 27.6 -19.5 28 29 A G E -I 17 0B 0 -11,-3.2 -11,-2.4 -2,-0.2 2,-0.7 -0.971 22.4-122.1-138.6 153.8 -11.4 28.3 -20.7 29 30 A L E -IK 16 36B 0 7,-3.5 7,-2.6 -2,-0.3 2,-1.0 -0.850 21.3-160.9-100.6 112.2 -8.1 26.5 -21.0 30 31 A W E + K 0 35B 21 -15,-3.3 2,-0.5 -2,-0.7 5,-0.2 -0.785 21.6 162.2 -97.6 96.1 -5.3 28.1 -19.0 31 32 A L E > - K 0 34B 0 3,-1.6 3,-1.8 -2,-1.0 2,-0.1 -0.976 64.8 -39.7-118.1 125.6 -2.0 26.9 -20.4 32 33 A D T 3 S- 0 0 61 -2,-0.5 62,-2.6 62,-0.3 64,-0.1 -0.392 122.3 -28.6 52.7-131.1 1.2 28.9 -19.5 33 34 A D T 3 S+ 0 0 52 60,-0.3 57,-2.3 -2,-0.1 2,-0.4 0.054 122.2 88.5-101.4 26.4 0.3 32.6 -19.8 34 35 A T E < -KL 31 89B 16 -3,-1.8 -3,-1.6 55,-0.2 2,-0.5 -0.941 58.5-155.8-122.6 144.5 -2.5 32.1 -22.4 35 36 A V E -KL 30 88B 0 53,-3.2 53,-2.5 -2,-0.4 2,-0.5 -0.983 9.1-161.0-120.7 122.0 -6.2 31.4 -21.9 36 37 A Y E +KL 29 87B 13 -7,-2.6 -7,-3.5 -2,-0.5 51,-0.2 -0.878 22.2 152.0-104.2 130.0 -8.1 29.7 -24.7 37 38 A C E - L 0 86B 0 49,-2.0 49,-3.2 -2,-0.5 -9,-0.1 -0.965 52.0 -76.6-146.6 160.8 -12.0 29.8 -24.9 38 39 A P E > - L 0 85B 0 0, 0.0 3,-1.0 0, 0.0 47,-0.2 -0.355 39.0-132.5 -56.3 140.1 -14.8 29.7 -27.5 39 40 A R G > S+ 0 0 36 45,-2.1 3,-1.6 1,-0.3 46,-0.1 0.681 96.9 78.1 -72.0 -18.1 -15.0 33.0 -29.3 40 41 A H G > + 0 0 24 44,-0.3 3,-0.9 1,-0.3 -1,-0.3 0.332 67.8 88.8 -77.1 10.9 -18.8 33.2 -28.9 41 42 A V G < S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.2 -17,-0.2 0.735 81.3 61.2 -70.9 -23.9 -18.2 34.3 -25.3 42 43 A I G < S+ 0 0 6 -3,-1.6 2,-0.4 -4,-0.1 -1,-0.2 0.180 92.9 93.5 -86.9 16.1 -18.2 37.9 -26.8 43 44 A C < - 0 0 5 -3,-0.9 2,-0.1 -22,-0.0 -19,-0.1 -0.932 63.4-146.7-119.4 133.2 -21.8 37.4 -28.0 44 45 A T > - 0 0 65 -2,-0.4 4,-1.0 1,-0.1 -2,-0.0 -0.379 43.5 -96.5 -76.8 168.1 -25.1 38.2 -26.5 45 46 A A T >4 S+ 0 0 88 1,-0.2 3,-0.6 2,-0.2 4,-0.2 0.888 127.8 51.4 -54.1 -42.0 -28.1 36.0 -27.2 46 47 A E G >4 S+ 0 0 157 1,-0.2 3,-1.5 2,-0.1 4,-0.4 0.916 102.1 60.4 -59.0 -46.7 -29.2 38.3 -30.0 47 48 A D G 34 S+ 0 0 47 1,-0.3 3,-0.5 2,-0.1 -1,-0.2 0.730 87.3 74.3 -57.1 -29.2 -25.7 38.3 -31.6 48 49 A M G << S+ 0 0 20 -4,-1.0 138,-3.0 -3,-0.6 -1,-0.3 0.557 81.7 69.2 -70.4 -10.5 -25.7 34.5 -32.3 49 50 A L S < S- 0 0 109 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.1 0.962 127.8 -3.8 -69.8 -54.9 -28.2 34.7 -35.2 50 51 A N S S- 0 0 142 -3,-0.5 2,-0.6 -4,-0.4 -1,-0.2 -0.688 84.2-171.8-138.1 83.8 -25.7 36.5 -37.5 51 52 A P - 0 0 15 0, 0.0 2,-1.1 0, 0.0 3,-0.1 -0.682 16.7-163.8 -86.7 118.5 -22.5 37.2 -35.6 52 53 A N > - 0 0 80 -2,-0.6 4,-1.3 1,-0.2 3,-0.4 -0.800 12.3-174.9 -92.6 89.5 -19.8 39.3 -37.2 53 54 A Y H > S+ 0 0 6 -2,-1.1 4,-2.1 1,-0.3 5,-0.2 0.808 79.7 55.1 -59.0 -35.3 -17.1 38.3 -34.8 54 55 A E H > S+ 0 0 111 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.901 110.1 46.3 -63.0 -43.6 -14.6 40.8 -36.3 55 56 A D H 4 S+ 0 0 86 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.693 116.0 46.4 -71.4 -22.4 -17.0 43.7 -35.8 56 57 A L H < S+ 0 0 23 -4,-1.3 -2,-0.2 2,-0.1 -1,-0.2 0.758 109.0 52.3 -92.2 -29.6 -17.7 42.5 -32.2 57 58 A L H >< S+ 0 0 21 -4,-2.1 3,-2.3 1,-0.2 -2,-0.2 0.910 103.5 55.4 -74.1 -44.2 -14.1 41.9 -31.1 58 59 A I T 3< S+ 0 0 143 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.698 101.7 63.4 -59.4 -18.5 -12.8 45.3 -32.1 59 60 A R T 3 S+ 0 0 171 -5,-0.1 -1,-0.3 -4,-0.1 2,-0.2 0.593 98.4 71.9 -79.6 -14.5 -15.6 46.6 -29.8 60 61 A K < - 0 0 70 -3,-2.3 2,-0.3 -4,-0.1 3,-0.0 -0.575 58.1-169.2-105.6 163.7 -13.9 45.0 -26.8 61 62 A S > - 0 0 55 -2,-0.2 3,-0.6 1,-0.1 4,-0.4 -0.805 46.4 -91.0-134.3 178.7 -10.9 45.6 -24.7 62 63 A N G > S+ 0 0 54 -2,-0.3 3,-2.2 1,-0.2 14,-0.2 0.915 120.4 68.1 -56.4 -44.8 -9.0 43.7 -22.0 63 64 A H G 3 S+ 0 0 167 1,-0.3 -1,-0.2 12,-0.1 13,-0.0 0.822 94.7 55.2 -37.7 -47.3 -11.2 45.4 -19.4 64 65 A S G < S+ 0 0 36 -3,-0.6 2,-0.6 -43,-0.1 -42,-0.4 0.580 91.7 84.2 -75.4 -11.5 -14.3 43.5 -20.6 65 66 A F < - 0 0 5 -3,-2.2 2,-0.5 -4,-0.4 11,-0.5 -0.847 58.2-170.0 -99.7 116.3 -12.7 40.0 -20.1 66 67 A L E -J 20 0B 78 -46,-2.0 -46,-2.0 -2,-0.6 2,-0.5 -0.910 1.4-170.4-105.6 127.2 -12.9 38.5 -16.6 67 68 A V E -JM 19 74B 0 7,-0.8 7,-3.3 -2,-0.5 2,-0.5 -0.975 1.0-169.7-120.3 125.1 -10.8 35.3 -15.9 68 69 A Q E -JM 18 73B 57 -50,-2.0 -50,-1.9 -2,-0.5 2,-0.9 -0.961 10.7-170.5-118.2 118.0 -11.3 33.3 -12.7 69 70 A A E > S- M 0 72B 24 3,-3.4 3,-0.8 -2,-0.5 2,-0.5 -0.723 72.5 -61.3-103.2 79.0 -8.9 30.6 -11.8 70 71 A G T 3 S- 0 0 55 -2,-0.9 -52,-0.1 1,-0.2 50,-0.0 -0.731 120.4 -13.4 79.5-122.7 -10.8 29.2 -8.8 71 72 A N T 3 S+ 0 0 168 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.2 0.382 123.6 91.4 -89.1 2.7 -11.2 31.9 -6.2 72 73 A V E < -M 69 0B 88 -3,-0.8 -3,-3.4 2,-0.0 2,-0.3 -0.866 66.4-145.3-108.6 128.2 -8.5 34.0 -8.0 73 74 A Q E -M 68 0B 108 -2,-0.5 2,-0.5 -5,-0.3 -5,-0.2 -0.691 12.7-152.6 -85.2 141.6 -9.1 36.6 -10.6 74 75 A L E -M 67 0B 8 -7,-3.3 -7,-0.8 -2,-0.3 2,-0.4 -0.977 10.5-135.3-117.6 126.6 -6.6 37.0 -13.4 75 76 A R - 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