==== 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 3F9F . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.HU,L.LI,H.JIANG,X.SHEN . 598 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 67.9 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 . 141 23.6 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 . 73 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 17.7 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 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 . 6 3 6 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 0.000 360.0 360.0 360.0-137.9 28.5 -12.6 -18.0 2 3 A F + 0 0 55 296,-0.2 2,-0.1 207,-0.1 208,-0.0 0.982 360.0 57.1 -72.1 -76.0 27.0 -11.0 -21.1 3 4 A R S S- 0 0 18 1,-0.1 2,-1.5 422,-0.0 -1,-0.0 -0.318 77.2-131.6 -73.4 138.5 23.3 -10.3 -20.3 4 5 A K - 0 0 67 -2,-0.1 122,-0.4 122,-0.1 -1,-0.1 -0.623 37.0-163.7 -87.7 79.6 22.3 -8.2 -17.3 5 6 A M - 0 0 1 -2,-1.5 2,-0.2 420,-0.1 420,-0.2 -0.352 12.8-147.2 -74.4 140.3 19.7 -10.5 -15.9 6 7 A A B -A 424 0A 4 418,-2.8 418,-2.4 118,-0.1 120,-0.1 -0.601 34.9 -95.8 -89.3 162.4 17.1 -9.6 -13.3 7 8 A F - 0 0 8 416,-0.2 302,-0.2 142,-0.2 416,-0.2 -0.451 50.2 -85.6 -73.4 152.0 15.9 -12.2 -10.7 8 9 A P - 0 0 12 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.459 41.0-153.4 -56.1 128.8 12.8 -14.2 -11.4 9 10 A S >> + 0 0 0 298,-0.2 4,-2.2 1,-0.2 3,-1.1 0.410 63.5 104.9 -91.3 0.2 10.1 -11.9 -10.1 10 11 A G H 3> S+ 0 0 20 1,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.845 78.9 48.6 -50.1 -49.5 7.4 -14.6 -9.3 11 12 A K H 34 S+ 0 0 93 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.716 116.7 44.4 -67.5 -23.4 7.8 -14.6 -5.5 12 13 A V H X4 S+ 0 0 0 -3,-1.1 3,-1.8 -4,-0.1 4,-0.3 0.760 100.8 67.6 -90.6 -31.4 7.6 -10.8 -5.4 13 14 A E H >< S+ 0 0 34 -4,-2.2 3,-1.5 1,-0.3 -2,-0.2 0.899 96.5 55.1 -55.7 -45.2 4.7 -10.5 -7.9 14 15 A G T 3< S+ 0 0 24 -4,-1.2 82,-0.3 1,-0.2 -1,-0.3 0.445 104.7 56.8 -68.2 -0.9 2.3 -12.2 -5.3 15 16 A C T < S+ 0 0 0 -3,-1.8 15,-3.3 2,-0.0 2,-0.4 0.414 81.3 107.3-107.6 -4.6 3.3 -9.5 -2.8 16 17 A M E < +I 29 0B 12 -3,-1.5 2,-0.3 -4,-0.3 54,-0.3 -0.656 39.9 164.2 -88.9 129.4 2.3 -6.4 -4.8 17 18 A V E -I 28 0B 2 11,-2.4 11,-2.8 -2,-0.4 2,-0.4 -0.866 33.6-120.2-130.9 164.7 -0.7 -4.4 -3.8 18 19 A Q E -IJ 27 68B 45 50,-1.8 50,-2.0 -2,-0.3 2,-0.4 -0.929 23.3-162.3-106.1 138.0 -2.1 -0.9 -4.6 19 20 A V E -IJ 26 67B 0 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.984 4.4-167.2-121.2 129.5 -2.8 1.5 -1.8 20 21 A T E +IJ 25 66B 28 46,-2.7 46,-3.0 -2,-0.4 2,-0.4 -0.967 11.6 173.9-120.4 128.3 -5.0 4.5 -2.1 21 22 A C E > -IJ 24 65B 5 3,-2.5 3,-2.2 -2,-0.4 2,-0.2 -0.973 66.8 -48.2-130.4 120.1 -5.3 7.5 0.2 22 23 A G T 3 S- 0 0 72 42,-0.6 20,-0.1 -2,-0.4 22,-0.0 -0.406 124.5 -18.3 59.3-120.5 -7.5 10.4 -0.9 23 24 A T T 3 S+ 0 0 124 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.512 119.4 93.8 -92.7 -7.1 -6.6 11.2 -4.5 24 25 A T E < -I 21 0B 38 -3,-2.2 -3,-2.5 17,-0.3 2,-0.4 -0.742 48.5-178.0 -96.5 132.4 -3.1 9.4 -4.3 25 26 A T E +I 20 0B 50 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.996 14.7 149.1-127.8 133.2 -2.6 5.8 -5.5 26 27 A L E -I 19 0B 8 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.2 -0.881 44.0 -74.6-149.9-179.3 0.7 3.9 -5.3 27 28 A N E -I 18 0B 3 117,-2.3 2,-0.3 -2,-0.3 -9,-0.2 -0.553 40.4-168.8 -87.9 147.6 2.3 0.5 -4.9 28 29 A G E -I 17 0B 0 -11,-2.8 -11,-2.4 -2,-0.2 2,-0.6 -0.942 20.6-127.0-136.2 157.7 2.6 -1.4 -1.6 29 30 A L E -IK 16 36B 0 7,-3.3 7,-2.9 -2,-0.3 2,-0.8 -0.909 19.2-160.1-111.1 113.5 4.3 -4.5 -0.3 30 31 A W E + K 0 35B 17 -15,-3.3 2,-0.4 -2,-0.6 5,-0.2 -0.812 21.4 161.3 -99.4 105.9 2.2 -7.1 1.4 31 32 A L E > - K 0 34B 0 3,-2.3 3,-2.4 -2,-0.8 2,-0.1 -0.993 65.3 -36.9-127.9 133.6 4.1 -9.4 3.7 32 33 A D T 3 S- 0 0 65 -2,-0.4 62,-3.1 62,-0.3 64,-0.1 -0.378 124.5 -30.6 47.9-120.1 2.5 -11.5 6.4 33 34 A D T 3 S+ 0 0 70 60,-0.3 57,-2.8 -2,-0.1 2,-0.4 0.142 120.8 88.9-111.0 19.8 -0.3 -9.2 7.7 34 35 A T E < -KL 31 89B 9 -3,-2.4 -3,-2.3 55,-0.2 2,-0.5 -0.925 59.2-152.1-117.5 141.3 1.4 -5.8 7.1 35 36 A V E -KL 30 88B 0 53,-2.7 53,-2.6 -2,-0.4 2,-0.4 -0.970 13.4-157.0-111.5 124.4 1.3 -3.6 4.0 36 37 A Y E +KL 29 87B 8 -7,-2.9 -7,-3.3 -2,-0.5 51,-0.2 -0.871 25.9 144.7-103.5 129.5 4.4 -1.4 3.4 37 38 A C E - L 0 86B 0 49,-1.4 49,-2.9 -2,-0.4 2,-0.2 -0.961 56.2 -72.6-152.8 165.0 4.2 1.8 1.2 38 39 A P E > - L 0 85B 0 0, 0.0 3,-1.5 0, 0.0 47,-0.2 -0.454 39.8-133.3 -63.7 133.8 5.7 5.3 1.1 39 40 A R G > S+ 0 0 34 45,-2.3 3,-1.9 1,-0.3 46,-0.1 0.751 96.9 79.3 -61.1 -24.2 4.2 7.4 3.9 40 41 A H G > + 0 0 20 44,-0.3 3,-1.2 1,-0.3 -1,-0.3 0.404 65.3 90.5 -69.1 5.4 3.6 10.3 1.4 41 42 A V G < S+ 0 0 1 -3,-1.5 -17,-0.3 1,-0.2 -1,-0.3 0.755 82.3 59.0 -65.2 -24.4 0.5 8.4 0.1 42 43 A I G < S+ 0 0 7 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.2 0.434 96.7 88.5 -81.5 -1.8 -1.2 10.5 2.9 43 44 A C < - 0 0 4 -3,-1.2 2,-0.2 -4,-0.1 -22,-0.1 -0.737 62.1-151.0-105.4 146.0 -0.1 13.7 1.1 44 45 A T > - 0 0 63 -2,-0.3 4,-1.9 -21,-0.0 3,-0.1 -0.519 44.0 -91.1 -97.1 174.2 -1.5 15.9 -1.6 45 46 A A T 4 S+ 0 0 88 1,-0.2 4,-0.5 2,-0.2 143,-0.1 0.896 129.9 46.5 -50.6 -46.5 0.5 18.0 -4.0 46 47 A E T >> S+ 0 0 151 1,-0.2 3,-0.7 2,-0.2 4,-0.6 0.820 108.8 55.9 -69.4 -33.5 0.3 21.0 -1.7 47 48 A D G >4 S+ 0 0 43 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.884 97.3 64.4 -61.5 -39.5 1.3 18.8 1.3 48 49 A M G 3< S+ 0 0 21 -4,-1.9 140,-2.6 1,-0.3 -1,-0.2 0.675 89.7 66.3 -64.9 -20.2 4.4 17.7 -0.4 49 50 A L G <4 S- 0 0 113 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.874 131.1 -3.4 -65.2 -39.9 5.9 21.2 -0.4 50 51 A N S << S- 0 0 128 -3,-1.1 -1,-0.2 -4,-0.6 2,-0.2 -0.406 85.9-167.8-151.2 65.4 6.2 21.1 3.4 51 52 A P - 0 0 3 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.399 15.4-163.9 -74.3 130.1 4.7 17.9 4.7 52 53 A N > - 0 0 90 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 -0.807 12.3-177.1-104.3 86.4 3.9 17.5 8.4 53 54 A Y H > S+ 0 0 3 -2,-0.8 4,-1.8 1,-0.2 5,-0.2 0.827 76.8 54.2 -58.5 -39.2 3.5 13.7 8.5 54 55 A E H > S+ 0 0 127 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.950 115.4 39.9 -58.3 -51.1 2.6 13.4 12.2 55 56 A D H > S+ 0 0 67 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.852 113.3 53.7 -67.9 -40.2 -0.2 15.9 11.8 56 57 A L H < S+ 0 0 17 -4,-2.7 3,-0.2 1,-0.2 -1,-0.2 0.834 113.4 43.1 -65.3 -32.5 -1.4 14.6 8.4 57 58 A L H >< S+ 0 0 20 -4,-1.8 3,-2.2 -5,-0.2 -1,-0.2 0.788 96.2 75.2 -84.2 -30.7 -1.8 11.0 9.7 58 59 A I H 3< S+ 0 0 140 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.751 99.7 44.3 -60.1 -28.2 -3.4 11.8 13.1 59 60 A R T 3< S+ 0 0 158 -4,-0.6 2,-0.5 -3,-0.2 -1,-0.3 0.045 92.8 103.0-105.2 26.8 -6.8 12.6 11.5 60 61 A K < - 0 0 46 -3,-2.2 2,-0.1 3,-0.0 -3,-0.0 -0.930 56.6-156.9-106.9 129.0 -6.7 9.5 9.2 61 62 A S > - 0 0 53 -2,-0.5 3,-1.0 1,-0.1 4,-0.3 -0.396 36.6 -99.4 -90.9 174.6 -8.8 6.5 10.1 62 63 A N G > S+ 0 0 45 1,-0.2 3,-1.0 2,-0.2 14,-0.2 0.809 124.2 60.3 -60.9 -29.2 -8.2 2.9 9.0 63 64 A H G 3 S+ 0 0 160 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.623 86.2 75.2 -75.0 -16.7 -10.9 3.5 6.3 64 65 A S G < S+ 0 0 40 -3,-1.0 2,-0.6 1,-0.1 -42,-0.6 0.682 88.2 70.6 -67.1 -20.0 -8.8 6.3 4.8 65 66 A F E < -J 21 0B 3 -3,-1.0 2,-0.6 -4,-0.3 11,-0.3 -0.899 66.7-165.1-106.8 116.2 -6.6 3.7 3.3 66 67 A L E -J 20 0B 88 -46,-3.0 -46,-2.7 -2,-0.6 2,-0.5 -0.897 12.0-179.2 -99.7 116.7 -7.9 1.5 0.5 67 68 A V E +JM 19 74B 1 7,-0.7 7,-2.9 -2,-0.6 2,-0.4 -0.968 2.2 179.2-118.0 123.7 -5.8 -1.6 -0.2 68 69 A Q E -JM 18 73B 58 -50,-2.0 -50,-1.8 -2,-0.5 2,-0.7 -0.987 19.6-158.4-129.5 132.9 -6.5 -4.1 -2.9 69 70 A A E > S- M 0 72B 19 3,-2.7 3,-2.0 -2,-0.4 2,-0.7 -0.905 77.9 -49.5-100.9 105.1 -4.6 -7.3 -3.8 70 71 A G T 3 S- 0 0 58 -2,-0.7 -52,-0.1 1,-0.3 -2,-0.0 -0.593 123.7 -26.6 63.9-110.2 -5.7 -8.0 -7.4 71 72 A N T 3 S+ 0 0 156 -2,-0.7 2,-0.5 2,-0.1 -1,-0.3 0.490 116.9 102.8-107.9 -12.3 -9.5 -7.7 -7.0 72 73 A V E < -M 69 0B 95 -3,-2.0 -3,-2.7 1,-0.0 2,-0.6 -0.652 66.4-144.0 -74.2 119.0 -9.6 -8.7 -3.3 73 74 A Q E -M 68 0B 106 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.3 -0.786 16.1-143.1 -84.0 121.6 -10.1 -5.5 -1.2 74 75 A L E -M 67 0B 9 -7,-2.9 -7,-0.7 -2,-0.6 2,-0.6 -0.747 9.7-128.0 -92.0 130.5 -8.1 -6.0 2.0 75 76 A R - 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