==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUL-03 1UJ1 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,M.YANG,Y.LIU,M.BARTLAM,Y.DING,Z.LOU,L.SUN,Z.ZHOU, . 603 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25906.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 65.8 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 . 139 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 2.3 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 . 60 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 17.1 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 4 1 4 0 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 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 1 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 3 A F 0 0 48 0, 0.0 2,-0.1 0, 0.0 208,-0.0 0.000 360.0 360.0 360.0 93.1 64.6 -27.0 24.5 2 4 A R - 0 0 40 1,-0.1 2,-0.5 426,-0.0 438,-0.0 -0.407 360.0-125.1 -77.8 145.6 64.0 -23.4 23.5 3 5 A K - 0 0 74 -2,-0.1 2,-0.3 122,-0.1 122,-0.1 -0.758 38.2-161.9 -81.5 127.1 66.5 -20.8 22.6 4 6 A M - 0 0 28 -2,-0.5 2,-0.3 424,-0.1 424,-0.2 -0.831 11.7-138.4-113.9 153.9 65.8 -17.9 25.0 5 7 A A B -A 427 0A 7 422,-2.5 422,-3.0 -2,-0.3 120,-0.1 -0.731 32.8-100.9-100.0 158.3 66.8 -14.3 24.9 6 8 A F - 0 0 19 -2,-0.3 420,-0.2 420,-0.2 419,-0.1 -0.462 51.9 -84.4 -73.7 155.0 68.0 -12.4 27.9 7 9 A P - 0 0 12 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.405 43.9-151.9 -59.1 131.4 65.4 -10.1 29.6 8 10 A S >> + 0 0 0 1,-0.2 4,-2.6 2,-0.1 3,-1.1 0.499 64.4 100.9 -90.8 -4.9 65.7 -6.9 27.5 9 11 A G H 3> S+ 0 0 17 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.862 78.4 54.8 -48.4 -47.9 64.7 -4.1 30.0 10 12 A K H 34 S+ 0 0 82 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.832 115.7 39.5 -59.7 -31.5 68.1 -2.9 30.9 11 13 A V H X4 S+ 0 0 0 -3,-1.1 3,-2.2 -4,-0.2 4,-0.5 0.826 107.3 63.7 -86.4 -35.2 69.0 -2.3 27.3 12 14 A E H >< S+ 0 0 31 -4,-2.6 3,-1.5 1,-0.3 -2,-0.2 0.920 97.9 57.0 -52.7 -44.1 65.5 -1.0 26.4 13 15 A G T 3< S+ 0 0 16 -4,-2.3 82,-0.3 1,-0.3 -1,-0.3 0.481 105.7 52.7 -69.4 1.1 66.1 1.9 28.8 14 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.5 -5,-0.1 2,-0.3 0.463 83.0 106.0-112.9 -4.0 69.3 2.8 26.8 15 17 A M E < +I 28 0B 12 -3,-1.5 2,-0.3 -4,-0.5 13,-0.2 -0.634 39.8 163.0 -85.1 135.1 67.8 3.1 23.3 16 18 A V E -I 27 0B 2 11,-2.2 11,-2.9 -2,-0.3 2,-0.4 -0.854 36.7-109.1-139.6 170.5 67.3 6.4 21.6 17 19 A Q E -IJ 26 67B 38 50,-2.8 50,-2.9 -2,-0.3 2,-0.4 -0.885 27.6-164.6-106.3 135.3 66.7 7.8 18.1 18 20 A V E -IJ 25 66B 0 7,-2.6 7,-2.2 -2,-0.4 2,-0.4 -0.976 5.2-171.4-120.0 136.3 69.4 9.7 16.4 19 21 A T E +IJ 24 65B 18 46,-2.3 46,-2.7 -2,-0.4 2,-0.4 -0.991 13.1 176.0-133.0 131.8 68.8 11.9 13.3 20 22 A C E > -IJ 23 64B 5 3,-2.3 3,-2.2 -2,-0.4 2,-0.3 -0.963 68.9 -51.9-132.4 111.2 71.3 13.6 11.0 21 23 A G T 3 S- 0 0 66 42,-0.5 20,-0.1 -2,-0.4 44,-0.0 -0.400 123.0 -16.3 63.7-121.4 69.7 15.3 8.1 22 24 A T T 3 S+ 0 0 126 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.547 118.9 93.0 -93.7 -8.9 67.4 12.9 6.3 23 25 A T E < +I 20 0B 36 -3,-2.2 -3,-2.3 17,-0.3 2,-0.4 -0.676 49.6 179.2 -92.2 138.4 68.9 9.8 8.0 24 26 A T E +I 19 0B 46 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.999 12.1 143.4-137.0 134.3 67.5 8.3 11.2 25 27 A L E -I 18 0B 3 -7,-2.2 -7,-2.6 -2,-0.4 2,-0.2 -0.835 46.3 -71.3-150.2-169.2 68.7 5.2 13.2 26 28 A N E -I 17 0B 0 117,-2.6 2,-0.3 -2,-0.2 -9,-0.2 -0.640 37.4-165.3 -95.8 152.8 69.1 3.9 16.7 27 29 A G E -I 16 0B 0 -11,-2.9 -11,-2.2 -2,-0.2 2,-0.5 -0.910 18.2-130.3-132.0 160.5 71.5 4.9 19.4 28 30 A L E -IK 15 35B 0 7,-2.6 7,-2.7 -2,-0.3 2,-0.7 -0.958 20.2-158.3-115.1 120.0 72.7 3.5 22.7 29 31 A W E + K 0 34B 20 -15,-3.5 2,-0.4 -2,-0.5 5,-0.2 -0.870 19.4 165.3-106.5 109.2 72.7 6.0 25.6 30 32 A L E > - K 0 33B 1 3,-2.2 3,-2.3 -2,-0.7 -2,-0.1 -0.998 66.8 -41.8-124.9 127.4 75.0 5.1 28.5 31 33 A D T 3 S- 0 0 69 -2,-0.4 62,-2.1 62,-0.3 60,-0.1 -0.240 124.2 -23.0 46.1-133.4 75.7 7.9 31.0 32 34 A D T 3 S+ 0 0 80 60,-0.3 57,-2.4 -3,-0.1 2,-0.4 0.179 120.9 84.7 -95.5 25.3 76.3 11.1 29.0 33 35 A T E < -KL 30 88B 12 -3,-2.3 -3,-2.2 55,-0.2 2,-0.5 -0.935 55.9-159.0-125.2 143.8 77.3 9.5 25.7 34 36 A V E -KL 29 87B 0 53,-2.3 53,-2.5 -2,-0.4 2,-0.4 -0.988 12.8-160.4-120.3 126.5 75.1 8.2 22.8 35 37 A Y E +KL 28 86B 8 -7,-2.7 -7,-2.6 -2,-0.5 51,-0.2 -0.895 21.8 151.4-107.7 139.3 76.8 5.7 20.4 36 38 A C E - L 0 85B 0 49,-1.6 49,-2.7 -2,-0.4 2,-0.1 -0.947 54.3 -69.5-155.0 167.2 75.5 5.1 16.9 37 39 A P E > - L 0 84B 0 0, 0.0 3,-1.9 0, 0.0 47,-0.2 -0.434 40.7-133.7 -61.7 131.0 76.8 4.0 13.5 38 40 A R G > S+ 0 0 35 45,-2.7 3,-2.2 1,-0.3 4,-0.2 0.829 99.8 76.1 -58.0 -27.0 79.0 6.7 12.1 39 41 A H G > + 0 0 22 44,-0.4 3,-1.2 1,-0.3 -1,-0.3 0.491 67.4 89.9 -65.7 3.0 77.2 6.3 8.7 40 42 A V G < S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.3 -17,-0.3 0.839 86.1 53.8 -65.0 -27.6 74.3 8.1 10.2 41 43 A I G < S+ 0 0 8 -3,-2.2 2,-0.3 -4,-0.2 -1,-0.3 0.548 98.1 87.8 -81.7 -6.9 76.0 11.3 8.9 42 44 A C < - 0 0 4 -3,-1.2 2,-0.2 -4,-0.2 -22,-0.1 -0.681 66.2-148.2 -95.3 147.7 76.1 9.7 5.4 43 45 A T > - 0 0 59 -2,-0.3 4,-1.1 1,-0.1 -2,-0.0 -0.493 43.3 -93.9 -96.2 175.2 73.5 9.9 2.7 44 46 A A T >4 S+ 0 0 78 1,-0.2 3,-1.6 2,-0.2 4,-0.4 0.972 128.3 49.9 -57.9 -49.4 73.1 6.9 0.4 45 47 A E G >4 S+ 0 0 144 1,-0.3 3,-2.0 2,-0.2 4,-0.5 0.883 102.5 59.5 -57.4 -39.4 75.5 8.5 -2.1 46 48 A D G >4 S+ 0 0 49 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.798 93.8 70.0 -58.8 -25.0 78.1 9.3 0.5 47 49 A M G << S+ 0 0 23 -3,-1.6 140,-2.7 -4,-1.1 -1,-0.3 0.726 79.6 75.3 -65.3 -22.9 78.2 5.5 1.1 48 50 A L G < S- 0 0 84 -3,-2.0 -1,-0.2 -4,-0.4 -2,-0.2 0.891 130.2 -20.1 -55.6 -43.9 79.8 4.9 -2.3 49 51 A N S < S- 0 0 122 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 -0.316 82.0-167.1-168.2 70.7 83.1 6.2 -1.0 50 52 A P - 0 0 20 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.324 19.8-152.7 -69.3 142.3 82.7 8.3 2.2 51 53 A N > - 0 0 87 1,-0.2 4,-3.0 -2,-0.1 5,-0.3 -0.835 20.4-174.6-110.7 85.7 85.5 10.4 3.7 52 54 A Y H > S+ 0 0 7 -2,-0.8 4,-3.1 1,-0.2 5,-0.2 0.869 79.1 52.1 -52.0 -43.5 84.1 10.2 7.2 53 55 A E H > S+ 0 0 111 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.922 113.6 46.0 -62.0 -40.2 86.6 12.6 8.7 54 56 A D H > S+ 0 0 72 -3,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.912 113.8 47.4 -67.7 -44.3 85.7 15.0 6.0 55 57 A L H < S+ 0 0 8 -4,-3.0 3,-0.2 1,-0.2 -2,-0.2 0.885 110.3 52.7 -65.8 -37.8 81.9 14.5 6.4 56 58 A L H >< S+ 0 0 19 -4,-3.1 3,-1.5 -5,-0.3 -1,-0.2 0.850 100.8 63.2 -68.6 -29.0 82.2 14.8 10.2 57 59 A I H 3< S+ 0 0 134 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.914 98.7 53.3 -61.0 -42.2 84.0 18.1 9.8 58 60 A R T 3< S+ 0 0 149 -4,-1.2 2,-0.3 -3,-0.2 -1,-0.3 0.456 97.8 89.6 -74.1 2.8 81.0 19.8 8.1 59 61 A K < - 0 0 59 -3,-1.5 2,-0.3 -4,-0.2 3,-0.0 -0.748 56.4-167.5-103.1 148.5 78.8 18.7 11.1 60 62 A S > - 0 0 57 -2,-0.3 3,-2.8 1,-0.1 4,-0.4 -0.808 43.4 -96.2-123.4 168.0 78.2 20.6 14.3 61 63 A N G > S+ 0 0 44 1,-0.3 3,-2.0 -2,-0.3 14,-0.1 0.922 126.4 58.2 -49.9 -42.7 76.6 19.5 17.5 62 64 A H G 3 S+ 0 0 175 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.610 87.3 78.5 -64.1 -10.7 73.3 21.0 16.2 63 65 A S G < S+ 0 0 37 -3,-2.8 -42,-0.5 1,-0.1 2,-0.5 0.710 88.2 66.6 -70.8 -17.6 73.6 18.6 13.2 64 66 A F E < -J 20 0B 6 -3,-2.0 2,-0.6 -4,-0.4 11,-0.3 -0.902 63.7-163.6-112.3 125.9 72.4 15.8 15.4 65 67 A L E -J 19 0B 63 -46,-2.7 -46,-2.3 -2,-0.5 2,-0.5 -0.913 12.2-167.8-105.9 121.2 68.9 15.5 16.9 66 68 A V E -JM 18 73B 1 7,-0.6 7,-3.2 -2,-0.6 2,-0.5 -0.948 2.2-170.0-113.1 123.2 68.8 12.9 19.7 67 69 A Q E -JM 17 72B 50 -50,-2.9 -50,-2.8 -2,-0.5 2,-0.7 -0.948 12.9-175.1-119.4 124.4 65.4 11.7 21.0 68 70 A A E > S- M 0 71B 19 3,-3.0 3,-1.9 -2,-0.5 2,-0.3 -0.894 73.2 -54.7-111.9 97.3 64.9 9.6 24.2 69 71 A G T 3 S- 0 0 64 -2,-0.7 -52,-0.1 1,-0.3 50,-0.0 -0.543 122.7 -19.4 66.4-128.4 61.1 8.9 24.2 70 72 A N T 3 S+ 0 0 169 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.273 120.5 100.3 -95.2 14.1 59.4 12.3 24.0 71 73 A V E < -M 68 0B 84 -3,-1.9 -3,-3.0 2,-0.0 2,-0.6 -0.857 64.2-144.9-108.1 130.5 62.6 14.1 25.2 72 74 A Q E -M 67 0B 113 -2,-0.5 2,-0.6 -5,-0.2 -5,-0.2 -0.788 19.3-147.9 -88.2 123.0 65.1 15.9 23.0 73 75 A L E -M 66 0B 12 -7,-3.2 -7,-0.6 -2,-0.6 2,-0.3 -0.842 15.8-125.6 -95.6 123.9 68.6 15.4 24.4 74 76 A R - 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