==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-OCT-08 2ZU4 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR M.F.HSU,C.C.LEE,A.H.-J.WANG . 306 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14541.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 21.9 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 . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 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 . 35 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 0 2 2 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 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 . 3 0 4 1 1 3 0 1 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 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 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 1 A S 0 0 168 0, 0.0 213,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -17.9 -23.0 5.4 24.2 2 2 A G - 0 0 48 212,-0.2 2,-0.4 1,-0.1 280,-0.0 0.109 360.0-124.9 102.2 148.9 -19.3 6.3 24.4 3 3 A F + 0 0 29 279,-0.1 2,-0.3 297,-0.1 -1,-0.1 -0.975 28.9 172.9-136.1 124.1 -16.1 6.2 22.5 4 4 A R - 0 0 198 -2,-0.4 2,-1.3 2,-0.0 295,-0.0 -0.959 44.6-109.5-132.3 148.4 -12.9 4.6 23.7 5 5 A K - 0 0 88 -2,-0.3 2,-0.4 122,-0.0 122,-0.2 -0.638 55.8-167.8 -67.7 99.9 -9.5 3.9 22.3 6 6 A M - 0 0 82 -2,-1.3 2,-0.2 120,-0.1 120,-0.1 -0.816 16.8-152.9-103.7 134.9 -10.2 0.2 22.3 7 7 A A - 0 0 26 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.616 30.8-100.3 -92.9 163.3 -7.7 -2.7 21.7 8 8 A F - 0 0 24 142,-0.2 -1,-0.1 -2,-0.2 142,-0.0 -0.483 52.2 -86.0 -78.1 151.9 -8.7 -6.2 20.2 9 9 A P - 0 0 102 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.421 44.1-150.9 -58.3 133.2 -9.2 -9.1 22.8 10 10 A S >> + 0 0 18 1,-0.2 4,-2.5 2,-0.1 3,-1.3 0.490 63.9 102.4 -93.1 -6.8 -5.6 -10.4 23.2 11 11 A G H 3> S+ 0 0 46 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.816 77.8 55.3 -45.4 -46.4 -6.0 -14.1 24.1 12 12 A K H 34 S+ 0 0 73 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.814 115.2 41.2 -61.9 -30.7 -5.2 -15.5 20.7 13 13 A V H X4 S+ 0 0 0 -3,-1.3 3,-2.5 2,-0.1 4,-0.4 0.880 105.1 62.1 -84.8 -39.6 -1.9 -13.6 20.9 14 14 A E H >< S+ 0 0 85 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 0.919 97.6 61.7 -49.3 -45.1 -1.1 -14.3 24.5 15 15 A G T 3< S+ 0 0 22 -4,-1.9 82,-0.3 1,-0.3 -1,-0.3 0.438 104.3 49.0 -64.0 1.4 -1.0 -18.0 23.6 16 16 A C T < S+ 0 0 0 -3,-2.5 15,-3.7 81,-0.1 2,-0.4 0.344 81.5 109.7-119.7 -1.0 1.9 -17.4 21.2 17 17 A M E < +A 30 0A 14 -3,-1.9 2,-0.3 -4,-0.4 13,-0.2 -0.663 39.4 166.0 -84.9 137.3 4.3 -15.4 23.3 18 18 A V E -A 29 0A 2 11,-2.3 11,-3.1 -2,-0.4 102,-0.4 -0.873 34.1-113.4-139.0 167.4 7.5 -17.2 24.4 19 19 A Q E -AB 28 69A 31 50,-2.1 50,-2.7 -2,-0.3 2,-0.4 -0.834 25.6-166.3-106.0 142.2 10.8 -16.0 25.9 20 20 A V E -AB 27 68A 0 7,-2.6 7,-2.3 -2,-0.4 2,-0.3 -1.000 6.1-170.4-131.2 132.2 14.1 -16.4 23.9 21 21 A T E -AB 26 67A 22 46,-1.6 46,-2.3 -2,-0.4 2,-0.4 -0.951 14.6-178.9-129.6 144.6 17.6 -16.0 25.5 22 22 A C E > -A 25 0A 7 3,-2.3 3,-2.4 -2,-0.3 2,-0.3 -0.889 69.4 -54.3-143.0 104.5 21.1 -15.8 24.1 23 23 A G T 3 S- 0 0 72 42,-0.4 22,-0.1 -2,-0.4 20,-0.0 -0.499 125.1 -14.3 65.9-121.8 23.8 -15.5 26.7 24 24 A T T 3 S+ 0 0 129 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.434 117.6 93.6 -92.4 -8.5 22.8 -12.6 28.9 25 25 A T E < +A 22 0A 24 -3,-2.4 -3,-2.3 17,-0.2 2,-0.4 -0.801 48.7 178.0 -96.7 122.4 20.1 -11.1 26.5 26 26 A T E +A 21 0A 41 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.968 11.2 144.9-123.4 141.6 16.5 -12.1 26.9 27 27 A L E -A 20 0A 5 -7,-2.3 -7,-2.6 -2,-0.4 2,-0.2 -0.863 45.2 -75.7-154.9-173.6 13.4 -10.9 25.0 28 28 A N E -A 19 0A 0 117,-2.3 2,-0.3 -2,-0.2 -9,-0.2 -0.628 35.9-169.7 -97.8 154.0 10.1 -12.1 23.6 29 29 A G E -A 18 0A 0 -11,-3.1 -11,-2.3 -2,-0.2 2,-0.5 -0.900 21.7-122.8-135.5 167.6 9.3 -14.3 20.6 30 30 A L E -AC 17 37A 0 7,-1.9 7,-2.3 -2,-0.3 2,-0.8 -0.959 20.6-154.6-117.2 118.5 6.2 -15.3 18.7 31 31 A W E + C 0 36A 21 -15,-3.7 2,-0.5 -2,-0.5 5,-0.2 -0.804 21.0 166.3-103.3 104.5 5.5 -19.0 18.5 32 32 A L E > - C 0 35A 1 3,-1.9 3,-1.9 -2,-0.8 2,-0.1 -0.984 64.8 -43.9-120.1 124.1 3.4 -19.9 15.5 33 33 A D T 3 S- 0 0 75 -2,-0.5 62,-2.9 62,-0.4 64,-0.1 -0.410 125.0 -23.7 55.3-122.0 3.2 -23.6 14.4 34 34 A D T 3 S+ 0 0 52 60,-0.3 57,-2.0 -2,-0.1 2,-0.3 -0.074 121.9 85.4-108.9 33.1 6.8 -24.8 14.7 35 35 A T E < -CD 32 90A 18 -3,-1.9 -3,-1.9 55,-0.2 2,-0.5 -0.965 55.5-157.8-130.3 146.9 8.6 -21.5 14.3 36 36 A V E -CD 31 89A 0 53,-2.4 53,-3.0 -2,-0.3 2,-0.3 -0.997 13.2-159.1-124.5 126.8 9.5 -18.8 16.8 37 37 A Y E +CD 30 88A 16 -7,-2.3 -7,-1.9 -2,-0.5 51,-0.2 -0.838 22.1 152.8-102.7 145.9 10.1 -15.3 15.4 38 38 A C E - D 0 87A 0 49,-1.6 49,-2.3 -2,-0.3 -9,-0.1 -0.993 51.6 -71.9-164.0 162.0 12.1 -12.7 17.4 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.4 0, 0.0 47,-0.3 -0.419 39.3-136.7 -58.8 135.0 14.3 -9.6 17.0 40 40 A R G > S+ 0 0 40 45,-2.7 3,-2.4 1,-0.3 46,-0.1 0.786 96.6 78.0 -65.2 -25.0 17.7 -10.7 15.5 41 41 A H G > + 0 0 26 44,-0.4 3,-1.6 1,-0.3 -1,-0.3 0.497 66.3 87.5 -66.6 2.6 19.4 -8.4 18.0 42 42 A V G < S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.3 -17,-0.2 0.767 82.7 61.3 -69.5 -20.6 18.8 -11.0 20.7 43 43 A I G < S+ 0 0 4 -3,-2.4 -1,-0.3 -4,-0.1 -2,-0.2 0.336 90.8 96.7 -85.1 9.6 22.2 -12.3 19.5 44 44 A C < - 0 0 3 -3,-1.6 -19,-0.2 1,-0.1 2,-0.1 -0.398 52.6-170.4 -91.4 175.5 23.9 -9.0 20.4 45 45 A T - 0 0 59 -2,-0.1 4,-0.3 -21,-0.1 -1,-0.1 -0.149 47.3 -47.8-133.1-134.8 25.9 -8.1 23.6 46 46 A A S S+ 0 0 82 2,-0.1 -2,-0.0 1,-0.1 3,-0.0 0.938 135.1 10.2 -79.9 -51.6 27.4 -5.1 25.4 47 47 A E S >> S+ 0 0 150 1,-0.1 3,-1.7 2,-0.1 4,-0.8 0.568 110.0 86.7-102.4 -16.2 29.3 -3.5 22.6 48 48 A D T 34 S+ 0 0 44 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.812 80.2 69.8 -51.5 -30.5 27.7 -5.7 19.9 49 49 A M T 34 S+ 0 0 44 -4,-0.3 140,-3.5 1,-0.2 -1,-0.3 0.607 89.6 53.1 -70.0 -17.7 24.9 -3.1 19.8 50 50 A L T <4 S+ 0 0 103 -3,-1.7 -1,-0.2 138,-0.2 -2,-0.1 0.867 131.2 5.3 -85.3 -36.0 26.6 -0.1 18.3 51 51 A N S < S+ 0 0 123 -4,-0.8 -2,-0.2 -3,-0.2 -1,-0.1 -0.149 81.0 171.2-141.8 45.1 27.9 -1.7 15.1 52 52 A P - 0 0 17 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.249 24.4-155.0 -63.1 140.9 26.7 -5.3 15.0 53 53 A N > - 0 0 95 1,-0.1 4,-3.4 2,-0.0 5,-0.2 -0.920 13.3-169.1-111.9 97.9 27.3 -7.4 11.8 54 54 A Y H > S+ 0 0 11 -2,-0.8 4,-3.0 2,-0.2 5,-0.2 0.813 81.3 54.4 -60.1 -35.3 24.5 -9.8 12.2 55 55 A E H > S+ 0 0 150 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.975 115.2 41.7 -62.3 -51.4 25.6 -12.2 9.5 56 56 A D H > S+ 0 0 72 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.947 115.7 49.0 -59.7 -51.5 28.9 -12.4 11.2 57 57 A L H < S+ 0 0 25 -4,-3.4 3,-0.4 1,-0.2 -1,-0.2 0.896 113.3 48.0 -56.3 -42.5 27.4 -12.6 14.7 58 58 A L H >< S+ 0 0 16 -4,-3.0 3,-2.6 1,-0.2 -1,-0.2 0.853 98.4 62.9 -72.7 -37.7 25.0 -15.3 13.7 59 59 A I H 3< S+ 0 0 140 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.849 99.8 61.1 -57.2 -27.8 27.4 -17.7 11.8 60 60 A R T 3< S+ 0 0 175 -4,-1.0 -1,-0.3 -3,-0.4 2,-0.3 0.389 95.4 80.0 -77.7 2.6 29.1 -18.0 15.3 61 61 A K < - 0 0 70 -3,-2.6 2,-0.3 2,-0.0 -18,-0.0 -0.803 61.9-154.4-112.0 157.5 25.9 -19.4 16.9 62 62 A S >> - 0 0 31 -2,-0.3 3,-2.3 1,-0.1 4,-0.6 -0.783 38.1 -99.9-120.9 167.7 24.3 -22.9 16.9 63 63 A N G >4 S+ 0 0 52 1,-0.3 3,-1.2 -2,-0.3 14,-0.2 0.875 126.2 53.8 -52.8 -36.8 20.8 -24.2 17.3 64 64 A H G 34 S+ 0 0 167 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.586 89.2 75.7 -78.2 -5.4 21.7 -24.9 20.9 65 65 A S G <4 S+ 0 0 46 -3,-2.3 2,-0.5 1,-0.1 -42,-0.4 0.780 86.1 80.7 -71.7 -20.3 22.9 -21.4 21.5 66 66 A F << - 0 0 6 -3,-1.2 2,-0.8 -4,-0.6 11,-0.4 -0.751 64.3-161.4 -96.4 123.5 19.2 -20.4 21.6 67 67 A L E -B 21 0A 78 -46,-2.3 -46,-1.6 -2,-0.5 2,-0.5 -0.820 12.0-175.3-107.8 99.5 17.1 -20.9 24.7 68 68 A V E -BE 20 75A 0 -2,-0.8 7,-3.8 7,-0.8 2,-0.5 -0.828 3.0-168.8 -99.4 122.3 13.4 -20.9 24.0 69 69 A Q E -BE 19 74A 56 -50,-2.7 -50,-2.1 -2,-0.5 2,-1.1 -0.928 12.9-169.3-117.5 115.9 10.9 -21.0 26.8 70 70 A A E > S- E 0 73A 21 3,-2.3 3,-1.4 -2,-0.5 2,-0.7 -0.698 72.8 -62.6-100.3 78.3 7.1 -21.7 26.4 71 71 A G T 3 S- 0 0 61 -2,-1.1 -52,-0.1 1,-0.3 50,-0.0 -0.713 118.0 -19.0 81.3-115.1 5.9 -20.9 29.9 72 72 A N T 3 S+ 0 0 142 -2,-0.7 -1,-0.3 2,-0.1 2,-0.2 0.673 123.1 91.8 -97.3 -18.8 7.6 -23.5 32.1 73 73 A V E < S-E 70 0A 78 -3,-1.4 -3,-2.3 -4,-0.1 2,-0.4 -0.470 73.1-132.1 -78.4 143.5 8.4 -25.8 29.1 74 74 A Q E -E 69 0A 105 -5,-0.2 2,-0.5 -2,-0.2 -5,-0.2 -0.823 16.0-145.2 -96.9 133.5 11.6 -25.6 27.2 75 75 A L E -E 68 0A 9 -7,-3.8 -7,-0.8 -2,-0.4 2,-0.7 -0.866 12.0-134.4-101.5 129.4 11.3 -25.6 23.4 76 76 A R - 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