==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-MAR-11 3AW0 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR K.AKAJI,H.KONNO,H.MITSUI,K.TERUYA,Y.HATTORI,T.OZAKI,M.KUSUNO . 311 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14518.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 22.5 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 . 31 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 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 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 0 PARALLEL BRIDGES PER LADDER . 4 0 3 2 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 0 1 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 0 170 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0-176.4 16.3 -34.7 2.0 2 2 A G - 0 0 45 1,-0.1 2,-0.3 212,-0.1 280,-0.0 -0.069 360.0-132.1 101.1 158.6 12.8 -33.7 1.2 3 3 A F + 0 0 30 279,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.831 29.7 162.1-155.5 115.8 9.6 -33.6 3.2 4 4 A R - 0 0 194 -2,-0.3 2,-0.6 295,-0.0 295,-0.0 -0.892 49.2-100.3-128.3 154.4 6.2 -35.0 2.1 5 5 A K - 0 0 98 -2,-0.3 2,-0.5 286,-0.0 122,-0.1 -0.672 55.7-168.8 -64.8 119.8 2.8 -36.1 3.4 6 6 A M - 0 0 85 -2,-0.6 2,-0.2 120,-0.1 120,-0.1 -0.958 14.4-150.7-128.3 123.2 3.6 -39.7 3.4 7 7 A A - 0 0 27 -2,-0.5 120,-0.1 118,-0.2 144,-0.1 -0.486 28.9-101.5 -81.1 157.8 1.1 -42.6 3.9 8 8 A F - 0 0 16 142,-0.2 -1,-0.1 -2,-0.2 142,-0.1 -0.582 50.3 -88.1 -70.9 135.5 2.0 -46.0 5.4 9 9 A P - 0 0 100 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.297 39.4-153.3 -38.2 126.6 2.4 -48.9 2.9 10 10 A S > + 0 0 18 1,-0.2 4,-2.3 2,-0.1 5,-0.2 0.184 62.2 108.5 -98.1 12.5 -1.1 -50.2 2.5 11 11 A G H > S+ 0 0 52 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.892 82.0 46.3 -60.3 -42.2 -0.3 -53.9 1.6 12 12 A K H 4 S+ 0 0 84 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.810 114.4 44.7 -66.5 -42.9 -1.5 -55.3 4.9 13 13 A V H >4 S+ 0 0 0 -4,-0.2 3,-1.5 1,-0.1 4,-0.2 0.759 107.1 61.6 -67.3 -36.0 -4.8 -53.3 5.1 14 14 A E H >< S+ 0 0 90 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.909 95.9 59.5 -56.2 -45.1 -5.5 -54.1 1.4 15 15 A G T 3< S+ 0 0 18 -4,-1.3 82,-0.3 1,-0.3 -1,-0.3 0.464 106.6 52.6 -64.8 -0.9 -5.6 -57.9 2.2 16 16 A C T < S+ 0 0 0 -3,-1.5 15,-3.1 81,-0.1 2,-0.3 0.407 80.4 104.6-114.4 2.3 -8.4 -57.1 4.6 17 17 A M E < +A 30 0A 14 -3,-1.7 2,-0.3 -4,-0.2 13,-0.2 -0.670 41.3 165.9 -84.6 140.3 -11.0 -55.2 2.6 18 18 A V E -A 29 0A 1 11,-2.4 11,-2.8 -2,-0.3 102,-0.5 -0.858 35.1-108.5-138.9 175.7 -14.2 -56.9 1.4 19 19 A Q E -AB 28 69A 35 50,-1.8 50,-2.1 -2,-0.3 2,-0.4 -0.883 26.4-164.8-107.8 141.2 -17.5 -55.9 0.0 20 20 A V E -AB 27 68A 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.4 -0.999 4.9-171.1-132.7 128.0 -20.6 -56.2 2.1 21 21 A T E +AB 26 67A 28 46,-2.8 46,-3.4 -2,-0.4 2,-0.3 -0.959 12.0 170.0-126.8 130.3 -24.1 -56.1 0.6 22 22 A C E > -AB 25 66A 2 3,-2.1 3,-1.9 -2,-0.4 44,-0.1 -0.966 68.7 -39.6-134.5 127.7 -27.4 -55.8 2.4 23 23 A G T 3 S- 0 0 62 42,-0.5 22,-0.1 -2,-0.3 20,-0.1 -0.297 122.2 -27.0 55.8-131.9 -30.5 -55.2 0.3 24 24 A T T 3 S+ 0 0 142 20,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.460 118.3 96.7 -92.8 -3.7 -29.7 -52.6 -2.4 25 25 A T E < -A 22 0A 36 -3,-1.9 -3,-2.1 17,-0.3 2,-0.4 -0.741 51.1-174.4 -91.9 131.8 -26.9 -51.0 -0.4 26 26 A T E +A 21 0A 47 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.987 14.1 147.0-123.3 136.6 -23.3 -51.9 -1.0 27 27 A L E -A 20 0A 1 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.3 -0.915 43.7 -78.9-148.7-175.9 -20.2 -50.8 0.9 28 28 A N E -A 19 0A 0 117,-2.4 2,-0.3 -2,-0.3 -9,-0.2 -0.650 36.7-171.0 -88.3 142.1 -16.7 -51.8 2.2 29 29 A G E -A 18 0A 0 -11,-2.8 -11,-2.4 -2,-0.3 2,-0.5 -0.897 22.2-122.7-131.0 162.3 -16.0 -54.0 5.3 30 30 A L E -AC 17 37A 0 7,-2.4 7,-2.4 -2,-0.3 2,-0.9 -0.911 20.7-158.1-111.1 118.2 -12.9 -54.9 7.2 31 31 A W E + C 0 36A 17 -15,-3.1 2,-0.5 -2,-0.5 5,-0.2 -0.814 20.8 163.3-107.0 98.2 -12.1 -58.7 7.5 32 32 A L E > - C 0 35A 0 3,-2.1 3,-2.3 -2,-0.9 2,-0.1 -0.971 67.5 -37.8-112.7 128.8 -9.9 -59.6 10.4 33 33 A D T 3 S- 0 0 70 -2,-0.5 62,-3.3 62,-0.3 64,-0.1 -0.389 126.5 -26.7 57.4-128.7 -9.7 -63.2 11.6 34 34 A D T 3 S+ 0 0 64 60,-0.3 57,-2.0 58,-0.1 2,-0.4 0.011 121.1 89.7-107.1 30.4 -13.3 -64.4 11.2 35 35 A T E < -CD 32 90A 26 -3,-2.3 -3,-2.1 55,-0.2 2,-0.5 -0.967 54.5-160.4-127.0 139.0 -15.1 -61.0 11.6 36 36 A V E -CD 31 89A 0 53,-1.8 53,-3.0 -2,-0.4 2,-0.3 -0.992 13.9-158.5-116.9 123.2 -16.0 -58.5 9.0 37 37 A Y E +CD 30 88A 21 -7,-2.4 -7,-2.4 -2,-0.5 51,-0.2 -0.784 22.9 153.0 -96.0 144.8 -16.6 -55.0 10.4 38 38 A C E - D 0 87A 0 49,-1.4 49,-2.5 -2,-0.3 -9,-0.1 -0.974 50.2 -78.1-159.1 167.9 -18.7 -52.5 8.5 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.499 39.8-130.8 -71.7 148.8 -20.9 -49.4 9.1 40 40 A R G > S+ 0 0 38 45,-2.1 3,-2.2 1,-0.3 46,-0.1 0.746 96.7 80.2 -82.1 -21.9 -24.3 -50.4 10.3 41 41 A H G > + 0 0 9 44,-0.3 3,-1.8 1,-0.3 -1,-0.3 0.463 64.7 93.2 -66.1 6.4 -26.2 -48.3 7.8 42 42 A V G < S+ 0 0 0 -3,-1.3 -17,-0.3 1,-0.3 -1,-0.3 0.758 83.6 56.6 -60.4 -22.2 -25.5 -51.1 5.3 43 43 A I G < S+ 0 0 3 -3,-2.2 -1,-0.3 -4,-0.1 2,-0.2 0.335 94.8 96.5 -88.6 4.7 -28.9 -52.2 6.5 44 44 A C < - 0 0 5 -3,-1.8 2,-0.3 -22,-0.1 -19,-0.2 -0.554 58.1-153.3 -94.6 164.8 -30.5 -48.8 5.5 45 45 A T > - 0 0 59 -2,-0.2 4,-2.1 -22,-0.1 3,-0.1 -0.779 39.9 -99.3-126.6 163.7 -32.3 -47.7 2.5 46 46 A A T 4 S+ 0 0 78 -2,-0.3 4,-0.5 1,-0.2 143,-0.1 0.897 125.3 48.7 -59.0 -40.2 -32.4 -44.1 1.3 47 47 A E T >4 S+ 0 0 156 1,-0.2 3,-0.9 2,-0.2 4,-0.4 0.895 109.8 52.3 -63.5 -41.4 -35.9 -43.6 2.9 48 48 A D G >4 S+ 0 0 49 1,-0.2 3,-1.5 2,-0.2 -2,-0.2 0.882 92.9 72.3 -63.6 -40.7 -34.7 -45.1 6.2 49 49 A M G 3< S+ 0 0 11 -4,-2.1 140,-3.4 1,-0.3 -1,-0.2 0.738 85.3 68.3 -47.7 -30.7 -31.7 -42.9 6.6 50 50 A L G < S- 0 0 102 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.882 128.3 -5.8 -64.2 -38.1 -33.8 -39.9 7.4 51 51 A N S < S+ 0 0 144 -3,-1.5 -1,-0.2 -4,-0.4 2,-0.2 -0.413 87.4 173.6-154.2 71.7 -35.0 -41.3 10.7 52 52 A P - 0 0 14 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.517 27.0-154.0 -90.1 146.8 -33.7 -44.8 11.2 53 53 A N > - 0 0 91 -2,-0.2 4,-2.8 1,-0.1 5,-0.1 -0.977 10.9-169.1-113.0 112.7 -34.0 -47.1 14.2 54 54 A Y H > S+ 0 0 11 -2,-0.6 4,-2.2 2,-0.2 5,-0.2 0.898 84.0 54.6 -68.6 -42.6 -31.1 -49.5 13.9 55 55 A E H >> S+ 0 0 151 1,-0.2 4,-1.8 2,-0.2 3,-0.6 0.976 114.1 42.7 -54.7 -56.2 -32.2 -51.8 16.7 56 56 A D H 3> S+ 0 0 77 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.913 113.4 51.4 -58.8 -46.5 -35.5 -52.2 14.9 57 57 A L H 3< S+ 0 0 23 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.818 110.8 48.8 -65.3 -26.0 -34.0 -52.5 11.4 58 58 A L H X< S+ 0 0 18 -4,-2.2 3,-2.1 -3,-0.6 -1,-0.2 0.846 98.9 59.8 -86.9 -37.0 -31.6 -55.2 12.4 59 59 A I H 3< S+ 0 0 145 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.853 101.1 64.0 -54.9 -33.1 -33.8 -57.7 14.3 60 60 A R T 3< S+ 0 0 177 -4,-1.1 2,-0.3 2,-0.0 -1,-0.3 0.338 96.1 74.8 -69.4 -1.3 -35.6 -57.7 10.8 61 61 A K < - 0 0 61 -3,-2.1 2,-0.2 2,-0.0 -18,-0.0 -0.885 63.5-155.5-114.7 153.2 -32.5 -59.2 9.2 62 62 A S > - 0 0 37 -2,-0.3 3,-1.7 1,-0.0 4,-0.2 -0.634 39.8 -94.9-109.1 179.9 -30.9 -62.7 9.2 63 63 A N G > S+ 0 0 51 1,-0.3 3,-1.3 -2,-0.2 14,-0.2 0.878 126.8 52.9 -59.3 -36.7 -27.3 -63.9 8.6 64 64 A H G 3 S+ 0 0 165 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.380 87.2 79.4 -89.6 5.7 -28.2 -64.6 5.0 65 65 A S G < S+ 0 0 40 -3,-1.7 -42,-0.5 1,-0.1 2,-0.5 0.514 89.2 73.1 -74.5 -8.0 -29.5 -61.0 4.6 66 66 A F E < -B 22 0A 5 -3,-1.3 2,-0.5 -4,-0.2 11,-0.4 -0.939 66.1-162.5-115.9 124.7 -25.8 -60.1 4.3 67 67 A L E -B 21 0A 85 -46,-3.4 -46,-2.8 -2,-0.5 2,-0.5 -0.913 10.8-175.7-104.1 125.6 -23.6 -60.9 1.3 68 68 A V E +BE 20 75A 0 7,-1.0 7,-4.4 -2,-0.5 2,-0.4 -0.970 4.5 179.5-121.0 118.3 -19.8 -60.8 2.0 69 69 A Q E -BE 19 74A 55 -50,-2.1 -50,-1.8 -2,-0.5 2,-0.5 -0.959 17.6-170.8-128.2 139.9 -17.3 -61.2 -0.8 70 70 A A E > S- E 0 73A 20 3,-2.5 3,-3.4 -2,-0.4 -52,-0.1 -0.977 76.5 -38.5-116.9 124.5 -13.5 -61.2 -1.1 71 71 A G T 3 S- 0 0 71 -2,-0.5 -52,-0.1 1,-0.3 50,-0.0 -0.429 125.6 -33.7 56.6-128.8 -12.2 -61.2 -4.6 72 72 A N T 3 S+ 0 0 153 -2,-0.1 2,-0.6 2,-0.1 -1,-0.3 0.294 114.9 112.3 -99.2 6.6 -14.6 -63.6 -6.2 73 73 A V E < -E 70 0A 86 -3,-3.4 -3,-2.5 1,-0.0 2,-0.4 -0.723 61.7-143.0 -90.6 120.5 -15.1 -65.7 -3.1 74 74 A Q E -E 69 0A 91 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.2 -0.660 17.1-151.1 -75.7 125.9 -18.5 -65.5 -1.5 75 75 A L E -E 68 0A 10 -7,-4.4 -7,-1.0 -2,-0.4 2,-0.5 -0.870 10.6-130.3-101.6 141.9 -18.0 -65.6 2.2 76 76 A R - 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