==== 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 3AVZ . 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 . 305 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13896.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 23.0 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 . 30 9.8 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 . 51 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 1 2 1 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 . 3 1 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 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 0 169 0, 0.0 2,-0.1 0, 0.0 213,-0.1 0.000 360.0 360.0 360.0 164.8 16.3 -34.6 2.8 2 2 A G - 0 0 39 209,-0.1 2,-0.4 1,-0.0 209,-0.0 -0.060 360.0-123.6 107.7 150.8 12.9 -33.2 1.9 3 3 A F + 0 0 28 -2,-0.1 2,-0.3 211,-0.1 -1,-0.0 -0.977 31.8 165.2-135.3 121.8 9.5 -33.1 3.5 4 4 A R - 0 0 199 -2,-0.4 2,-1.2 295,-0.1 278,-0.0 -0.968 46.3-106.2-136.1 149.0 6.3 -34.5 2.0 5 5 A K + 0 0 81 -2,-0.3 122,-0.2 122,-0.0 2,-0.1 -0.626 57.6 179.5 -74.0 97.6 2.9 -35.4 3.2 6 6 A M - 0 0 95 -2,-1.2 2,-0.3 120,-0.1 293,-0.0 -0.244 21.2-141.7 -97.5-177.1 3.2 -39.1 3.1 7 7 A A - 0 0 21 120,-0.1 120,-0.1 -2,-0.1 3,-0.1 -0.925 27.6 -97.9-140.2 158.6 1.1 -42.2 4.0 8 8 A F - 0 0 26 -2,-0.3 2,-0.2 142,-0.2 106,-0.0 -0.474 53.5 -89.6 -73.1 152.4 1.7 -45.5 5.5 9 9 A P - 0 0 98 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.483 40.2-154.4 -65.3 134.6 2.2 -48.4 3.2 10 10 A S > + 0 0 20 1,-0.2 4,-1.9 -2,-0.2 3,-0.3 0.320 61.9 101.2 -99.9 5.6 -1.2 -49.8 2.5 11 11 A G H > S+ 0 0 43 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.928 79.9 55.0 -61.5 -43.9 -0.7 -53.4 1.6 12 12 A K H 4 S+ 0 0 95 1,-0.3 -1,-0.2 -3,-0.3 4,-0.2 0.862 113.2 43.2 -61.3 -39.0 -1.6 -54.8 4.9 13 13 A V H >4 S+ 0 0 1 -3,-0.3 3,-1.9 -4,-0.2 -1,-0.3 0.824 104.5 63.5 -68.0 -35.2 -4.9 -53.0 4.8 14 14 A E H >< S+ 0 0 90 -4,-1.9 3,-1.9 1,-0.3 -2,-0.2 0.910 95.3 61.6 -60.7 -36.8 -5.5 -53.9 1.2 15 15 A G T 3< S+ 0 0 21 -4,-1.8 -1,-0.3 1,-0.3 82,-0.2 0.652 104.6 49.0 -62.9 -17.9 -5.6 -57.5 2.2 16 16 A C T < S+ 0 0 0 -3,-1.9 15,-2.2 -4,-0.2 2,-0.5 0.156 83.0 109.9-112.1 17.3 -8.6 -56.8 4.4 17 17 A M E < +A 30 0A 13 -3,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.823 39.5 164.7 -98.3 133.2 -10.8 -54.9 2.1 18 18 A V E -A 29 0A 4 11,-2.1 11,-3.0 -2,-0.5 2,-0.3 -0.916 34.3-108.9-139.1 165.4 -14.0 -56.5 0.9 19 19 A Q E -AB 28 69A 32 50,-2.1 50,-1.6 -2,-0.3 2,-0.4 -0.745 24.6-166.2 -99.7 140.9 -17.3 -55.5 -0.8 20 20 A V E -AB 27 68A 0 7,-3.1 7,-2.5 -2,-0.3 2,-0.4 -0.991 4.0-172.5-127.5 126.8 -20.6 -55.6 1.0 21 21 A T E +AB 26 67A 25 46,-2.6 46,-2.5 -2,-0.4 2,-0.3 -0.943 9.5 169.6-117.0 133.4 -23.9 -55.4 -0.8 22 22 A C E > -A 25 0A 4 3,-2.8 3,-2.0 -2,-0.4 44,-0.1 -0.917 65.4 -42.9-140.0 123.6 -27.2 -55.1 0.8 23 23 A G T 3 S- 0 0 63 42,-0.5 22,-0.1 -2,-0.3 20,-0.1 -0.414 123.7 -21.9 60.3-129.3 -30.2 -54.3 -1.3 24 24 A T T 3 S+ 0 0 147 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.178 120.9 93.9 -98.6 17.5 -29.4 -51.7 -3.8 25 25 A T E < -A 22 0A 33 -3,-2.0 -3,-2.8 17,-0.2 2,-0.4 -0.936 48.9-177.4-116.1 127.4 -26.5 -50.4 -1.8 26 26 A T E +A 21 0A 47 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.992 16.7 147.6-123.4 129.5 -22.9 -51.5 -2.2 27 27 A L E -A 20 0A 1 -7,-2.5 -7,-3.1 -2,-0.4 119,-0.2 -0.875 44.4 -81.9-144.5 174.8 -20.1 -50.3 0.0 28 28 A N E -A 19 0A 0 117,-2.0 2,-0.3 115,-0.3 -9,-0.2 -0.436 35.2-166.9 -81.7 157.0 -16.8 -51.6 1.5 29 29 A G E -A 18 0A 0 -11,-3.0 -11,-2.1 -2,-0.1 2,-0.5 -0.905 19.7-123.7-136.6 164.3 -16.2 -53.7 4.5 30 30 A L E -AC 17 37A 0 7,-2.9 7,-3.4 -2,-0.3 2,-0.7 -0.962 20.4-159.9-115.9 128.5 -13.3 -54.6 6.6 31 31 A W E + C 0 36A 21 -15,-2.2 2,-0.5 -2,-0.5 5,-0.3 -0.900 18.6 164.0-114.9 102.1 -12.6 -58.3 7.1 32 32 A L E > - C 0 35A 0 3,-2.1 3,-2.8 -2,-0.7 2,-0.1 -0.980 67.1 -39.4-119.3 127.0 -10.5 -59.2 10.0 33 33 A D T 3 S- 0 0 62 -2,-0.5 62,-2.8 1,-0.3 64,-0.1 -0.388 126.4 -25.0 58.1-125.8 -10.4 -62.9 11.2 34 34 A D T 3 S+ 0 0 57 60,-0.3 57,-1.7 -2,-0.1 2,-0.4 0.200 122.2 90.9-100.3 15.9 -13.9 -64.0 10.8 35 35 A T E < -CD 32 90A 19 -3,-2.8 -3,-2.1 55,-0.2 2,-0.4 -0.874 52.6-165.0-116.8 145.2 -15.5 -60.6 11.1 36 36 A V E -CD 31 89A 0 53,-1.9 53,-2.2 -2,-0.4 2,-0.3 -0.998 13.1-159.8-124.9 125.9 -16.4 -58.1 8.5 37 37 A Y E +CD 30 88A 9 -7,-3.4 -7,-2.9 -2,-0.4 51,-0.2 -0.846 21.2 149.5-110.7 142.9 -17.1 -54.6 9.6 38 38 A C E - D 0 87A 0 49,-1.1 49,-2.6 -2,-0.3 -9,-0.1 -0.961 51.6 -69.7-159.6 166.8 -19.1 -52.0 7.7 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.371 38.0-131.1 -68.6 143.5 -21.3 -49.0 8.4 40 40 A R G > S+ 0 0 40 45,-2.6 3,-1.3 1,-0.3 4,-0.1 0.768 98.0 74.9 -67.3 -18.3 -24.7 -49.8 9.7 41 41 A H G > + 0 0 7 44,-0.3 3,-1.5 1,-0.3 -1,-0.3 0.473 65.8 93.9 -81.5 6.3 -26.4 -47.6 7.2 42 42 A V G < S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.3 -20,-0.2 0.879 82.1 56.0 -62.9 -35.1 -25.8 -50.2 4.5 43 43 A I G < S+ 0 0 5 -3,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 0.580 92.0 98.2 -72.4 -10.6 -29.2 -51.6 5.3 44 44 A C < - 0 0 4 -3,-1.5 2,-0.2 -4,-0.1 -19,-0.1 -0.058 57.9-157.0 -70.5 177.2 -30.8 -48.2 4.7 45 45 A T > - 0 0 57 -22,-0.1 4,-1.1 -21,-0.0 5,-0.2 -0.712 43.3 -68.8-141.2-168.7 -32.5 -47.0 1.5 46 46 A A T 4 S+ 0 0 96 -2,-0.2 -2,-0.0 1,-0.2 0, 0.0 0.399 134.1 24.2 -64.5 -6.8 -33.4 -43.9 -0.5 47 47 A E T >> S+ 0 0 133 2,-0.0 3,-0.8 3,-0.0 4,-0.6 0.583 108.7 65.9-129.6 -34.2 -35.9 -43.2 2.2 48 48 A D G >4 S+ 0 0 54 1,-0.3 3,-1.4 2,-0.2 -2,-0.1 0.882 93.6 65.8 -62.8 -39.0 -34.9 -44.9 5.5 49 49 A M G 3< S+ 0 0 30 -4,-1.1 140,-1.9 1,-0.3 -1,-0.3 0.849 88.9 69.8 -51.9 -33.3 -31.9 -42.6 5.7 50 50 A L G <4 S- 0 0 77 -3,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.885 129.6 -15.9 -59.5 -36.9 -34.3 -39.8 6.1 51 51 A N S << S+ 0 0 130 -3,-1.4 -1,-0.3 -4,-0.6 2,-0.2 -0.540 83.9 175.8-167.5 92.6 -35.3 -41.0 9.5 52 52 A P - 0 0 17 0, 0.0 2,-0.5 0, 0.0 3,-0.1 -0.608 28.1-152.3-105.7 162.4 -34.3 -44.5 10.5 53 53 A N > - 0 0 79 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.985 16.2-157.1-127.0 111.8 -34.5 -46.6 13.6 54 54 A Y H > S+ 0 0 13 -2,-0.5 4,-2.6 1,-0.2 5,-0.1 0.889 85.5 55.4 -65.1 -38.6 -31.7 -49.0 13.3 55 55 A E H > S+ 0 0 126 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.950 110.8 44.6 -62.7 -44.1 -33.1 -51.6 15.6 56 56 A D H >4 S+ 0 0 80 1,-0.2 3,-0.7 2,-0.2 4,-0.5 0.983 114.3 50.1 -61.1 -49.1 -36.3 -52.0 13.6 57 57 A L H >< S+ 0 0 13 -4,-2.2 3,-1.1 1,-0.3 -1,-0.2 0.864 105.6 58.5 -59.8 -36.5 -34.5 -52.0 10.4 58 58 A L H >< S+ 0 0 21 -4,-2.6 3,-1.1 1,-0.2 -1,-0.3 0.875 99.8 51.9 -64.7 -39.7 -32.1 -54.6 11.5 59 59 A I T << S+ 0 0 136 -4,-1.4 -1,-0.2 -3,-0.7 -2,-0.2 0.458 94.2 70.1 -84.8 4.6 -34.4 -57.4 12.4 60 60 A R T < S+ 0 0 171 -3,-1.1 -1,-0.3 -4,-0.5 2,-0.3 0.142 100.4 65.9 -99.3 18.1 -36.2 -57.3 9.1 61 61 A K < - 0 0 63 -3,-1.1 2,-0.3 3,-0.0 -3,-0.0 -0.808 62.0-172.4-134.5 171.1 -33.0 -58.7 7.7 62 62 A S > - 0 0 47 -2,-0.3 3,-2.5 17,-0.0 4,-0.4 -0.943 47.4 -79.9-158.0 177.0 -30.9 -61.7 7.9 63 63 A N G > S+ 0 0 32 1,-0.3 3,-1.2 -2,-0.3 14,-0.2 0.821 128.7 54.9 -59.6 -32.9 -27.6 -63.2 7.0 64 64 A H G 3 S+ 0 0 164 1,-0.2 -1,-0.3 14,-0.1 14,-0.0 0.727 93.2 76.6 -68.8 -18.3 -28.9 -63.9 3.6 65 65 A S G < S+ 0 0 35 -3,-2.5 -42,-0.5 1,-0.1 2,-0.4 0.733 91.7 56.8 -65.2 -22.3 -29.6 -60.2 3.5 66 66 A F < - 0 0 8 -3,-1.2 2,-0.6 -4,-0.4 11,-0.3 -0.934 65.9-156.0-119.0 134.1 -26.0 -59.3 2.9 67 67 A L E -B 21 0A 78 -46,-2.5 -46,-2.6 -2,-0.4 2,-0.6 -0.903 11.7-170.3-107.6 120.6 -23.7 -60.4 0.2 68 68 A V E -BE 20 75A 0 7,-0.7 7,-1.3 -2,-0.6 2,-0.5 -0.937 3.9-175.4-114.1 118.9 -20.1 -60.3 1.0 69 69 A Q E -BE 19 74A 54 -50,-1.6 -50,-2.1 -2,-0.6 2,-0.6 -0.937 10.2-166.0-116.8 129.4 -17.6 -60.8 -1.8 70 70 A A E > S- E 0 73A 19 3,-3.5 3,-3.1 -2,-0.5 -52,-0.1 -0.955 72.1 -41.4-111.0 123.6 -13.9 -61.0 -1.4 71 71 A G T 3 S- 0 0 67 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.386 125.3 -31.2 55.3-132.6 -12.2 -60.6 -4.7 72 72 A N T 3 S+ 0 0 152 -3,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.428 120.4 101.4 -95.8 5.1 -14.3 -62.7 -6.9 73 73 A V E < -E 70 0A 91 -3,-3.1 -3,-3.5 1,-0.0 0, 0.0 -0.753 66.7-134.6-101.0 130.4 -15.3 -65.1 -4.1 74 74 A Q E -E 69 0A 106 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.267 22.7-147.1 -71.9 163.2 -18.6 -65.0 -2.3 75 75 A L E -E 68 0A 21 -7,-1.3 2,-0.7 17,-0.0 -7,-0.7 -0.985 12.5-114.7-140.5 150.3 -18.5 -65.3 1.4 76 76 A R - 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0 0 55 -41,-1.7 2,-0.1 -2,-0.3 -1,-0.1 -0.444 41.6 -99.1 -72.7 151.8 -5.2 -23.3 19.7 241 241 A P - 0 0 67 0, 0.0 2,-0.3 0, 0.0 -39,-0.1 -0.431 31.3-123.9 -69.5 144.9 -3.5 -22.5 22.9 242 242 A L - 0 0 5 -15,-0.3 2,-0.3 -2,-0.1 -11,-0.1 -0.723 28.6-167.5 -87.7 144.6 -0.1 -23.9 23.7 243 243 A T > - 0 0 51 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.804 35.8-108.0-127.6 162.9 0.2 -25.7 26.9 244 244 A Q H > S+ 0 0 98 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.861 118.0 58.9 -62.1 -35.1 3.2 -26.9 28.8 245 245 A D H > S+ 0 0 114 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.915 106.9 47.1 -61.4 -44.1 2.4 -30.5 27.8 246 246 A H H > S+ 0 0 60 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.853 108.9 54.8 -64.6 -36.0 2.7 -29.6 24.2 247 247 A V H < S+ 0 0 17 -4,-1.8 3,-0.4 1,-0.2 4,-0.3 0.909 107.3 50.8 -62.8 -40.7 5.9 -27.7 24.9 248 248 A D H >< S+ 0 0 97 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.922 104.8 57.1 -64.0 -39.1 7.3 -30.8 26.4 249 249 A I H 3< S+ 0 0 84 -4,-1.8 4,-0.3 1,-0.3 -1,-0.2 0.811 104.6 52.6 -61.5 -30.2 6.4 -32.9 23.4 250 250 A L T 3X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.4 3,-0.4 0.499 80.3 102.5 -83.6 -2.1 8.3 -30.6 21.2 251 251 A G H <> S+ 0 0 27 -3,-1.9 4,-2.9 -4,-0.3 -1,-0.2 0.842 76.4 49.8 -60.2 -41.9 11.5 -30.9 23.2 252 252 A P H > S+ 0 0 88 0, 0.0 4,-2.7 0, 0.0 -1,-0.3 0.918 112.7 48.9 -62.4 -41.8 13.4 -33.3 21.1 253 253 A L H > S+ 0 0 4 -3,-0.4 4,-1.7 -4,-0.3 6,-0.3 0.898 111.6 49.4 -64.3 -39.2 12.7 -31.2 18.0 254 254 A S H X>S+ 0 0 17 -4,-2.3 5,-2.4 1,-0.2 4,-0.9 0.932 112.7 48.1 -63.1 -43.4 13.8 -28.2 19.9 255 255 A A H <5S+ 0 0 74 -4,-2.9 3,-0.4 3,-0.2 -2,-0.2 0.902 107.3 54.2 -63.6 -43.1 16.9 -29.9 21.0 256 256 A Q H <5S+ 0 0 124 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.879 120.3 32.6 -62.6 -37.5 17.8 -31.2 17.6 257 257 A T H <5S- 0 0 30 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.497 104.1-127.0 -92.3 -6.9 17.6 -27.8 16.1 258 258 A G T <5 + 0 0 67 -4,-0.9 2,-0.6 -3,-0.4 -3,-0.2 0.887 65.9 137.8 57.9 37.7 18.8 -26.1 19.2 259 259 A I < - 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