==== 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 07-MAY-08 3D23 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN CORONAVIRUS; . AUTHOR Q.ZHAO,C.CHEN,S.LI,Y.ZOU . 1196 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 759 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 270 22.6 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 . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 28 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 . 103 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 139 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 198 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.8 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 0 3 2 2 4 6 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 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 . 12 0 12 8 8 8 0 4 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 4 2 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 0 B S 0 0 168 0, 0.0 3,-0.2 0, 0.0 214,-0.0 0.000 360.0 360.0 360.0 136.2 39.2 49.8 5.6 2 1 B S - 0 0 34 1,-0.2 3,-0.1 213,-0.0 213,-0.1 -0.106 360.0-126.0 119.1 -42.6 37.9 46.4 4.7 3 2 B G S S+ 0 0 56 1,-0.1 2,-0.5 212,-0.0 -1,-0.2 0.469 72.9 104.6 86.9 0.9 39.9 44.7 2.0 4 3 B I + 0 0 28 -3,-0.2 2,-0.2 294,-0.0 -1,-0.1 -0.961 37.4 157.9-127.5 127.3 37.1 43.9 -0.3 5 4 B V - 0 0 90 -2,-0.5 2,-1.3 -3,-0.1 292,-0.1 -0.787 53.3 -85.7-131.7 175.7 36.1 45.6 -3.5 6 5 B K - 0 0 84 -2,-0.2 2,-0.4 122,-0.1 122,-0.2 -0.760 55.7-167.1 -80.8 94.3 34.1 45.0 -6.7 7 6 B M - 0 0 90 -2,-1.3 2,-0.3 120,-0.1 120,-0.1 -0.738 7.5-158.1 -92.9 134.5 37.0 43.5 -8.6 8 7 B V - 0 0 51 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.714 25.9-108.5-102.3 151.1 36.7 43.0 -12.3 9 8 B S - 0 0 27 -2,-0.3 142,-0.1 142,-0.2 -1,-0.0 -0.594 51.1 -92.0 -71.4 144.0 38.7 40.5 -14.3 10 9 B P - 0 0 96 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.206 32.8-142.4 -57.8 154.8 41.4 42.3 -16.5 11 10 B T >> + 0 0 33 1,-0.2 4,-2.5 2,-0.1 3,-2.0 0.545 68.0 104.0-106.2 -4.3 40.1 43.1 -19.9 12 11 B S T 34 S+ 0 0 88 1,-0.3 -1,-0.2 2,-0.2 0, 0.0 0.763 83.6 48.5 -59.3 -30.8 43.1 42.6 -22.3 13 12 B K T 34 S+ 0 0 67 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.696 117.0 41.2 -78.2 -17.6 41.9 39.3 -23.7 14 13 B I T X4 S+ 0 0 0 -3,-2.0 3,-2.8 2,-0.1 4,-0.3 0.825 98.9 70.6 -98.1 -41.7 38.4 40.5 -24.5 15 14 B E G >< S+ 0 0 81 -4,-2.5 3,-2.3 1,-0.3 -2,-0.1 0.892 95.1 52.9 -47.0 -49.4 39.0 43.9 -25.8 16 15 B P G 3 S+ 0 0 38 0, 0.0 -1,-0.3 0, 0.0 82,-0.2 0.611 102.9 62.9 -69.7 -0.5 40.5 42.8 -29.1 17 16 B C G < S+ 0 0 0 -3,-2.8 15,-3.3 81,-0.1 2,-0.5 0.462 81.2 101.7 -91.1 -1.4 37.4 40.6 -29.6 18 17 B I E < +A 31 0A 10 -3,-2.3 54,-0.3 -4,-0.3 2,-0.3 -0.712 47.0 168.4 -94.8 130.3 35.0 43.6 -29.7 19 18 B V E -A 30 0A 0 11,-1.9 11,-2.2 -2,-0.5 2,-0.4 -0.801 33.4-115.5-127.1 167.3 33.8 44.8 -33.1 20 19 B S E -AB 29 70A 13 50,-2.6 50,-2.1 -2,-0.3 2,-0.4 -0.895 23.6-164.8-101.5 143.2 31.1 47.1 -34.5 21 20 B V E -AB 28 69A 0 7,-1.8 7,-1.9 -2,-0.4 2,-0.4 -0.994 8.5-171.7-127.3 130.8 28.3 45.6 -36.6 22 21 B T E +AB 27 68A 33 46,-2.5 46,-2.0 -2,-0.4 2,-0.3 -0.967 11.0 173.6-128.8 135.5 26.3 48.0 -38.7 23 22 B Y E > -AB 26 67A 30 3,-2.6 3,-2.0 -2,-0.4 2,-0.2 -0.954 65.5 -34.6-143.6 126.0 23.2 47.3 -40.6 24 23 B G T 3 S- 0 0 69 42,-0.5 22,-0.1 -2,-0.3 20,-0.1 -0.446 126.3 -26.4 62.4-125.2 21.2 50.0 -42.4 25 24 B S T 3 S+ 0 0 119 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.152 119.8 97.3-102.4 19.2 21.5 53.1 -40.2 26 25 B M E < -A 23 0A 39 -3,-2.0 -3,-2.6 17,-0.2 2,-0.4 -0.924 46.3-177.8-122.3 126.2 22.1 51.2 -37.0 27 26 B T E +A 22 0A 50 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.972 14.6 147.4-118.8 142.2 25.4 50.3 -35.2 28 27 B L E -A 21 0A 4 -7,-1.9 -7,-1.8 -2,-0.4 2,-0.2 -0.791 44.9 -75.2-148.7-165.1 25.9 48.2 -32.0 29 28 B N E -A 20 0A 0 117,-3.4 2,-0.3 -2,-0.2 -9,-0.2 -0.700 35.4-172.3-109.8 157.4 28.6 45.9 -30.6 30 29 B G E -A 19 0A 0 -11,-2.2 -11,-1.9 -2,-0.2 2,-0.5 -0.886 23.1-125.7-137.9 164.9 29.6 42.3 -31.4 31 30 B L E -AC 18 38A 0 7,-2.3 7,-2.8 -2,-0.3 2,-0.6 -0.979 23.3-155.9-117.2 122.4 31.9 39.7 -30.0 32 31 B W E + C 0 37A 2 -15,-3.3 2,-0.4 -2,-0.5 5,-0.2 -0.879 21.1 163.5-106.7 112.9 34.4 38.2 -32.6 33 32 B L E > - C 0 36A 0 3,-3.0 3,-3.3 -2,-0.6 -2,-0.1 -0.995 63.5 -35.8-137.3 139.3 35.8 34.8 -31.8 34 33 B D T 3 S- 0 0 51 -2,-0.4 62,-1.6 62,-0.3 64,-0.1 -0.277 126.3 -30.2 36.9-124.4 37.5 32.5 -34.3 35 34 B D T 3 S+ 0 0 41 60,-0.2 57,-2.8 -3,-0.1 2,-0.4 0.075 121.5 96.0-104.5 24.3 35.6 33.2 -37.5 36 35 B K E < -CD 33 91A 56 -3,-3.3 -3,-3.0 55,-0.2 2,-0.4 -0.910 51.7-164.8-110.0 140.6 32.3 34.0 -35.7 37 36 B V E -CD 32 90A 0 53,-2.1 53,-3.1 -2,-0.4 2,-0.4 -0.995 9.9-161.3-121.2 126.5 30.8 37.3 -34.7 38 37 B Y E +CD 31 89A 21 -7,-2.8 -7,-2.3 -2,-0.4 51,-0.2 -0.867 22.4 148.7-101.6 135.1 27.9 37.4 -32.2 39 38 B C E - D 0 88A 0 49,-1.7 49,-2.6 -2,-0.4 -9,-0.1 -0.974 51.3 -76.0-155.4 164.9 25.6 40.4 -31.8 40 39 B P E > - D 0 87A 0 0, 0.0 3,-0.9 0, 0.0 47,-0.3 -0.367 35.7-133.0 -64.0 148.5 22.0 41.2 -30.9 41 40 B R G > S+ 0 0 41 45,-2.1 3,-2.7 1,-0.2 46,-0.2 0.817 95.3 79.7 -74.9 -30.8 19.5 40.4 -33.6 42 41 B H G > + 0 0 20 44,-0.4 3,-1.6 1,-0.3 -1,-0.2 0.516 67.6 92.5 -55.2 1.6 17.7 43.8 -33.3 43 42 B V G < S+ 0 0 0 -3,-0.9 -1,-0.3 1,-0.3 -17,-0.2 0.780 79.7 58.4 -62.4 -21.1 20.5 45.0 -35.3 44 43 B I G < S+ 0 0 8 -3,-2.7 -1,-0.3 -20,-0.1 2,-0.2 0.229 87.2 99.5 -98.0 12.7 18.3 44.3 -38.3 45 44 B C < - 0 0 7 -3,-1.6 2,-0.4 -4,-0.1 -19,-0.1 -0.538 60.2-151.0 -78.1 158.2 15.5 46.6 -37.1 46 45 B S - 0 0 67 -2,-0.2 2,-2.0 -22,-0.1 3,-0.1 -0.971 43.2-101.3-128.1 130.4 14.9 50.2 -38.4 47 46 B S S S+ 0 0 100 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 0.128 116.1 71.4 -56.3 15.5 13.3 52.1 -35.5 48 47 B S S S+ 0 0 117 -2,-2.0 -1,-0.3 3,-0.0 3,-0.1 -0.161 102.0 53.0-105.2 32.0 9.6 52.1 -36.6 49 48 B N S > S+ 0 0 41 -3,-0.1 3,-2.1 4,-0.1 -2,-0.2 0.577 76.9 100.8-111.6 -69.2 9.9 48.3 -35.7 50 49 B M T 3 S+ 0 0 46 1,-0.3 139,-0.1 2,-0.1 138,-0.0 0.056 74.7 54.7 -30.8 114.8 11.2 48.5 -32.1 51 50 B N T 3 S+ 0 0 99 137,-0.2 -1,-0.3 -3,-0.1 -4,-0.0 -0.482 131.6 1.4 137.9 -58.1 8.0 47.9 -30.1 52 51 B E S < S- 0 0 114 -3,-2.1 -2,-0.1 137,-0.1 2,-0.1 -0.362 77.3-169.6-152.8 77.4 7.1 44.7 -31.7 53 52 B P - 0 0 16 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.403 18.9-148.2 -69.7 137.0 9.5 43.4 -34.4 54 53 B D > - 0 0 99 1,-0.2 4,-1.5 -2,-0.1 5,-0.1 -0.886 23.2-175.2 -96.1 93.2 8.5 40.5 -36.6 55 54 B Y H > S+ 0 0 17 -2,-0.9 4,-3.0 2,-0.2 -1,-0.2 0.845 72.1 59.8 -69.6 -36.4 12.1 39.3 -36.9 56 55 B S H > S+ 0 0 50 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.941 109.7 44.9 -58.5 -45.0 11.5 36.4 -39.4 57 56 B A H > S+ 0 0 23 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.823 111.5 53.4 -63.2 -36.7 10.2 39.0 -42.0 58 57 B L H >X S+ 0 0 11 -4,-1.5 3,-1.1 1,-0.2 4,-0.5 0.932 103.2 57.8 -63.1 -44.1 13.0 41.3 -41.1 59 58 B L H >< S+ 0 0 9 -4,-3.0 3,-1.5 1,-0.2 -2,-0.2 0.847 97.2 61.9 -51.8 -45.0 15.4 38.5 -41.8 60 59 B C H 3< S+ 0 0 58 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.783 101.7 51.1 -51.1 -37.7 14.0 38.1 -45.4 61 60 B R H << S+ 0 0 166 -3,-1.1 2,-0.4 -4,-0.8 -1,-0.3 0.559 90.3 102.8 -81.2 -9.2 15.1 41.7 -46.3 62 61 B V << + 0 0 5 -3,-1.5 2,-0.3 -4,-0.5 -18,-0.0 -0.607 49.1 176.4 -74.8 126.6 18.6 40.9 -45.0 63 62 B T > - 0 0 82 -2,-0.4 3,-0.7 1,-0.0 4,-0.1 -0.788 38.5 -99.4-120.8 178.8 21.1 40.2 -47.7 64 63 B L G > S+ 0 0 37 -2,-0.3 3,-1.3 1,-0.2 14,-0.2 0.879 113.1 44.5 -71.6 -51.7 24.8 39.5 -47.4 65 64 B G G 3 S+ 0 0 73 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.395 90.6 92.7 -81.3 10.2 26.8 42.7 -48.1 66 65 B D G < S+ 0 0 60 -3,-0.7 -42,-0.5 -43,-0.1 2,-0.5 0.628 72.2 80.3 -68.7 -18.1 24.3 44.5 -45.9 67 66 B F E < -B 23 0A 10 -3,-1.3 2,-0.5 -44,-0.1 11,-0.3 -0.834 57.5-171.3 -97.9 129.3 26.5 44.0 -42.9 68 67 B T E -B 22 0A 62 -46,-2.0 -46,-2.5 -2,-0.5 2,-0.5 -0.988 9.9-176.8-110.3 123.6 29.6 46.2 -42.1 69 68 B I E -BE 21 76A 0 7,-0.6 7,-3.2 -2,-0.5 2,-0.5 -0.982 5.1-165.3-124.5 117.9 31.7 44.7 -39.3 70 69 B M E -BE 20 75A 51 -50,-2.1 -50,-2.6 -2,-0.5 2,-0.6 -0.911 20.0-173.5-110.7 131.7 34.7 46.7 -38.1 71 70 B S E > S- E 0 74A 30 3,-2.6 3,-2.3 -2,-0.5 2,-0.3 -0.961 80.7 -53.6-110.5 103.7 37.6 45.6 -35.9 72 71 B G T 3 S- 0 0 69 -2,-0.6 -52,-0.1 -54,-0.3 50,-0.0 -0.491 122.1 -23.9 57.7-119.1 39.3 49.0 -35.4 73 72 B R T 3 S+ 0 0 147 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.500 116.3 103.9 -99.1 -5.1 39.8 50.1 -39.0 74 73 B M E < -E 71 0A 47 -3,-2.3 -3,-2.6 968,-0.0 2,-0.5 -0.684 62.9-143.5 -88.3 122.9 39.6 46.6 -40.6 75 74 B S E -E 70 0A 37 -2,-0.5 968,-0.6 -5,-0.2 2,-0.3 -0.716 13.1-147.4 -89.8 122.7 36.4 45.7 -42.4 76 75 B L E -E 69 0A 3 -7,-3.2 2,-0.6 -2,-0.5 -7,-0.6 -0.703 9.3-132.6 -91.0 142.4 35.4 42.0 -42.0 77 76 B T - 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0 0 21 -41,-2.2 -39,-0.1 -2,-0.3 -6,-0.0 -0.564 44.0 -86.1 -87.3 151.4 16.8 33.1 -1.8 242 241 B Q - 0 0 87 -2,-0.2 2,-0.4 1,-0.1 -39,-0.3 -0.294 40.2-125.0 -47.6 127.0 17.2 29.5 -0.7 243 242 B V - 0 0 11 -15,-0.2 2,-0.2 -41,-0.1 -11,-0.1 -0.707 34.0-173.1 -71.9 128.8 20.5 28.8 1.0 244 243 B K - 0 0 169 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.698 35.5 -77.7-109.8 172.4 22.2 25.9 -0.9 245 244 B A - 0 0 105 -2,-0.2 2,-0.3 4,-0.0 -1,-0.1 -0.282 50.8-179.6 -64.4 159.2 25.4 24.0 0.1 246 245 B D > - 0 0 42 1,-0.1 4,-1.9 -3,-0.1 5,-0.1 -0.812 28.7-153.4-168.7 118.1 28.6 25.9 -0.6 247 246 B L H > S+ 0 0 149 -2,-0.3 4,-1.5 2,-0.2 5,-0.1 0.789 96.8 55.6 -70.6 -25.6 32.2 24.8 -0.0 248 247 B V H >> S+ 0 0 35 2,-0.2 4,-3.0 1,-0.2 3,-0.5 0.974 107.4 47.8 -72.6 -52.3 33.5 28.4 0.2 249 248 B L H 3> S+ 0 0 3 1,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.930 111.1 54.1 -48.8 -44.1 31.1 29.4 3.0 250 249 B D H 3X S+ 0 0 82 -4,-1.9 4,-2.1 1,-0.2 -1,-0.3 0.865 108.4 48.3 -56.5 -38.1 32.2 26.1 4.7 251 250 B A H - 0 0 36 -2,-0.5 4,-1.7 1,-0.1 5,-0.2 -0.367 15.3-118.1 -91.2 157.0 28.9 28.5 11.7 260 259 B I H > S+ 0 0 24 1,-0.2 4,-1.9 2,-0.2 3,-0.4 0.933 117.0 51.2 -58.7 -41.9 26.5 29.0 8.8 261 260 B E H > S+ 0 0 71 1,-0.3 4,-1.9 2,-0.2 -35,-1.5 0.886 101.7 60.7 -70.6 -28.5 23.6 28.4 11.1 262 261 B T H > S+ 0 0 23 -37,-0.2 4,-1.5 1,-0.2 -40,-0.3 0.919 110.4 42.3 -54.4 -41.0 24.8 31.0 13.5 263 262 B L H X S+ 0 0 0 -4,-1.7 4,-2.6 -3,-0.4 -2,-0.2 0.745 104.7 61.9 -83.9 -24.8 24.6 33.6 10.6 264 263 B L H X S+ 0 0 0 -4,-1.9 4,-2.2 -38,-0.2 -1,-0.2 0.953 107.8 45.5 -57.9 -46.4 21.3 32.4 9.4 265 264 B A H X S+ 0 0 5 -4,-1.9 4,-2.2 1,-0.2 5,-0.2 0.947 111.1 54.2 -61.1 -44.0 19.8 33.3 12.8 266 265 B A H X S+ 0 0 0 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.883 105.2 52.3 -59.7 -41.9 21.7 36.6 12.6 267 266 B I H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.937 106.4 53.5 -58.5 -50.2 20.1 37.4 9.2 268 267 B K H X S+ 0 0 69 -4,-2.2 4,-1.0 1,-0.2 3,-0.3 0.933 112.8 44.1 -47.2 -52.9 16.6 36.8 10.6 269 268 B R H < S+ 0 0 66 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.817 112.4 53.3 -61.0 -33.2 17.3 39.3 13.4 270 269 B L H >< S+ 0 0 6 -4,-1.9 3,-1.2 -5,-0.2 -1,-0.2 0.738 97.1 64.9 -80.1 -27.5 18.9 41.7 11.0 271 270 B Y H 3< S+ 0 0 106 -4,-2.2 -1,-0.2 -3,-0.3 -2,-0.2 0.878 96.5 57.3 -52.3 -45.7 15.8 41.6 8.7 272 271 B M T 3< S- 0 0 168 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.248 130.1 -57.0 -76.3 12.3 13.8 43.3 11.5 273 272 B G < - 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