==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JAN-09 3FZD . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.BARRILA,S.GABELLI,U.BACHA,L.M.AMZEL,E.FREIRE . 296 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 206 69.6 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 . 71 24.0 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 2.4 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 . 39 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 17.6 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 . 3 0 3 1 1 4 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 3 A F 0 0 71 0, 0.0 2,-0.3 0, 0.0 206,-0.0 0.000 360.0 360.0 360.0 131.4 50.6 12.6 31.4 2 4 A R - 0 0 201 2,-0.0 2,-0.6 0, 0.0 276,-0.0 -0.970 360.0-108.5-140.6 153.2 51.5 16.0 33.1 3 5 A K - 0 0 79 -2,-0.3 2,-0.4 122,-0.1 122,-0.1 -0.695 48.0-177.3 -78.1 116.4 54.4 18.0 34.3 4 6 A M - 0 0 93 -2,-0.6 2,-0.2 120,-0.1 120,-0.1 -0.961 18.5-145.4-127.9 142.5 54.2 17.9 38.0 5 7 A A - 0 0 29 -2,-0.4 120,-0.1 1,-0.1 3,-0.1 -0.445 34.7 -92.3 -89.3 165.1 56.2 19.5 40.8 6 8 A F - 0 0 26 140,-0.3 -1,-0.1 -2,-0.2 106,-0.1 -0.497 57.1 -87.4 -68.4 147.8 57.0 18.0 44.2 7 9 A P - 0 0 107 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.415 40.2-148.3 -56.1 137.4 54.5 18.9 46.9 8 10 A S >> + 0 0 16 1,-0.2 4,-2.4 2,-0.1 3,-1.3 0.446 63.6 107.9 -96.3 -1.6 55.7 22.3 48.3 9 11 A G H 3> S+ 0 0 49 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.835 79.3 49.3 -43.5 -51.3 54.6 22.1 52.0 10 12 A K H 34 S+ 0 0 98 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.765 115.0 44.9 -64.9 -27.9 58.1 21.6 53.6 11 13 A V H X> S+ 0 0 0 -3,-1.3 3,-1.8 2,-0.2 4,-0.5 0.824 103.9 63.2 -86.3 -34.3 59.5 24.5 51.6 12 14 A E H >< S+ 0 0 93 -4,-2.4 3,-1.2 1,-0.3 -2,-0.2 0.876 96.7 59.1 -54.5 -41.4 56.6 26.8 52.3 13 15 A G T 3< S+ 0 0 22 -4,-1.5 -1,-0.3 1,-0.2 82,-0.3 0.571 106.8 48.4 -66.1 -8.5 57.4 26.7 56.0 14 16 A C T <4 S+ 0 0 0 -3,-1.8 15,-3.6 14,-0.0 2,-0.4 0.489 85.4 108.4-107.3 -8.5 60.9 28.1 55.2 15 17 A M E << +A 28 0A 12 -3,-1.2 54,-0.5 -4,-0.5 2,-0.3 -0.592 40.7 167.6 -84.3 126.1 59.8 31.0 53.0 16 18 A V E -A 27 0A 1 11,-2.2 11,-2.9 -2,-0.4 2,-0.6 -0.866 35.3-116.6-128.0 163.4 60.1 34.5 54.5 17 19 A Q E -AB 26 67A 24 50,-2.3 50,-2.9 -2,-0.3 2,-0.6 -0.930 25.6-163.5-103.6 120.8 60.0 38.1 53.1 18 20 A V E -AB 25 66A 0 7,-3.4 7,-2.6 -2,-0.6 2,-0.4 -0.934 7.3-169.7-105.5 119.8 63.2 40.0 53.3 19 21 A T E +AB 24 65A 35 46,-2.4 46,-2.8 -2,-0.6 2,-0.3 -0.919 14.3 166.9-111.7 133.4 62.9 43.8 52.9 20 22 A C E > -A 23 0A 4 3,-2.8 3,-1.6 -2,-0.4 2,-0.4 -0.918 69.5 -39.3-144.7 118.2 65.8 46.2 52.5 21 23 A G T 3 S- 0 0 66 42,-0.4 20,-0.1 -2,-0.3 22,-0.1 -0.545 123.6 -28.7 65.1-122.2 65.0 49.8 51.3 22 24 A T T 3 S+ 0 0 141 -2,-0.4 2,-0.6 18,-0.1 -1,-0.3 0.497 118.1 100.9 -99.7 -10.9 62.3 49.5 48.7 23 25 A T E < +A 20 0A 35 -3,-1.6 -3,-2.8 17,-0.3 2,-0.5 -0.685 47.7 178.3 -80.1 117.2 63.4 46.0 47.6 24 26 A T E +A 19 0A 62 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.989 13.9 150.2-118.2 128.1 61.3 43.2 49.0 25 27 A L E -A 18 0A 13 -7,-2.6 -7,-3.4 -2,-0.5 2,-0.3 -0.879 43.0 -78.9-146.3-179.3 62.1 39.6 48.1 26 28 A A E -A 17 0A 5 115,-3.1 2,-0.3 -2,-0.3 -9,-0.2 -0.618 37.4-173.2 -92.5 141.2 62.0 36.0 49.3 27 29 A G E -A 16 0A 0 -11,-2.9 -11,-2.2 -2,-0.3 2,-0.5 -0.819 23.8-123.5-123.0 166.8 64.3 34.3 51.7 28 30 A L E -AC 15 35A 0 7,-2.4 7,-2.3 -2,-0.3 2,-0.8 -0.968 20.1-158.4-114.5 115.8 64.8 30.8 53.1 29 31 A W E + C 0 34A 22 -15,-3.6 2,-0.4 -2,-0.5 5,-0.2 -0.860 20.6 166.0 -97.9 105.4 64.7 30.5 56.9 30 32 A L E > - C 0 33A 1 3,-2.6 3,-2.4 -2,-0.8 -2,-0.1 -0.995 65.0 -39.7-124.0 129.5 66.5 27.4 58.0 31 33 A D T 3 S- 0 0 75 -2,-0.4 62,-3.3 62,-0.4 64,-0.1 -0.358 126.0 -26.0 48.1-123.6 67.3 27.0 61.7 32 34 A D T 3 S+ 0 0 64 60,-0.3 57,-2.5 -3,-0.1 2,-0.4 0.073 121.2 89.6-105.2 25.8 68.4 30.5 62.8 33 35 A T E < -CD 30 88A 6 -3,-2.4 -3,-2.6 55,-0.2 2,-0.5 -0.967 55.2-158.0-126.9 137.5 69.6 31.7 59.3 34 36 A V E -CD 29 87A 0 53,-3.0 53,-2.9 -2,-0.4 2,-0.4 -0.956 11.5-162.1-112.6 128.9 67.8 33.5 56.5 35 37 A Y E +CD 28 86A 18 -7,-2.3 -7,-2.4 -2,-0.5 51,-0.2 -0.928 21.9 147.6-111.3 134.7 69.2 33.3 53.0 36 38 A C E - D 0 85A 0 49,-1.5 49,-3.4 -2,-0.4 2,-0.2 -0.951 56.0 -70.9-151.0 166.5 68.3 35.6 50.2 37 39 A P E > - D 0 84A 7 0, 0.0 3,-1.7 0, 0.0 47,-0.2 -0.473 41.0-132.1 -62.5 134.6 70.0 37.2 47.1 38 40 A R G > S+ 0 0 39 45,-2.0 3,-1.8 1,-0.3 4,-0.1 0.703 98.0 79.1 -62.4 -21.5 72.6 39.8 48.2 39 41 A H G > + 0 0 31 44,-0.3 3,-1.3 1,-0.3 -1,-0.3 0.491 65.4 90.7 -70.5 -0.5 71.2 42.3 45.7 40 42 A V G < S+ 0 0 0 -3,-1.7 -17,-0.3 1,-0.2 -1,-0.3 0.773 84.8 55.8 -57.1 -26.3 68.3 43.0 48.2 41 43 A I G < S+ 0 0 6 -3,-1.8 2,-0.4 -4,-0.1 -1,-0.2 0.549 93.8 91.9 -83.6 -9.3 70.8 45.7 49.5 42 44 A C S < S- 0 0 5 -3,-1.3 2,-0.2 -4,-0.1 -22,-0.1 -0.725 71.6-136.3 -93.0 133.5 71.0 47.3 46.0 43 45 A T >> - 0 0 71 -2,-0.4 2,-4.1 1,-0.1 3,-2.0 -0.566 44.7 -97.7 -70.5 150.3 68.9 50.1 44.7 44 46 A A T 34 S+ 0 0 105 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 -0.115 127.7 51.3 -66.2 48.5 67.8 49.3 41.1 45 47 A E T >4 S+ 0 0 145 -2,-4.1 3,-0.6 0, 0.0 4,-0.3 0.322 94.9 62.1-160.0 -35.3 70.7 51.6 40.2 46 48 A D G X4 S+ 0 0 44 -3,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.729 90.2 79.3 -63.9 -26.2 73.6 50.1 42.3 47 49 A M G 3< S+ 0 0 25 -4,-1.2 138,-3.3 1,-0.3 -1,-0.2 0.720 76.1 69.8 -60.2 -27.9 72.9 47.1 40.1 48 50 A L G < S- 0 0 120 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.915 128.5 -7.0 -54.8 -48.0 74.8 48.5 37.1 49 51 A N S < S- 0 0 108 -3,-1.0 2,-0.4 -4,-0.3 -1,-0.2 -0.532 84.3-170.8-153.7 71.8 78.2 48.2 38.9 50 52 A P - 0 0 20 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.550 19.9-160.7 -83.5 126.4 77.7 47.0 42.5 51 53 A N > - 0 0 77 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 -0.884 16.8-173.7 -95.7 100.2 80.5 46.9 45.1 52 54 A Y H > S+ 0 0 10 -2,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.851 77.6 53.1 -70.4 -38.9 78.8 44.5 47.4 53 55 A E H > S+ 0 0 115 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.930 113.7 45.4 -59.2 -47.7 81.3 44.7 50.2 54 56 A D H > S+ 0 0 90 1,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.898 113.7 48.1 -61.4 -45.7 81.1 48.5 50.2 55 57 A L H < S+ 0 0 25 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.825 109.5 53.9 -67.2 -33.1 77.2 48.5 50.1 56 58 A L H >< S+ 0 0 22 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.832 99.3 60.0 -72.3 -34.0 77.0 46.0 52.9 57 59 A I H 3< S+ 0 0 135 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.855 101.3 56.6 -60.4 -35.2 79.1 48.0 55.3 58 60 A R T 3< S+ 0 0 202 -4,-0.9 2,-0.3 -3,-0.1 -1,-0.3 0.668 98.3 81.1 -69.4 -19.3 76.5 50.8 55.0 59 61 A K < - 0 0 59 -3,-1.1 2,-0.2 -4,-0.3 19,-0.1 -0.652 60.3-170.7 -90.4 145.6 73.8 48.3 56.1 60 62 A S > - 0 0 40 -2,-0.3 3,-1.6 17,-0.0 4,-0.2 -0.685 44.4 -91.8-117.5 179.8 73.1 47.4 59.7 61 63 A N G > S+ 0 0 55 1,-0.3 3,-1.3 -2,-0.2 14,-0.2 0.862 125.3 58.6 -59.0 -36.5 70.9 44.6 61.2 62 64 A H G 3 S+ 0 0 159 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.474 87.9 75.5 -73.4 -2.5 68.0 47.1 61.4 63 65 A S G < S+ 0 0 32 -3,-1.6 2,-0.5 1,-0.1 -42,-0.4 0.579 87.2 75.0 -81.1 -9.4 68.2 47.6 57.6 64 66 A F < - 0 0 7 -3,-1.3 2,-0.8 -4,-0.2 11,-0.3 -0.915 60.7-165.7-117.4 117.3 66.5 44.3 57.1 65 67 A L E -B 19 0A 70 -46,-2.8 -46,-2.4 -2,-0.5 2,-0.6 -0.879 14.0-171.8-102.0 105.6 62.8 43.6 57.7 66 68 A V E -BE 18 73A 0 -2,-0.8 7,-2.9 7,-0.7 2,-0.5 -0.877 1.1-172.2-104.3 119.7 62.4 39.8 57.8 67 69 A Q E -BE 17 72A 64 -50,-2.9 -50,-2.3 -2,-0.6 2,-0.8 -0.918 12.9-165.6-122.1 109.6 58.8 38.5 57.9 68 70 A A E > S- E 0 71A 14 3,-2.7 3,-2.5 -2,-0.5 2,-0.5 -0.818 73.0 -57.4 -91.2 107.0 57.9 34.9 58.4 69 71 A G T 3 S- 0 0 56 -2,-0.8 -52,-0.1 -54,-0.5 -56,-0.0 -0.448 123.8 -21.0 54.2-106.9 54.2 34.7 57.4 70 72 A N T 3 S+ 0 0 163 -2,-0.5 2,-0.5 2,-0.0 -1,-0.3 -0.082 119.8 95.3-120.5 33.4 53.0 37.4 59.8 71 73 A V E < -E 68 0A 94 -3,-2.5 -3,-2.7 2,-0.0 2,-0.6 -0.992 67.2-139.5-117.1 128.0 55.8 37.3 62.3 72 74 A Q E -E 67 0A 124 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.3 -0.795 20.4-145.1 -82.9 120.2 58.6 39.9 62.0 73 75 A L E -E 66 0A 8 -7,-2.9 -7,-0.7 -2,-0.6 2,-0.6 -0.655 12.9-123.5 -84.3 141.1 61.8 38.1 62.9 74 76 A R - 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0 0 70 -41,-2.3 2,-0.1 -2,-0.3 -1,-0.1 -0.474 44.6-104.5 -69.9 142.4 72.7 17.7 23.1 237 241 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.450 34.5-120.8 -64.6 141.0 75.0 14.9 22.0 238 242 A L - 0 0 3 -15,-0.3 2,-0.2 -2,-0.1 -11,-0.1 -0.743 29.5-166.1 -83.1 131.7 74.0 11.4 23.4 239 243 A T > - 0 0 62 -2,-0.4 4,-1.5 1,-0.1 3,-0.2 -0.669 36.5-107.8-107.9 167.1 76.7 9.7 25.5 240 244 A Q H > S+ 0 0 101 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.835 120.9 61.6 -62.4 -33.8 76.8 6.0 26.6 241 245 A D H > S+ 0 0 115 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.922 102.4 50.3 -54.3 -46.8 76.0 7.3 30.1 242 246 A H H > S+ 0 0 50 1,-0.2 4,-1.5 -3,-0.2 -2,-0.2 0.876 110.2 50.2 -61.4 -39.7 72.7 8.6 28.7 243 247 A V H < S+ 0 0 19 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.891 110.2 48.6 -64.2 -44.4 71.9 5.2 27.1 244 248 A D H >< S+ 0 0 101 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.849 108.0 55.8 -66.5 -36.1 72.6 3.3 30.3 245 249 A I H 3< S+ 0 0 59 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.885 104.8 52.5 -60.7 -41.1 70.4 5.7 32.2 246 250 A L T 3X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 3,-0.3 0.442 82.1 103.1 -77.4 -0.2 67.5 4.9 29.8 247 251 A G H <> S+ 0 0 30 -3,-1.0 4,-2.1 1,-0.2 3,-0.4 0.908 76.3 48.0 -46.4 -62.5 68.0 1.2 30.5 248 252 A P H > S+ 0 0 84 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.825 114.2 47.5 -51.7 -38.9 65.0 0.6 32.8 249 253 A L H > S+ 0 0 6 -3,-0.3 4,-1.6 -4,-0.3 6,-0.3 0.809 110.0 53.1 -73.0 -32.7 62.6 2.4 30.4 250 254 A S H X>S+ 0 0 23 -4,-2.0 4,-1.9 -3,-0.4 5,-0.6 0.858 111.6 45.7 -68.4 -38.1 64.0 0.4 27.5 251 255 A A H <5S+ 0 0 82 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.885 110.7 53.7 -71.5 -41.8 63.3 -2.8 29.4 252 256 A Q H <5S+ 0 0 129 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.864 120.8 30.7 -58.6 -40.7 59.8 -1.7 30.4 253 257 A T H <5S- 0 0 33 -4,-1.6 -2,-0.2 2,-0.2 -1,-0.2 0.701 99.9-127.4 -95.4 -24.4 58.8 -0.9 26.8 254 258 A G T <5 + 0 0 63 -4,-1.9 2,-0.6 1,-0.3 -3,-0.2 0.577 69.9 126.6 82.9 11.5 60.8 -3.5 25.0 255 259 A I < - 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