==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-JUL-11 3SZN . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 306 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14661.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.1 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 . 68 22.2 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 . 26 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.1 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 . 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 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 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 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 0 161 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 177.0 22.7 6.1 -23.7 2 2 A G - 0 0 45 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.211 360.0-133.3 98.2 162.5 19.1 7.0 -24.7 3 3 A F + 0 0 28 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.817 28.4 166.8-159.7 116.5 15.9 7.0 -22.7 4 4 A R - 0 0 195 -2,-0.3 2,-0.8 295,-0.0 295,-0.0 -0.902 48.3 -97.7-129.2 153.7 12.7 5.5 -23.9 5 5 A K - 0 0 99 -2,-0.3 2,-0.5 122,-0.0 122,-0.1 -0.686 55.6-165.6 -70.3 111.0 9.3 4.5 -22.4 6 6 A M - 0 0 77 -2,-0.8 2,-0.2 120,-0.1 120,-0.1 -0.921 13.6-159.0-114.8 123.7 10.2 0.8 -22.2 7 7 A A - 0 0 26 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.508 30.8-100.4 -87.6 161.4 7.7 -2.0 -21.6 8 8 A F - 0 0 20 142,-0.3 -1,-0.1 -2,-0.2 2,-0.0 -0.510 52.0 -86.2 -72.5 149.3 8.6 -5.5 -20.2 9 9 A P - 0 0 102 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.417 40.9-150.0 -55.3 135.6 8.9 -8.3 -22.8 10 10 A S >> + 0 0 18 1,-0.2 4,-2.4 2,-0.1 3,-1.3 0.504 65.6 102.7 -95.6 -6.1 5.4 -9.6 -23.3 11 11 A G H 3> S+ 0 0 46 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.825 79.2 52.9 -48.4 -46.9 6.0 -13.2 -24.1 12 12 A K H 34 S+ 0 0 77 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.820 115.4 42.7 -63.6 -30.1 5.1 -14.7 -20.7 13 13 A V H X4 S+ 0 0 0 -3,-1.3 3,-2.3 -4,-0.2 4,-0.5 0.858 105.2 61.6 -81.4 -39.9 1.8 -12.8 -20.9 14 14 A E H >< S+ 0 0 90 -4,-2.4 3,-1.4 1,-0.3 -2,-0.2 0.879 97.8 59.9 -54.1 -39.1 1.0 -13.6 -24.5 15 15 A G T 3< S+ 0 0 22 -4,-1.7 82,-0.3 1,-0.3 -1,-0.3 0.504 104.7 51.7 -69.4 -2.3 1.0 -17.3 -23.6 16 16 A C T < S+ 0 0 1 -3,-2.3 15,-3.4 81,-0.1 2,-0.3 0.448 82.0 108.6-111.2 -5.3 -1.9 -16.6 -21.2 17 17 A M E < +A 30 0A 12 -3,-1.4 54,-0.3 -4,-0.5 2,-0.3 -0.608 39.2 162.8 -85.6 133.1 -4.3 -14.7 -23.4 18 18 A V E -A 29 0A 1 11,-2.3 11,-2.7 -2,-0.3 2,-0.4 -0.829 36.7-107.9-134.9 174.7 -7.6 -16.4 -24.5 19 19 A Q E -AB 28 69A 32 50,-2.5 50,-2.5 -2,-0.3 2,-0.4 -0.898 26.4-164.3-107.5 133.5 -11.0 -15.5 -25.9 20 20 A V E -AB 27 68A 0 7,-3.1 7,-2.4 -2,-0.4 2,-0.4 -0.988 6.9-173.7-122.1 128.0 -14.1 -15.6 -23.7 21 21 A T E +AB 26 67A 17 46,-2.8 46,-2.7 -2,-0.4 2,-0.4 -0.974 12.7 173.6-124.2 132.3 -17.6 -15.6 -25.2 22 22 A C E > S-AB 25 66A 7 3,-2.3 3,-2.2 -2,-0.4 2,-0.2 -0.979 72.0 -41.1-133.1 120.6 -21.0 -15.4 -23.5 23 23 A G T 3 S- 0 0 69 42,-0.6 20,-0.0 -2,-0.4 44,-0.0 -0.447 125.4 -24.5 59.8-124.2 -23.9 -15.0 -25.9 24 24 A T T 3 S+ 0 0 138 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.328 117.1 100.9 -98.8 4.4 -22.9 -12.5 -28.6 25 25 A T E < -A 22 0A 39 -3,-2.2 -3,-2.3 17,-0.2 2,-0.4 -0.820 47.2-179.8 -99.5 123.0 -20.2 -10.8 -26.4 26 26 A T E +A 21 0A 49 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.976 12.6 146.1-122.2 135.5 -16.6 -11.8 -26.9 27 27 A L E -A 20 0A 7 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.2 -0.865 46.1 -73.9-150.0-174.3 -13.6 -10.3 -25.0 28 28 A N E -A 19 0A 0 117,-2.5 2,-0.3 -2,-0.2 -9,-0.2 -0.628 37.5-168.5 -92.5 150.0 -10.2 -11.4 -23.7 29 29 A G E -A 18 0A 0 -11,-2.7 -11,-2.3 -2,-0.2 2,-0.5 -0.873 20.5-126.4-127.2 164.9 -9.4 -13.6 -20.7 30 30 A L E -AC 17 37A 0 7,-2.4 7,-2.6 -2,-0.3 2,-0.7 -0.960 21.0-156.0-116.7 117.9 -6.3 -14.5 -18.8 31 31 A W E + C 0 36A 20 -15,-3.4 2,-0.4 -2,-0.5 5,-0.2 -0.837 21.4 163.3-104.1 110.5 -5.5 -18.2 -18.5 32 32 A L E > - C 0 35A 0 3,-2.5 3,-2.5 -2,-0.7 -2,-0.1 -0.998 66.0 -39.5-129.7 125.8 -3.4 -19.2 -15.5 33 33 A D T 3 S- 0 0 71 -2,-0.4 62,-2.6 62,-0.4 64,-0.1 -0.348 125.4 -26.6 54.1-128.6 -3.2 -22.8 -14.3 34 34 A D T 3 S+ 0 0 63 60,-0.3 57,-2.5 -3,-0.1 2,-0.4 0.084 121.0 90.6-102.4 27.5 -6.7 -24.1 -14.7 35 35 A T E < -CD 32 90A 9 -3,-2.5 -3,-2.5 55,-0.2 2,-0.5 -0.951 55.2-158.0-123.5 141.4 -8.5 -20.7 -14.3 36 36 A V E -CD 31 89A 0 53,-2.6 53,-3.0 -2,-0.4 2,-0.4 -0.980 12.6-159.0-114.9 124.9 -9.6 -18.0 -16.8 37 37 A Y E +CD 30 88A 13 -7,-2.6 -7,-2.4 -2,-0.5 51,-0.2 -0.869 23.0 151.9-102.7 134.7 -10.1 -14.5 -15.5 38 38 A C E - D 0 87A 0 49,-1.8 49,-2.9 -2,-0.4 -9,-0.1 -0.979 50.7 -77.2-153.5 163.8 -12.2 -12.0 -17.4 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.6 0, 0.0 47,-0.3 -0.396 36.8-133.6 -62.3 136.8 -14.4 -8.9 -16.8 40 40 A R G > S+ 0 0 46 45,-2.5 3,-2.1 1,-0.3 46,-0.1 0.759 97.3 80.8 -66.3 -20.7 -17.8 -9.8 -15.4 41 41 A H G > + 0 0 28 44,-0.4 3,-1.7 1,-0.3 -1,-0.3 0.573 67.0 87.9 -64.4 -5.1 -19.4 -7.5 -18.0 42 42 A V G < S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.3 -17,-0.2 0.765 85.2 56.5 -58.0 -24.0 -19.0 -10.4 -20.5 43 43 A I G < S+ 0 0 7 -3,-2.1 2,-0.3 -4,-0.1 -1,-0.3 0.457 95.2 87.6 -89.7 -1.5 -22.4 -11.6 -19.2 44 44 A C < - 0 0 7 -3,-1.7 2,-0.2 -4,-0.1 -22,-0.1 -0.703 63.7-148.2 -99.4 148.0 -24.1 -8.3 -20.0 45 45 A T > - 0 0 51 -2,-0.3 4,-1.3 -22,-0.0 3,-0.0 -0.441 43.6 -88.4 -93.5-179.3 -25.8 -7.1 -23.2 46 46 A A T 4 S+ 0 0 87 1,-0.2 3,-0.4 2,-0.2 4,-0.2 0.940 129.2 42.5 -52.8 -51.3 -25.8 -3.5 -24.4 47 47 A E T >> S+ 0 0 136 1,-0.2 3,-0.8 2,-0.2 4,-0.6 0.717 105.8 62.1 -74.6 -23.8 -29.1 -2.7 -22.4 48 48 A D T 34 S+ 0 0 43 1,-0.2 3,-0.4 2,-0.1 -1,-0.2 0.878 88.1 76.6 -63.2 -35.6 -28.0 -4.6 -19.3 49 49 A M T 3< S+ 0 0 38 -4,-1.3 140,-2.8 -3,-0.4 -1,-0.2 0.625 86.0 58.9 -58.4 -20.4 -25.1 -2.2 -18.9 50 50 A L T <4 S+ 0 0 99 -3,-0.8 -1,-0.2 138,-0.2 139,-0.2 0.988 130.7 1.6 -67.9 -58.4 -27.2 0.7 -17.6 51 51 A N S < S+ 0 0 144 -4,-0.6 2,-0.2 -3,-0.4 -1,-0.2 -0.496 83.3 169.3-131.0 60.6 -28.5 -1.2 -14.5 52 52 A P - 0 0 17 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.543 24.4-157.5 -80.3 139.0 -27.0 -4.7 -14.4 53 53 A N > - 0 0 95 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.940 10.4-167.8-106.5 104.8 -27.4 -6.9 -11.4 54 54 A Y H > S+ 0 0 10 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.831 83.3 54.6 -67.5 -35.0 -24.5 -9.3 -11.8 55 55 A E H > S+ 0 0 143 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.932 113.5 43.4 -59.5 -45.5 -25.6 -11.8 -9.2 56 56 A D H > S+ 0 0 74 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.855 115.5 48.3 -70.0 -37.7 -29.0 -12.1 -11.0 57 57 A L H < S+ 0 0 26 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.894 113.8 47.1 -68.3 -39.0 -27.4 -12.2 -14.4 58 58 A L H >< S+ 0 0 17 -4,-2.6 3,-2.3 1,-0.2 -2,-0.2 0.857 101.1 61.2 -76.0 -37.4 -24.8 -14.9 -13.4 59 59 A I H 3< S+ 0 0 137 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.784 99.4 61.2 -61.1 -24.8 -27.2 -17.3 -11.6 60 60 A R T 3< S+ 0 0 175 -4,-0.7 2,-0.3 -3,-0.3 -1,-0.3 0.460 94.4 83.9 -78.1 -3.4 -29.0 -17.6 -15.0 61 61 A K < - 0 0 63 -3,-2.3 2,-0.2 -4,-0.0 -18,-0.0 -0.787 60.3-158.7-103.9 147.9 -25.8 -19.0 -16.6 62 62 A S > - 0 0 36 -2,-0.3 3,-0.8 1,-0.0 4,-0.3 -0.520 40.2 -98.1-103.0 179.4 -24.4 -22.5 -16.6 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.7 -2,-0.2 14,-0.2 0.899 125.4 55.3 -62.5 -39.7 -20.8 -23.6 -17.2 64 64 A H G 3 S+ 0 0 158 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.512 87.2 79.2 -79.3 -0.6 -21.6 -24.3 -20.9 65 65 A S G < S+ 0 0 36 -3,-0.8 -42,-0.6 -43,-0.1 2,-0.5 0.721 88.7 70.9 -66.3 -22.3 -22.9 -20.7 -21.2 66 66 A F E < -B 22 0A 4 -3,-1.7 2,-0.5 -4,-0.3 11,-0.4 -0.855 65.7-164.1-106.3 128.9 -19.2 -19.8 -21.5 67 67 A L E -B 21 0A 67 -46,-2.7 -46,-2.8 -2,-0.5 2,-0.5 -0.947 7.3-169.9-107.2 128.4 -17.0 -20.6 -24.5 68 68 A V E -BE 20 75A 0 7,-0.8 7,-3.0 -2,-0.5 2,-0.5 -0.987 1.0-168.9-119.2 127.5 -13.3 -20.2 -23.9 69 69 A Q E -BE 19 74A 78 -50,-2.5 -50,-2.5 -2,-0.5 2,-0.6 -0.972 8.7-171.7-121.6 120.9 -10.9 -20.4 -26.9 70 70 A A E > S- E 0 73A 14 3,-3.3 3,-2.7 -2,-0.5 2,-0.4 -0.947 71.5 -52.2-111.6 109.2 -7.1 -20.7 -26.5 71 71 A G T 3 S- 0 0 65 -2,-0.6 -52,-0.1 -54,-0.3 50,-0.0 -0.496 122.6 -25.3 57.7-117.0 -5.6 -20.3 -30.0 72 72 A N T 3 S+ 0 0 172 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.3 0.367 121.1 98.9-100.3 3.2 -7.6 -22.8 -32.0 73 73 A V E < -E 70 0A 93 -3,-2.7 -3,-3.3 2,-0.0 2,-0.5 -0.771 66.6-137.9-100.3 131.6 -8.4 -25.0 -29.0 74 74 A Q E -E 69 0A 124 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.744 14.9-152.0 -85.4 129.3 -11.7 -24.9 -27.1 75 75 A L E -E 68 0A 2 -7,-3.0 -7,-0.8 -2,-0.5 2,-0.4 -0.899 15.3-130.5-102.2 124.0 -11.4 -25.1 -23.4 76 76 A R - 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