==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-AUG-13 4MDS . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR A.D.MESECAR,V.GRUM-TOKARS . 303 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14513.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.7 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 22.4 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 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 17.8 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 1 1 0 1 0 0 0 2 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 0 169 0, 0.0 2,-0.1 0, 0.0 213,-0.1 0.000 360.0 360.0 360.0 165.9 25.7 21.1 -21.2 2 2 A G - 0 0 41 212,-0.1 2,-0.4 1,-0.1 280,-0.0 -0.098 360.0-129.4 103.3 156.0 22.3 22.2 -22.3 3 3 A F + 0 0 29 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.930 30.4 170.6-146.7 118.7 18.9 22.3 -20.7 4 4 A R - 0 0 195 -2,-0.4 2,-0.6 295,-0.0 295,-0.0 -0.918 46.1-101.5-126.3 150.1 15.8 20.8 -22.3 5 5 A K - 0 0 86 -2,-0.3 2,-0.4 122,-0.0 122,-0.1 -0.635 56.5-169.0 -66.3 115.8 12.2 20.0 -21.4 6 6 A M - 0 0 79 -2,-0.6 2,-0.2 120,-0.1 120,-0.1 -0.943 17.0-158.2-123.4 133.5 12.8 16.3 -21.0 7 7 A A - 0 0 27 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.634 31.9 -99.3-100.4 162.1 10.3 13.5 -20.6 8 8 A F - 0 0 12 142,-0.2 2,-0.1 -2,-0.2 -1,-0.1 -0.519 51.9 -89.1 -74.5 151.7 11.0 10.0 -19.1 9 9 A P - 0 0 103 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.438 40.0-149.1 -61.9 139.0 11.6 7.2 -21.6 10 10 A S >> + 0 0 19 1,-0.2 4,-2.6 2,-0.1 3,-1.0 0.468 65.8 101.5 -95.2 -1.9 8.2 5.9 -22.4 11 11 A G H 3> S+ 0 0 45 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.838 78.6 54.0 -54.0 -44.0 8.8 2.2 -23.1 12 12 A K H 34 S+ 0 0 83 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.818 115.5 42.6 -63.5 -29.0 7.8 0.7 -19.8 13 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-2.2 -4,-0.2 4,-0.4 0.853 106.0 60.5 -82.6 -40.1 4.4 2.5 -20.2 14 14 A E H >< S+ 0 0 89 -4,-2.6 3,-1.4 1,-0.3 -2,-0.2 0.887 98.7 60.8 -52.0 -39.1 4.0 1.7 -24.0 15 15 A G T 3< S+ 0 0 23 -4,-1.9 82,-0.3 1,-0.3 -1,-0.3 0.542 105.8 48.0 -67.2 -7.3 4.1 -2.0 -22.9 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.3 -5,-0.1 2,-0.4 0.414 84.3 109.6-110.5 -3.6 0.9 -1.4 -20.8 17 17 A M E < +A 30 0A 12 -3,-1.4 54,-0.3 -4,-0.4 2,-0.3 -0.630 39.5 167.8 -87.3 132.2 -1.3 0.5 -23.3 18 18 A V E -A 29 0A 1 11,-2.6 11,-2.4 -2,-0.4 2,-0.5 -0.846 34.8-112.4-131.9 167.6 -4.3 -1.2 -24.7 19 19 A Q E -AB 28 69A 34 50,-2.9 50,-2.3 -2,-0.3 2,-0.5 -0.894 26.7-164.1-102.0 131.8 -7.4 -0.3 -26.6 20 20 A V E -AB 27 68A 0 7,-3.0 7,-2.6 -2,-0.5 2,-0.4 -0.982 6.9-174.0-118.4 124.9 -10.8 -0.5 -24.9 21 21 A T E +AB 26 67A 16 46,-2.8 46,-2.7 -2,-0.5 2,-0.4 -0.961 13.0 176.2-119.2 135.2 -14.0 -0.5 -26.9 22 22 A C E > S-AB 25 66A 11 3,-2.6 3,-2.1 -2,-0.4 44,-0.1 -0.952 70.1 -50.5-133.6 109.8 -17.6 -0.3 -25.6 23 23 A G T 3 S- 0 0 66 42,-0.6 44,-0.1 -2,-0.4 20,-0.0 -0.401 124.2 -15.4 61.5-128.2 -20.1 -0.1 -28.5 24 24 A T T 3 S+ 0 0 152 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.449 118.7 94.2 -85.8 -0.9 -19.0 2.7 -30.8 25 25 A T E < +A 22 0A 47 -3,-2.1 -3,-2.6 17,-0.2 2,-0.4 -0.829 49.2 179.9 -99.5 128.2 -16.6 4.3 -28.4 26 26 A T E +A 21 0A 43 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.983 14.4 144.5-119.7 134.1 -12.9 3.4 -28.4 27 27 A L E -A 20 0A 5 -7,-2.6 -7,-3.0 -2,-0.4 2,-0.3 -0.814 44.6 -77.4-145.9-164.8 -10.4 4.8 -26.0 28 28 A N E -A 19 0A 0 117,-2.4 2,-0.3 -2,-0.2 -9,-0.2 -0.697 33.8-170.6-103.9 153.1 -7.2 3.7 -24.2 29 29 A G E -A 18 0A 0 -11,-2.4 -11,-2.6 -2,-0.3 2,-0.5 -0.910 22.5-123.9-134.5 165.8 -6.6 1.6 -21.1 30 30 A L E -AC 17 37A 0 7,-2.4 7,-2.5 -2,-0.3 2,-0.7 -0.953 21.5-155.2-114.0 119.4 -3.7 0.8 -18.9 31 31 A W E + C 0 36A 19 -15,-3.3 2,-0.4 -2,-0.5 5,-0.2 -0.858 21.9 164.0-105.3 108.9 -3.0 -3.0 -18.4 32 32 A L E > - C 0 35A 1 3,-2.6 3,-1.9 -2,-0.7 -2,-0.1 -0.994 65.4 -38.7-129.2 124.9 -1.2 -3.9 -15.2 33 33 A D T 3 S- 0 0 74 -2,-0.4 62,-2.4 62,-0.4 64,-0.1 -0.382 125.5 -25.9 52.8-131.7 -1.1 -7.4 -14.0 34 34 A D T 3 S+ 0 0 56 60,-0.3 57,-2.7 -3,-0.1 2,-0.4 0.059 121.4 88.6-100.0 29.7 -4.6 -8.8 -14.7 35 35 A T E < -CD 32 90A 16 -3,-1.9 -3,-2.6 55,-0.2 2,-0.5 -0.980 55.9-157.8-129.2 137.4 -6.4 -5.5 -14.7 36 36 A V E -CD 31 89A 0 53,-2.6 53,-2.9 -2,-0.4 2,-0.4 -0.967 14.6-159.1-108.7 124.9 -7.2 -2.8 -17.3 37 37 A Y E +CD 30 88A 10 -7,-2.5 -7,-2.4 -2,-0.5 51,-0.2 -0.883 23.4 150.6-101.5 135.5 -7.9 0.7 -16.0 38 38 A C E - D 0 87A 0 49,-1.8 49,-2.9 -2,-0.4 -9,-0.1 -0.981 52.0 -73.6-155.6 165.2 -9.8 3.2 -18.1 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.7 0, 0.0 47,-0.2 -0.360 38.0-134.6 -61.6 137.3 -12.1 6.2 -17.8 40 40 A R G > S+ 0 0 32 45,-2.4 3,-1.9 1,-0.3 4,-0.2 0.751 96.9 79.5 -67.2 -20.6 -15.6 5.1 -16.8 41 41 A H G > + 0 0 32 44,-0.3 3,-1.9 1,-0.3 -1,-0.3 0.644 69.4 86.7 -64.0 -8.4 -17.2 7.4 -19.4 42 42 A V G < S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.3 -17,-0.2 0.813 84.7 56.5 -57.2 -27.9 -16.3 4.6 -22.0 43 43 A I G < S+ 0 0 4 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.3 0.544 90.9 101.6 -81.6 -5.9 -19.6 3.0 -21.1 44 44 A C < - 0 0 11 -3,-1.9 2,-0.1 -4,-0.2 -22,-0.1 -0.587 61.6-143.7 -89.7 139.5 -21.7 6.1 -21.9 45 45 A T > - 0 0 75 -2,-0.3 4,-1.2 1,-0.1 -2,-0.0 -0.435 42.8-100.7 -73.2 167.8 -23.8 7.0 -25.0 46 46 A A T 4 S+ 0 0 87 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.903 128.3 51.4 -55.4 -41.3 -23.6 10.7 -26.0 47 47 A E T >4 S+ 0 0 153 1,-0.2 3,-1.5 2,-0.2 4,-0.5 0.875 102.4 58.4 -63.1 -40.5 -27.0 11.0 -24.3 48 48 A D G >4 S+ 0 0 41 1,-0.3 3,-0.9 2,-0.2 -1,-0.2 0.805 92.5 70.3 -59.1 -30.2 -25.7 9.4 -21.1 49 49 A M G 3< S+ 0 0 52 -4,-1.2 140,-2.9 -3,-0.4 -1,-0.3 0.714 88.6 63.6 -62.3 -22.0 -23.1 12.1 -20.8 50 50 A L G < S- 0 0 93 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.824 130.5 -5.5 -74.7 -33.3 -25.7 14.7 -19.9 51 51 A N S < S- 0 0 142 -3,-0.9 2,-0.2 -4,-0.5 -1,-0.2 -0.336 81.9-172.4-158.0 66.9 -26.8 13.0 -16.6 52 52 A P - 0 0 18 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.442 19.9-162.5 -75.7 130.9 -25.0 9.7 -16.1 53 53 A N > - 0 0 87 -2,-0.2 4,-3.0 1,-0.2 5,-0.2 -0.880 17.5-175.0 -98.9 92.0 -25.9 7.3 -13.3 54 54 A Y H > S+ 0 0 5 -2,-0.9 4,-2.7 1,-0.2 5,-0.2 0.867 76.1 54.6 -61.2 -39.2 -22.7 5.4 -13.7 55 55 A E H > S+ 0 0 118 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.910 115.1 40.3 -57.8 -45.5 -23.6 2.7 -11.1 56 56 A D H > S+ 0 0 64 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.878 114.2 52.6 -75.6 -38.1 -26.8 1.9 -12.9 57 57 A L H < S+ 0 0 17 -4,-3.0 3,-0.4 1,-0.2 4,-0.4 0.894 110.2 49.4 -63.3 -37.4 -25.2 2.2 -16.4 58 58 A L H >< S+ 0 0 15 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.850 101.6 61.6 -71.4 -37.1 -22.5 -0.3 -15.4 59 59 A I H 3< S+ 0 0 129 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.794 102.5 52.3 -61.4 -27.1 -24.9 -2.8 -14.0 60 60 A R T 3< S+ 0 0 158 -4,-0.9 -1,-0.3 -3,-0.4 2,-0.2 0.592 94.0 92.5 -86.3 -9.9 -26.5 -3.2 -17.4 61 61 A K < - 0 0 67 -3,-1.3 2,-0.3 -4,-0.4 19,-0.1 -0.572 64.3-149.8 -83.0 149.0 -23.1 -3.8 -19.0 62 62 A S > - 0 0 52 -2,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.760 29.6-112.4-109.4 157.2 -21.8 -7.4 -19.5 63 63 A N G > S+ 0 0 50 -2,-0.3 3,-1.4 1,-0.3 14,-0.3 0.893 123.2 58.6 -51.9 -36.1 -18.1 -8.6 -19.6 64 64 A H G 3 S+ 0 0 166 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.579 88.0 74.8 -70.5 -12.2 -18.9 -9.3 -23.2 65 65 A S G < S+ 0 0 40 -3,-2.0 -42,-0.6 -43,-0.1 2,-0.5 0.599 87.5 74.0 -71.8 -14.9 -19.8 -5.6 -23.7 66 66 A F E < -B 22 0A 9 -3,-1.4 2,-0.6 -4,-0.3 11,-0.4 -0.880 61.6-164.6-110.6 129.7 -16.0 -4.7 -23.6 67 67 A L E -B 21 0A 90 -46,-2.7 -46,-2.8 -2,-0.5 2,-0.5 -0.975 14.0-174.0-109.7 117.7 -13.6 -5.4 -26.4 68 68 A V E -BE 20 75A 1 7,-0.6 7,-2.8 -2,-0.6 2,-0.4 -0.964 2.2-175.2-117.4 127.5 -10.0 -5.1 -25.2 69 69 A Q E -BE 19 74A 74 -50,-2.3 -50,-2.9 -2,-0.5 2,-0.7 -0.987 15.7-165.5-126.6 126.5 -7.0 -5.3 -27.5 70 70 A A E > S- E 0 73A 17 3,-3.1 3,-2.2 -2,-0.4 2,-0.4 -0.940 77.7 -48.6-107.4 105.3 -3.3 -5.4 -26.6 71 71 A G T 3 S- 0 0 68 -2,-0.7 -52,-0.1 -54,-0.3 50,-0.0 -0.557 122.9 -27.6 65.5-120.4 -1.6 -4.7 -30.0 72 72 A N T 3 S+ 0 0 147 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.3 0.152 120.1 100.4-106.9 15.8 -3.4 -7.2 -32.2 73 73 A V E < -E 70 0A 84 -3,-2.2 -3,-3.1 2,-0.0 2,-0.4 -0.903 68.7-135.3-107.7 122.7 -4.1 -9.7 -29.4 74 74 A Q E -E 69 0A 120 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.629 13.8-155.1 -81.2 132.2 -7.6 -9.7 -27.9 75 75 A L E -E 68 0A 5 -7,-2.8 -7,-0.6 -2,-0.4 2,-0.3 -0.936 16.6-131.1-107.2 122.2 -7.8 -9.8 -24.1 76 76 A R - 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