==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-SEP-11 3TNS . COMPND 2 MOLECULE: SARS CORONAVIRUS MAIN PROTEASE; . 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) . 14778.0 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 . 27 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.5 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 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 0 164 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0-161.5 22.7 5.7 -23.5 2 2 A G - 0 0 45 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.334 360.0-121.1 105.2 167.4 19.3 7.1 -24.6 3 3 A F + 0 0 31 -2,-0.1 2,-0.4 279,-0.1 -1,-0.1 -0.891 33.3 166.6-151.2 120.6 16.0 7.1 -22.7 4 4 A R - 0 0 196 -2,-0.3 2,-0.9 2,-0.0 295,-0.0 -0.959 48.1-101.1-132.5 145.6 12.8 5.5 -23.9 5 5 A K - 0 0 98 -2,-0.4 2,-0.5 122,-0.0 122,-0.1 -0.617 54.0-163.2 -58.8 106.6 9.4 4.5 -22.5 6 6 A M - 0 0 78 -2,-0.9 2,-0.2 120,-0.1 120,-0.1 -0.880 12.5-158.3-110.6 125.8 10.3 0.9 -22.2 7 7 A A - 0 0 26 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.586 30.9-101.0 -89.1 157.8 7.8 -2.0 -21.7 8 8 A F - 0 0 18 142,-0.3 -1,-0.1 -2,-0.2 2,-0.1 -0.465 51.3 -87.2 -70.1 148.9 8.6 -5.4 -20.2 9 9 A P - 0 0 100 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.433 41.8-151.3 -58.1 133.9 9.1 -8.2 -22.8 10 10 A S >> + 0 0 17 1,-0.2 4,-2.5 2,-0.1 3,-0.9 0.465 64.4 101.8 -97.6 -6.1 5.5 -9.5 -23.3 11 11 A G H 3> S+ 0 0 47 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.821 80.0 53.4 -50.4 -43.6 6.1 -13.3 -24.2 12 12 A K H 34 S+ 0 0 80 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.850 115.3 43.3 -64.1 -30.9 5.2 -14.7 -20.8 13 13 A V H X4 S+ 0 0 0 -3,-0.9 3,-2.2 -4,-0.2 4,-0.4 0.884 104.9 61.9 -80.0 -39.4 1.9 -12.8 -20.9 14 14 A E H >< S+ 0 0 89 -4,-2.5 3,-1.5 1,-0.3 -2,-0.2 0.869 98.0 58.8 -50.6 -44.2 1.2 -13.6 -24.6 15 15 A G T 3< S+ 0 0 25 -4,-1.6 82,-0.3 1,-0.2 -1,-0.3 0.491 104.3 53.7 -66.1 -3.5 1.0 -17.4 -23.7 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.4 81,-0.1 2,-0.4 0.416 82.1 107.2-109.8 -3.6 -1.8 -16.6 -21.2 17 17 A M E < +A 30 0A 12 -3,-1.5 2,-0.2 -4,-0.4 54,-0.2 -0.663 38.6 161.2 -89.2 133.3 -4.2 -14.7 -23.5 18 18 A V E -A 29 0A 1 11,-2.2 11,-2.5 -2,-0.4 2,-0.4 -0.803 37.0-110.2-136.1 173.9 -7.5 -16.4 -24.6 19 19 A Q E -AB 28 69A 35 50,-2.4 50,-2.5 -2,-0.2 2,-0.4 -0.916 25.8-163.8-110.9 139.1 -10.8 -15.4 -26.0 20 20 A V E -AB 27 68A 0 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.998 6.8-174.0-128.5 130.3 -14.0 -15.7 -23.9 21 21 A T E +AB 26 67A 17 46,-2.3 46,-2.7 -2,-0.4 2,-0.4 -0.972 14.5 177.2-127.9 129.3 -17.4 -15.5 -25.4 22 22 A C E > S-AB 25 66A 9 3,-2.1 3,-1.9 -2,-0.4 2,-0.3 -0.979 75.3 -42.8-128.9 114.8 -20.9 -15.5 -23.7 23 23 A G T 3 S- 0 0 69 42,-0.6 22,-0.1 -2,-0.4 20,-0.0 -0.472 124.1 -23.3 63.7-120.7 -23.6 -15.2 -26.4 24 24 A T T 3 S+ 0 0 141 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.2 0.254 115.9 100.3-104.9 5.8 -22.5 -12.6 -29.0 25 25 A T E < +A 22 0A 40 -3,-1.9 -3,-2.1 17,-0.2 2,-0.4 -0.866 49.1 179.8 -96.8 122.0 -20.1 -10.8 -26.6 26 26 A T E +A 21 0A 48 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.966 10.7 147.5-120.0 137.8 -16.4 -11.6 -27.0 27 27 A L E -A 20 0A 6 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.2 -0.892 45.3 -75.5-151.2-175.0 -13.5 -10.3 -25.0 28 28 A N E -A 19 0A 0 117,-2.5 2,-0.3 -2,-0.3 -9,-0.2 -0.592 38.1-169.2 -91.0 149.6 -10.1 -11.3 -23.8 29 29 A G E -A 18 0A 0 -11,-2.5 -11,-2.2 -2,-0.2 2,-0.5 -0.920 20.5-126.0-131.6 163.5 -9.3 -13.5 -20.8 30 30 A L E -AC 17 37A 0 7,-2.5 7,-2.6 -2,-0.3 2,-0.7 -0.943 20.4-156.6-113.7 121.5 -6.2 -14.5 -18.8 31 31 A W E + C 0 36A 18 -15,-3.4 2,-0.4 -2,-0.5 5,-0.2 -0.862 20.7 163.7-107.1 107.3 -5.4 -18.2 -18.5 32 32 A L E > - C 0 35A 0 3,-2.2 3,-2.5 -2,-0.7 -2,-0.0 -0.995 65.7 -39.7-125.0 128.3 -3.3 -19.2 -15.5 33 33 A D T 3 S- 0 0 66 -2,-0.4 62,-3.0 62,-0.3 64,-0.1 -0.330 125.5 -25.4 53.5-127.3 -3.1 -22.8 -14.4 34 34 A D T 3 S+ 0 0 61 60,-0.3 57,-2.5 58,-0.1 2,-0.4 0.025 121.6 89.3-102.8 27.9 -6.7 -24.1 -14.8 35 35 A T E < -CD 32 90A 12 -3,-2.5 -3,-2.2 55,-0.2 2,-0.5 -0.961 54.8-159.2-126.1 141.3 -8.4 -20.7 -14.4 36 36 A V E -CD 31 89A 0 53,-2.6 53,-3.1 -2,-0.4 2,-0.4 -0.989 13.2-158.7-117.2 126.3 -9.5 -18.0 -17.0 37 37 A Y E +CD 30 88A 9 -7,-2.6 -7,-2.5 -2,-0.5 51,-0.2 -0.880 22.8 152.1-102.8 138.0 -10.0 -14.5 -15.6 38 38 A C E - D 0 87A 0 49,-1.6 49,-2.9 -2,-0.4 -9,-0.1 -0.985 50.4 -76.8-157.6 159.4 -12.1 -11.9 -17.5 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.4 0, 0.0 47,-0.3 -0.305 36.0-134.4 -55.5 137.6 -14.3 -8.9 -17.0 40 40 A R G > S+ 0 0 44 45,-2.4 3,-2.5 1,-0.2 46,-0.1 0.785 96.3 81.6 -67.7 -21.8 -17.8 -9.9 -15.7 41 41 A H G > + 0 0 36 44,-0.4 3,-1.5 1,-0.3 -1,-0.2 0.586 67.8 85.3 -64.4 -4.7 -19.4 -7.5 -18.2 42 42 A V G < S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.2 -20,-0.2 0.736 87.0 56.1 -60.4 -20.6 -19.0 -10.3 -20.8 43 43 A I G < S+ 0 0 4 -3,-2.5 -1,-0.2 -4,-0.1 -2,-0.2 0.416 81.5 120.5 -96.1 3.6 -22.3 -11.5 -19.4 44 44 A C < - 0 0 11 -3,-1.5 2,-0.2 -4,-0.1 5,-0.1 -0.435 64.0-124.2 -70.6 139.2 -24.2 -8.3 -20.1 45 45 A T > - 0 0 47 3,-0.4 3,-1.5 -2,-0.1 -1,-0.1 -0.530 25.2-114.0 -78.1 150.4 -27.2 -8.4 -22.3 46 46 A A T 3 S+ 0 0 94 1,-0.3 3,-0.2 -2,-0.2 -1,-0.1 0.752 114.1 40.4 -58.8 -28.4 -27.1 -6.0 -25.3 47 47 A E T 3 S+ 0 0 158 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.329 109.5 60.1-105.7 7.5 -30.0 -3.8 -24.0 48 48 A D < + 0 0 50 -3,-1.5 -3,-0.4 1,-0.1 -1,-0.2 -0.506 56.1 119.7-136.0 62.6 -29.1 -3.8 -20.3 49 49 A M S S+ 0 0 69 -3,-0.2 140,-2.6 -5,-0.1 141,-0.1 0.522 71.1 62.7-100.6 -9.0 -25.7 -2.2 -19.9 50 50 A L S S+ 0 0 105 138,-0.2 140,-0.2 1,-0.2 -2,-0.1 0.903 119.5 13.2 -81.5 -43.8 -26.9 0.7 -17.7 51 51 A N S S+ 0 0 120 138,-0.1 -1,-0.2 137,-0.1 2,-0.1 -0.304 77.8 169.0-132.7 47.2 -28.2 -1.3 -14.7 52 52 A P - 0 0 15 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.422 24.9-153.3 -70.5 135.2 -26.9 -4.8 -14.8 53 53 A N > - 0 0 96 1,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.919 12.0-168.9-101.6 105.0 -27.3 -7.0 -11.7 54 54 A Y H > S+ 0 0 11 -2,-0.8 4,-3.0 2,-0.2 5,-0.2 0.787 82.1 55.2 -70.2 -32.0 -24.5 -9.4 -12.2 55 55 A E H > S+ 0 0 151 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.956 114.4 43.5 -63.3 -46.0 -25.5 -11.8 -9.4 56 56 A D H > S+ 0 0 75 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.882 116.2 46.3 -67.1 -41.1 -28.8 -12.1 -11.2 57 57 A L H < S+ 0 0 19 -4,-2.7 3,-0.5 1,-0.2 -1,-0.2 0.912 113.1 50.5 -66.2 -40.3 -27.2 -12.3 -14.7 58 58 A L H >< S+ 0 0 18 -4,-3.0 3,-2.0 1,-0.2 -2,-0.2 0.869 101.3 58.3 -70.9 -39.6 -24.7 -14.9 -13.6 59 59 A I H 3< S+ 0 0 140 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.756 99.6 62.1 -61.2 -25.2 -27.1 -17.4 -11.9 60 60 A R T 3< S+ 0 0 178 -4,-0.7 2,-0.3 -3,-0.5 -1,-0.3 0.435 95.7 81.4 -75.5 -2.5 -28.9 -17.6 -15.3 61 61 A K < - 0 0 68 -3,-2.0 2,-0.2 -4,-0.1 -18,-0.0 -0.766 61.2-158.7-105.2 151.0 -25.6 -19.0 -16.8 62 62 A S > - 0 0 34 -2,-0.3 3,-0.8 1,-0.0 4,-0.5 -0.648 40.1 -96.5-110.1 177.4 -24.1 -22.5 -16.9 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.1 -2,-0.2 14,-0.3 0.893 126.3 52.6 -57.2 -41.1 -20.6 -23.8 -17.4 64 64 A H G 3 S+ 0 0 172 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.580 89.2 77.9 -79.0 -6.7 -21.4 -24.4 -21.1 65 65 A S G < S+ 0 0 40 -3,-0.8 -42,-0.6 -43,-0.1 2,-0.4 0.782 88.2 72.4 -61.4 -27.2 -22.8 -20.8 -21.5 66 66 A F E < -B 22 0A 6 -3,-1.1 2,-0.5 -4,-0.5 11,-0.4 -0.773 66.7-162.4-100.0 132.1 -19.1 -19.8 -21.7 67 67 A L E -B 21 0A 55 -46,-2.7 -46,-2.3 -2,-0.4 2,-0.5 -0.964 8.9-170.1-112.0 117.9 -16.9 -20.5 -24.7 68 68 A V E -BE 20 75A 0 7,-0.8 7,-3.5 -2,-0.5 2,-0.5 -0.937 1.8-171.5-111.1 125.8 -13.2 -20.3 -24.1 69 69 A Q E -BE 19 74A 62 -50,-2.5 -50,-2.4 -2,-0.5 2,-0.6 -0.964 13.4-172.8-121.8 123.9 -10.7 -20.4 -27.0 70 70 A A E > S- E 0 73A 20 3,-2.9 3,-2.3 -2,-0.5 2,-0.5 -0.934 75.2 -52.8-110.0 104.8 -6.9 -20.6 -26.8 71 71 A G T 3 S- 0 0 63 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.554 123.6 -23.2 60.4-112.4 -5.6 -20.2 -30.4 72 72 A N T 3 S+ 0 0 170 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.3 0.363 118.4 101.0-104.6 3.2 -7.7 -22.9 -32.2 73 73 A V E < -E 70 0A 90 -3,-2.3 -3,-2.9 2,-0.0 2,-0.4 -0.804 64.9-140.8 -99.0 123.4 -8.3 -25.0 -29.1 74 74 A Q E -E 69 0A 129 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.687 15.9-151.2 -74.9 128.3 -11.7 -24.8 -27.3 75 75 A L E -E 68 0A 3 -7,-3.5 -7,-0.8 -2,-0.4 2,-0.5 -0.926 16.2-127.5-103.4 125.6 -11.2 -25.1 -23.5 76 76 A R - 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