==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-07 2QCY . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.H.SHI,J.SIVARAMAN,J.X.SONG . 306 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14814.0 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 . 66 21.6 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 . 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 . 23 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.4 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 0 1 1 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 1 3 1 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 0 147 0, 0.0 2,-0.1 0, 0.0 282,-0.1 0.000 360.0 360.0 360.0-118.4 -16.5 5.5 4.6 2 2 A G - 0 0 21 282,-0.1 281,-0.2 2,-0.0 2,-0.2 -0.330 360.0 -68.6 129.6 148.7 -13.7 7.8 5.7 3 3 A F - 0 0 18 279,-0.5 2,-0.5 -2,-0.1 293,-0.0 -0.450 44.9-154.4 -68.3 134.4 -10.1 8.7 5.0 4 4 A R - 0 0 161 -2,-0.2 2,-0.1 292,-0.1 3,-0.1 -0.953 10.6-132.3-115.8 125.0 -7.6 6.0 6.1 5 5 A K - 0 0 28 -2,-0.5 2,-0.2 1,-0.1 291,-0.1 -0.383 30.5-102.2 -72.4 150.4 -4.0 6.8 6.9 6 6 A M - 0 0 87 289,-0.3 121,-0.5 1,-0.1 2,-0.2 -0.509 36.8-118.0 -72.4 138.3 -1.2 4.7 5.4 7 7 A A - 0 0 71 -2,-0.2 119,-0.2 119,-0.1 -1,-0.1 -0.575 30.1-157.8 -78.3 138.9 0.3 2.1 7.8 8 8 A F - 0 0 69 117,-2.0 117,-0.2 -2,-0.2 2,-0.1 -0.702 31.0 -79.0-112.1 166.0 3.9 2.6 8.6 9 9 A P - 0 0 90 0, 0.0 -1,-0.1 0, 0.0 104,-0.1 -0.408 29.5-151.2 -68.3 141.1 6.5 0.1 9.9 10 10 A S > - 0 0 31 -2,-0.1 3,-2.4 115,-0.0 4,-0.1 0.609 17.3-142.7 -85.5 -16.8 6.4 -0.7 13.6 11 11 A G T 3 - 0 0 20 1,-0.3 146,-0.1 2,-0.1 140,-0.0 0.803 67.9 -66.1 56.3 29.0 10.1 -1.6 14.0 12 12 A K T > S+ 0 0 137 1,-0.1 3,-1.0 87,-0.0 4,-0.3 0.635 102.0 134.4 68.3 13.7 9.0 -4.3 16.5 13 13 A V G X + 0 0 0 -3,-2.4 3,-2.0 1,-0.2 4,-0.4 0.822 58.4 70.8 -65.3 -25.3 7.8 -1.6 18.8 14 14 A E G > S+ 0 0 84 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.862 92.1 57.9 -59.9 -31.7 4.6 -3.6 19.4 15 15 A G G < S+ 0 0 24 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.648 102.8 56.1 -71.1 -12.8 6.6 -6.1 21.3 16 16 A C G < S+ 0 0 0 -3,-2.0 15,-3.3 -4,-0.3 2,-0.4 0.456 82.6 107.1 -97.2 -3.4 7.6 -3.3 23.6 17 17 A M E < +A 30 0A 18 -3,-1.2 2,-0.3 -4,-0.4 13,-0.2 -0.639 39.7 158.6 -84.4 130.4 4.1 -2.2 24.6 18 18 A V E -A 29 0A 4 11,-2.3 11,-2.6 -2,-0.4 2,-0.4 -0.785 33.4-118.4-134.3 177.7 2.8 -3.0 28.1 19 19 A Q E -AB 28 69A 45 50,-2.5 50,-2.7 9,-0.3 2,-0.4 -0.960 16.9-158.2-123.9 145.5 0.2 -1.7 30.4 20 20 A V E -AB 27 68A 0 7,-2.9 7,-2.2 -2,-0.4 2,-0.4 -0.986 7.3-168.5-124.4 131.2 0.6 -0.2 33.8 21 21 A T E +AB 26 67A 23 46,-2.5 46,-2.5 -2,-0.4 2,-0.4 -0.963 11.0 170.8-122.4 136.5 -2.1 -0.0 36.5 22 22 A C E > S-A 25 0A 4 3,-2.2 3,-2.5 -2,-0.4 2,-0.2 -0.981 70.2 -32.3-141.1 127.4 -2.1 1.9 39.7 23 23 A G T 3 S- 0 0 65 42,-0.5 20,-0.1 -2,-0.4 22,-0.1 -0.441 127.4 -28.7 62.5-122.4 -5.2 2.2 41.8 24 24 A T T 3 S+ 0 0 139 -2,-0.2 2,-0.5 18,-0.1 -1,-0.3 0.203 116.9 99.6-110.7 13.4 -8.0 2.2 39.2 25 25 A T E < -A 22 0A 46 -3,-2.5 -3,-2.2 17,-0.3 2,-0.4 -0.879 45.6-178.3-107.2 132.3 -6.1 3.7 36.4 26 26 A T E +A 21 0A 69 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.994 12.3 156.1-128.7 128.4 -4.5 1.7 33.5 27 27 A L E -A 20 0A 8 -7,-2.2 -7,-2.9 -2,-0.4 119,-0.2 -0.874 42.0 -83.1-140.6 175.3 -2.5 3.2 30.7 28 28 A N E -A 19 0A 6 117,-2.6 2,-0.3 -2,-0.3 -9,-0.3 -0.454 40.4-176.3 -83.8 155.9 0.1 2.1 28.2 29 29 A G E -A 18 0A 0 -11,-2.6 -11,-2.3 9,-0.1 2,-0.5 -0.925 25.2-115.9-144.2 167.9 3.9 1.9 28.9 30 30 A L E -AC 17 37A 0 7,-2.6 7,-2.4 -2,-0.3 2,-0.6 -0.936 21.8-158.0-114.2 125.3 7.1 1.2 27.0 31 31 A W E + C 0 36A 11 -15,-3.3 2,-0.4 -2,-0.5 5,-0.2 -0.910 19.7 163.5-109.0 114.1 9.2 -1.8 28.1 32 32 A L E > - C 0 35A 1 3,-2.2 3,-2.3 -2,-0.6 -2,-0.0 -0.999 67.4 -37.6-130.3 127.2 12.9 -1.8 27.1 33 33 A D T 3 S- 0 0 75 -2,-0.4 62,-2.3 62,-0.3 64,-0.1 -0.369 124.7 -29.4 52.8-129.4 15.3 -4.2 28.8 34 34 A D T 3 S+ 0 0 56 60,-0.2 57,-2.3 -3,-0.1 2,-0.4 0.001 120.1 92.7-107.4 32.3 14.1 -4.4 32.4 35 35 A T E < -CD 32 90A 11 -3,-2.3 -3,-2.2 55,-0.2 2,-0.4 -0.944 53.4-162.6-123.3 142.8 12.7 -0.9 32.6 36 36 A V E -CD 31 89A 0 53,-2.7 53,-3.2 -2,-0.4 2,-0.4 -0.996 7.7-162.2-124.2 131.3 9.1 0.3 31.9 37 37 A Y E +CD 30 88A 16 -7,-2.4 -7,-2.6 -2,-0.4 51,-0.2 -0.928 20.9 151.2-112.6 138.1 8.3 3.9 31.2 38 38 A C E - D 0 87A 0 49,-1.8 49,-3.1 -2,-0.4 -9,-0.1 -0.974 52.7 -70.7-157.2 165.9 4.8 5.4 31.5 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.5 0, 0.0 47,-0.2 -0.385 38.8-137.7 -61.4 132.9 3.0 8.7 32.3 40 40 A R G > S+ 0 0 38 45,-2.2 3,-2.1 1,-0.3 4,-0.2 0.728 94.1 80.9 -66.9 -16.9 3.4 9.5 36.0 41 41 A H G > + 0 0 28 44,-0.3 3,-1.5 1,-0.3 -1,-0.3 0.601 67.7 87.3 -68.2 -2.2 -0.2 10.6 36.2 42 42 A V G < S+ 0 0 1 -3,-1.5 -17,-0.3 1,-0.3 -1,-0.3 0.787 82.8 58.9 -62.9 -24.6 -1.1 6.9 36.4 43 43 A I G < S+ 0 0 8 -3,-2.1 -1,-0.3 -4,-0.1 2,-0.2 0.615 88.9 99.0 -81.4 -10.2 -0.6 7.4 40.2 44 44 A C < - 0 0 7 -3,-1.5 2,-0.2 -4,-0.2 -22,-0.1 -0.541 62.6-144.1 -84.8 141.3 -3.3 10.0 40.5 45 45 A T > - 0 0 60 -2,-0.2 4,-1.8 1,-0.1 -2,-0.0 -0.476 41.1 -98.3 -87.8 167.5 -6.9 9.6 41.6 46 46 A A T 4 S+ 0 0 80 1,-0.2 4,-0.4 2,-0.2 3,-0.2 0.920 128.6 47.3 -52.4 -44.3 -9.5 11.8 39.8 47 47 A E T >4 S+ 0 0 152 1,-0.2 3,-1.3 2,-0.2 4,-0.4 0.871 105.2 58.5 -65.8 -39.6 -9.3 14.2 42.8 48 48 A D G >4 S+ 0 0 38 1,-0.2 3,-1.6 2,-0.2 -1,-0.2 0.865 92.9 69.1 -59.6 -36.7 -5.5 14.2 42.8 49 49 A M G 3< S+ 0 0 32 -4,-1.8 140,-3.0 1,-0.3 -1,-0.2 0.723 84.6 70.7 -55.8 -24.8 -5.4 15.5 39.2 50 50 A L G < S- 0 0 105 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.820 129.0 -10.0 -64.0 -32.0 -6.9 18.9 40.3 51 51 A N S < S- 0 0 140 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.2 -0.342 83.8-171.4-167.2 70.6 -3.6 19.9 42.1 52 52 A P - 0 0 19 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.526 20.3-161.1 -79.8 133.3 -1.2 17.0 42.3 53 53 A N > - 0 0 77 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.892 16.0-170.1-105.7 93.0 2.0 17.0 44.4 54 54 A Y H > S+ 0 0 6 -2,-0.9 4,-2.5 1,-0.2 5,-0.2 0.838 79.9 54.8 -57.1 -38.6 3.6 14.1 42.6 55 55 A E H > S+ 0 0 111 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.953 113.1 43.2 -60.9 -47.7 6.5 13.7 45.0 56 56 A D H 4 S+ 0 0 88 1,-0.2 4,-0.4 2,-0.2 -2,-0.2 0.871 113.9 50.7 -66.0 -38.0 4.1 13.5 47.9 57 57 A L H >< S+ 0 0 10 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.896 108.5 52.6 -67.9 -38.4 1.7 11.1 46.1 58 58 A L H >< S+ 0 0 22 -4,-2.5 3,-2.3 1,-0.2 -1,-0.2 0.832 97.9 62.2 -68.9 -32.9 4.6 8.8 45.1 59 59 A I T 3< S+ 0 0 136 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.680 97.6 62.5 -67.2 -10.5 5.9 8.3 48.6 60 60 A R T < S+ 0 0 172 -3,-1.0 2,-0.3 -4,-0.4 -1,-0.3 0.309 98.2 74.0 -92.6 5.6 2.5 6.8 49.3 61 61 A K < - 0 0 61 -3,-2.3 2,-0.2 3,-0.0 -18,-0.0 -0.830 58.3-168.9-119.8 158.7 3.2 4.0 46.8 62 62 A S > - 0 0 59 -2,-0.3 3,-1.3 17,-0.0 4,-0.3 -0.742 47.3 -87.7-130.7 179.6 5.5 0.9 46.8 63 63 A N G > S+ 0 0 52 1,-0.3 3,-1.5 -2,-0.2 14,-0.3 0.866 127.1 57.5 -60.5 -34.9 6.5 -1.5 44.1 64 64 A H G 3 S+ 0 0 178 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.632 88.5 75.5 -72.3 -12.5 3.4 -3.6 44.7 65 65 A S G < S+ 0 0 37 -3,-1.3 -42,-0.5 -43,-0.1 2,-0.5 0.687 89.7 72.0 -69.6 -16.0 1.3 -0.5 44.0 66 66 A F < - 0 0 9 -3,-1.5 2,-0.6 -4,-0.3 11,-0.4 -0.881 61.4-167.2-110.5 127.8 2.1 -1.1 40.3 67 67 A L E -B 21 0A 63 -46,-2.5 -46,-2.5 -2,-0.5 2,-0.5 -0.949 9.1-169.2-110.2 118.0 0.8 -3.8 38.1 68 68 A V E -BE 20 75A 0 -2,-0.6 7,-2.8 7,-0.6 2,-0.4 -0.942 6.2-171.8-110.0 125.3 2.6 -4.2 34.8 69 69 A Q E -BE 19 74A 69 -50,-2.7 -50,-2.5 -2,-0.5 2,-0.6 -0.958 21.0-172.5-121.2 134.2 1.0 -6.4 32.2 70 70 A A E > S- E 0 73A 24 3,-2.8 3,-0.9 -2,-0.4 2,-0.2 -0.823 75.0 -63.4-118.7 85.6 2.5 -7.6 28.9 71 71 A G T 3 S- 0 0 59 -2,-0.6 -1,-0.2 1,-0.2 -52,-0.1 -0.510 119.9 -12.6 67.7-138.2 -0.6 -9.3 27.5 72 72 A N T 3 S+ 0 0 165 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.142 121.5 96.8 -82.5 22.9 -1.5 -12.2 29.8 73 73 A V E < -E 70 0A 72 -3,-0.9 -3,-2.8 2,-0.0 2,-0.4 -0.926 65.5-142.3-116.7 137.5 1.9 -11.9 31.5 74 74 A Q E -E 69 0A 110 -2,-0.4 2,-0.7 -5,-0.2 -5,-0.2 -0.807 5.5-158.4 -96.7 133.8 2.8 -10.1 34.8 75 75 A L E -E 68 0A 3 -7,-2.8 -7,-0.6 -2,-0.4 2,-0.2 -0.942 23.6-134.7-110.2 106.4 6.1 -8.2 35.0 76 76 A R - 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