==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-JUN-11 3SNA . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 306 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14272.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 64.7 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 . 67 21.9 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 . 2 0.7 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 . 31 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 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 0 2 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 . 5 0 5 1 1 2 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 0 1 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, 0.0 213,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-143.3 -22.8 5.9 23.3 2 2 A G - 0 0 44 1,-0.1 2,-0.3 212,-0.1 280,-0.0 0.024 360.0-129.6 83.4 162.1 -19.4 7.2 24.6 3 3 A F + 0 0 30 297,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.786 30.2 162.8-156.1 103.5 -16.2 7.1 22.7 4 4 A R - 0 0 202 -2,-0.3 2,-0.4 295,-0.0 295,-0.0 -0.931 49.3 -95.4-121.5 146.9 -12.8 5.8 24.0 5 5 A K - 0 0 80 -2,-0.3 2,-0.4 1,-0.1 122,-0.2 -0.413 54.4-158.5 -54.7 114.2 -9.6 4.7 22.3 6 6 A M - 0 0 83 -2,-0.4 2,-0.4 120,-0.1 120,-0.1 -0.850 15.4-155.3-114.7 137.2 -10.1 1.0 22.0 7 7 A A - 0 0 32 -2,-0.4 3,-0.1 118,-0.1 120,-0.1 -0.853 30.8-105.1-107.2 137.5 -7.7 -2.0 21.6 8 8 A F - 0 0 20 -2,-0.4 2,-0.2 142,-0.2 -1,-0.1 -0.158 53.6 -85.5 -49.9 144.7 -8.5 -5.3 20.1 9 9 A P - 0 0 102 0, 0.0 3,-0.4 0, 0.0 4,-0.2 -0.395 38.2-146.8 -63.0 124.6 -8.9 -8.1 22.6 10 10 A S > + 0 0 21 -2,-0.2 4,-2.3 1,-0.2 3,-0.1 0.287 67.5 105.3 -76.7 7.9 -5.3 -9.4 23.2 11 11 A G H > S+ 0 0 46 1,-0.2 4,-1.2 2,-0.2 3,-0.3 0.950 75.2 47.5 -59.6 -61.6 -6.3 -13.0 23.9 12 12 A K H 4 S+ 0 0 98 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.817 117.5 45.0 -52.0 -36.6 -5.3 -14.8 20.7 13 13 A V H >4 S+ 0 0 2 -4,-0.2 3,-3.1 1,-0.2 4,-0.4 0.851 97.3 70.8 -76.0 -38.9 -1.9 -13.0 20.8 14 14 A E H >< S+ 0 0 89 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.909 95.8 56.4 -42.0 -49.2 -1.2 -13.6 24.5 15 15 A G T 3< S+ 0 0 21 -4,-1.2 82,-0.3 1,-0.3 -1,-0.3 0.281 101.9 56.9 -72.9 11.0 -0.8 -17.3 23.7 16 16 A C T < S+ 0 0 1 -3,-3.1 15,-3.0 81,-0.0 2,-0.4 0.347 80.7 108.0-116.6 1.8 2.0 -16.5 21.1 17 17 A M E < +A 30 0A 16 -3,-1.7 2,-0.3 -4,-0.4 13,-0.2 -0.685 39.4 164.1 -87.9 131.6 4.3 -14.7 23.4 18 18 A V E -A 29 0A 1 11,-2.6 11,-2.7 -2,-0.4 2,-0.4 -0.887 33.3-113.9-133.6 168.8 7.6 -16.3 24.5 19 19 A Q E -AB 28 69A 33 50,-2.5 50,-1.8 -2,-0.3 2,-0.4 -0.845 25.3-163.2-104.7 139.2 10.9 -15.2 26.1 20 20 A V E -AB 27 68A 1 7,-3.0 7,-2.6 -2,-0.4 2,-0.4 -0.981 7.3-178.3-128.5 139.0 14.2 -15.2 24.3 21 21 A T E +AB 26 67A 20 46,-1.5 46,-2.3 -2,-0.4 2,-0.3 -0.988 11.7 171.3-133.4 140.2 17.7 -15.0 25.8 22 22 A C E > -A 25 0A 6 3,-2.2 3,-0.6 -2,-0.4 2,-0.3 -0.771 69.4 -51.7-150.0 96.1 21.1 -15.0 24.1 23 23 A G T 3 S- 0 0 68 42,-0.5 -1,-0.1 -2,-0.3 20,-0.1 -0.546 123.3 -8.0 74.4-126.7 23.9 -14.2 26.5 24 24 A T T 3 S+ 0 0 125 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.2 0.156 119.3 89.0 -93.8 21.3 23.4 -11.1 28.6 25 25 A T E < +A 22 0A 31 -3,-0.6 -3,-2.2 17,-0.1 2,-0.4 -0.973 49.0 179.8-124.5 126.2 20.3 -10.1 26.6 26 26 A T E +A 21 0A 53 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.992 15.0 151.3-126.2 126.3 16.6 -11.1 27.2 27 27 A L E -A 20 0A 3 -7,-2.6 -7,-3.0 -2,-0.4 119,-0.2 -0.945 41.8 -93.7-144.5 165.8 13.8 -9.9 25.0 28 28 A N E -A 19 0A 0 117,-2.4 2,-0.3 115,-0.4 -9,-0.2 -0.305 35.3-166.9 -79.0 163.4 10.3 -11.2 23.9 29 29 A G E -A 18 0A 0 -11,-2.7 -11,-2.6 9,-0.1 2,-0.5 -0.989 19.9-119.5-153.8 158.6 9.5 -13.2 20.8 30 30 A L E -AC 17 37A 0 7,-2.7 7,-3.2 -2,-0.3 2,-0.7 -0.867 20.4-153.4-111.5 124.5 6.5 -14.3 18.8 31 31 A W E + C 0 36A 21 -15,-3.0 2,-0.4 -2,-0.5 5,-0.2 -0.793 20.1 167.1-111.8 97.9 5.7 -18.0 18.3 32 32 A L E > - C 0 35A 0 3,-0.8 3,-2.5 -2,-0.7 -16,-0.0 -0.899 64.0 -41.1-114.6 134.4 3.7 -19.0 15.1 33 33 A D T 3 S- 0 0 75 -2,-0.4 62,-1.2 1,-0.3 60,-0.1 -0.247 126.3 -25.2 33.2-131.2 3.5 -22.7 14.0 34 34 A D T 3 S+ 0 0 62 60,-0.3 57,-2.0 58,-0.1 2,-0.3 -0.018 124.8 94.6 -85.6 27.9 7.0 -24.1 14.6 35 35 A T E < -CD 32 90A 10 -3,-2.5 -3,-0.8 55,-0.2 2,-0.4 -0.863 53.9-162.2-122.1 153.7 8.6 -20.7 14.2 36 36 A V E -CD 31 89A 0 53,-0.9 53,-1.9 -2,-0.3 2,-0.4 -0.964 12.5-160.6-135.4 122.9 9.6 -17.9 16.6 37 37 A Y E +CD 30 88A 24 -7,-3.2 -7,-2.7 -2,-0.4 51,-0.2 -0.780 22.0 144.9-103.4 143.7 10.2 -14.4 15.4 38 38 A C E - D 0 87A 0 49,-1.3 49,-2.6 -2,-0.4 2,-0.4 -0.978 53.3 -71.8-161.9 168.8 12.2 -11.7 17.2 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.4 0, 0.0 47,-0.3 -0.487 35.7-137.9 -63.1 116.7 14.5 -8.7 16.7 40 40 A R G > S+ 0 0 25 45,-2.3 3,-2.1 -2,-0.4 4,-0.2 0.804 93.1 86.9 -39.1 -34.9 18.0 -9.8 15.5 41 41 A H G > + 0 0 8 44,-0.4 3,-0.7 1,-0.3 -1,-0.3 0.457 67.0 83.8 -56.0 4.7 19.4 -7.2 17.9 42 42 A V G < S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.2 -20,-0.2 0.910 81.2 59.7 -71.3 -38.5 19.2 -9.9 20.7 43 43 A I G < S+ 0 0 7 -3,-2.1 2,-0.2 -4,-0.1 -1,-0.2 0.381 90.9 86.9 -81.0 2.9 22.5 -11.4 19.7 44 44 A C < - 0 0 5 -3,-0.7 2,-0.2 -4,-0.2 -22,-0.1 -0.668 61.5-150.0 -95.2 154.8 24.5 -8.2 20.3 45 45 A T >> - 0 0 54 -2,-0.2 3,-1.1 -22,-0.1 2,-1.0 -0.717 45.0 -83.2-107.5 173.6 26.1 -6.9 23.5 46 46 A A T 34 S+ 0 0 101 1,-0.3 4,-0.1 -2,-0.2 -2,-0.0 -0.130 127.2 46.7 -84.8 39.3 26.6 -3.2 24.3 47 47 A E T 3> S+ 0 0 134 -2,-1.0 4,-0.6 2,-0.0 -1,-0.3 0.232 102.0 67.0-125.1 -23.1 29.9 -2.6 22.4 48 48 A D T <4 S+ 0 0 41 -3,-1.1 -2,-0.2 2,-0.1 9,-0.1 0.728 88.1 75.6 -59.4 -24.7 28.4 -4.5 19.3 49 49 A M T < S+ 0 0 19 -4,-0.7 140,-0.3 1,-0.2 -1,-0.1 0.950 80.4 59.7 -55.2 -84.4 26.0 -1.6 19.0 50 50 A L T 4 S- 0 0 120 1,-0.2 139,-0.5 138,-0.2 -1,-0.2 0.607 133.0 -3.9 -5.7 -65.5 28.2 1.1 17.6 51 51 A N S < S+ 0 0 107 -4,-0.6 2,-0.4 137,-0.1 -1,-0.2 -0.714 76.9 170.5-149.3 92.2 28.8 -1.1 14.6 52 52 A P - 0 0 3 0, 0.0 2,-0.6 0, 0.0 -8,-0.0 -0.781 22.9-152.2 -95.5 141.7 27.5 -4.6 14.4 53 53 A N > - 0 0 91 -2,-0.4 4,-2.7 1,-0.2 5,-0.1 -0.987 12.2-166.9-104.5 122.3 27.6 -6.8 11.4 54 54 A Y H > S+ 0 0 5 -2,-0.6 4,-2.2 2,-0.2 5,-0.3 0.932 84.8 53.5 -78.3 -44.4 24.7 -9.1 11.8 55 55 A E H > S+ 0 0 153 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.883 116.2 45.2 -53.6 -36.3 25.5 -11.6 9.2 56 56 A D H > S+ 0 0 85 2,-0.2 4,-0.7 1,-0.2 3,-0.5 0.964 112.1 46.5 -72.5 -57.7 28.9 -11.8 10.9 57 57 A L H < S+ 0 0 29 -4,-2.7 3,-0.2 1,-0.2 -2,-0.2 0.758 114.2 51.6 -55.8 -26.1 27.7 -12.0 14.6 58 58 A L H >< S+ 0 0 21 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.765 95.2 65.1 -87.2 -31.3 25.1 -14.6 13.6 59 59 A I H 3< S+ 0 0 144 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.714 101.8 53.6 -65.8 -19.1 27.4 -17.0 11.8 60 60 A R T 3< S+ 0 0 170 -4,-0.7 2,-0.4 -3,-0.2 -1,-0.3 0.030 92.3 99.7 -99.3 26.5 29.2 -17.6 15.2 61 61 A K < - 0 0 46 -3,-1.5 2,-0.3 3,-0.0 -3,-0.0 -0.928 53.0-161.4-117.3 129.5 25.9 -18.5 17.0 62 62 A S >> - 0 0 48 -2,-0.4 3,-1.1 1,-0.1 4,-0.5 -0.699 34.9-118.7-100.2 162.5 24.6 -21.9 17.9 63 63 A N T 34 S+ 0 0 33 1,-0.3 3,-0.4 -2,-0.3 14,-0.3 0.714 118.3 71.3 -64.7 -22.6 21.0 -22.9 18.8 64 64 A H T 34 S+ 0 0 170 1,-0.2 -1,-0.3 12,-0.1 -3,-0.0 0.909 94.2 55.2 -48.5 -43.8 22.9 -23.9 21.9 65 65 A S T <4 S+ 0 0 48 -3,-1.1 2,-0.8 1,-0.1 -42,-0.5 0.749 92.3 82.5 -67.4 -28.6 23.1 -20.1 22.4 66 66 A F < - 0 0 7 -4,-0.5 2,-0.8 -3,-0.4 11,-0.2 -0.709 58.5-168.5 -92.4 103.0 19.3 -19.5 22.2 67 67 A L E -B 21 0A 66 -46,-2.3 -46,-1.5 -2,-0.8 2,-0.6 -0.769 7.6-171.6 -93.8 111.2 17.2 -20.0 25.3 68 68 A V E -BE 20 75A 0 -2,-0.8 7,-3.3 7,-0.8 2,-0.5 -0.881 0.4-170.6-107.6 110.9 13.5 -20.0 24.5 69 69 A Q E -BE 19 74A 56 -50,-1.8 -50,-2.5 -2,-0.6 2,-0.6 -0.893 15.2-176.3-105.4 124.8 11.1 -20.1 27.5 70 70 A A E > S- E 0 73A 23 3,-0.6 3,-0.8 -2,-0.5 2,-0.3 -0.797 76.2 -56.0-109.6 83.5 7.3 -20.6 27.1 71 71 A G T 3 S- 0 0 61 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.646 117.4 -22.2 75.7-138.4 6.3 -20.1 30.7 72 72 A N T 3 S+ 0 0 174 -2,-0.3 -1,-0.3 -3,-0.1 0, 0.0 0.913 128.2 82.3 -65.7 -41.5 8.2 -22.5 32.9 73 73 A V E < S-E 70 0A 86 -3,-0.8 -3,-0.6 -4,-0.1 2,-0.3 0.189 70.2-143.2 -58.2 175.7 8.8 -24.8 30.0 74 74 A Q E -E 69 0A 91 -5,-0.2 2,-0.4 -4,-0.1 -5,-0.3 -0.988 2.2-137.8-145.6 150.8 11.6 -24.3 27.3 75 75 A L E -E 68 0A 12 -7,-3.3 -7,-0.8 -2,-0.3 2,-0.2 -0.935 13.4-131.3-120.8 138.6 12.0 -24.8 23.6 76 76 A R - 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