==== 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 3SNE . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 311 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 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 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 17.0 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 . 4 0 4 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 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 0 163 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 170.8 -16.3 46.5 -2.2 2 2 A G - 0 0 46 1,-0.1 2,-0.3 212,-0.1 280,-0.0 -0.224 360.0-127.3 99.6 160.1 -12.7 47.6 -1.2 3 3 A F + 0 0 29 279,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.852 28.7 170.1-156.0 111.5 -9.5 47.5 -3.2 4 4 A R - 0 0 198 -2,-0.3 2,-1.0 295,-0.0 295,-0.0 -0.849 46.9-100.5-123.2 158.0 -6.2 46.0 -1.9 5 5 A K - 0 0 92 -2,-0.3 2,-0.4 122,-0.0 122,-0.2 -0.679 57.1-168.3 -72.8 103.9 -2.8 45.1 -3.3 6 6 A M - 0 0 77 -2,-1.0 2,-0.3 120,-0.1 120,-0.1 -0.836 13.6-159.3-111.4 134.3 -3.7 41.5 -3.5 7 7 A A - 0 0 26 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.687 30.0 -95.7-106.1 167.2 -1.3 38.6 -4.2 8 8 A F - 0 0 17 -2,-0.3 2,-0.1 142,-0.2 -1,-0.1 -0.439 48.9 -93.4 -75.5 147.1 -1.9 35.2 -5.5 9 9 A P - 0 0 101 0, 0.0 3,-0.2 0, 0.0 4,-0.1 -0.443 38.6-151.2 -57.3 139.4 -2.4 32.4 -3.0 10 10 A S >> + 0 0 19 1,-0.2 4,-2.4 2,-0.1 3,-0.8 0.391 62.3 104.4-101.2 0.5 1.1 30.8 -2.6 11 11 A G H 3> S+ 0 0 45 1,-0.3 4,-1.5 2,-0.2 3,-0.2 0.931 79.5 52.8 -51.2 -55.8 0.6 27.2 -1.7 12 12 A K H 34 S+ 0 0 109 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.802 114.9 45.1 -55.7 -29.5 1.4 25.7 -5.1 13 13 A V H X4 S+ 0 0 1 -3,-0.8 3,-2.2 2,-0.1 -1,-0.3 0.855 100.5 65.1 -80.0 -39.0 4.7 27.6 -4.9 14 14 A E H >< S+ 0 0 89 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.897 96.4 60.4 -49.0 -42.7 5.6 26.8 -1.3 15 15 A G T 3< S+ 0 0 25 -4,-1.5 -1,-0.3 1,-0.3 82,-0.3 0.502 102.4 52.1 -65.7 -8.3 5.9 23.1 -2.3 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-2.3 81,-0.1 2,-0.4 0.286 82.9 109.9-105.0 8.4 8.7 23.9 -4.8 17 17 A M E < +A 30 0A 13 -3,-1.8 2,-0.3 -4,-0.3 13,-0.2 -0.716 38.8 160.1 -89.7 137.5 10.9 25.8 -2.5 18 18 A V E -A 29 0A 1 11,-2.3 11,-2.9 -2,-0.4 102,-0.4 -0.900 36.1-113.3-139.8 173.9 14.2 24.2 -1.5 19 19 A Q E -AB 28 69A 34 50,-2.3 50,-1.0 -2,-0.3 2,-0.4 -0.786 24.6-165.7-109.4 146.1 17.6 25.3 -0.1 20 20 A V E -AB 27 68A 0 7,-2.7 7,-2.5 -2,-0.3 2,-0.4 -0.990 4.6-172.3-140.1 127.4 20.8 25.0 -2.1 21 21 A T E +AB 26 67A 20 46,-1.8 46,-2.0 -2,-0.4 2,-0.3 -0.932 11.0 175.6-123.1 142.9 24.3 25.3 -0.6 22 22 A C E > S-A 25 0A 5 3,-2.3 3,-2.1 -2,-0.4 2,-0.4 -0.912 72.5 -39.1-146.4 117.3 27.7 25.5 -2.3 23 23 A G T 3 S- 0 0 65 42,-0.5 22,-0.1 -2,-0.3 20,-0.1 -0.522 124.8 -29.9 60.9-121.0 30.7 26.0 -0.0 24 24 A T T 3 S+ 0 0 133 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.2 0.003 114.8 102.9-115.9 21.4 29.5 28.5 2.5 25 25 A T E < -A 22 0A 34 -3,-2.1 -3,-2.3 17,-0.3 2,-0.4 -0.958 48.8-175.3-104.7 128.1 26.9 30.3 0.3 26 26 A T E +A 21 0A 44 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.988 14.4 145.3-125.7 129.7 23.3 29.3 0.9 27 27 A L E -A 20 0A 1 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.2 -0.848 44.2 -81.7-147.7-177.0 20.3 30.5 -1.1 28 28 A N E -A 19 0A 0 117,-2.3 2,-0.3 -2,-0.3 -9,-0.3 -0.644 34.3-168.5 -94.3 152.1 16.9 29.2 -2.3 29 29 A G E -A 18 0A 0 -11,-2.9 -11,-2.3 -2,-0.2 2,-0.5 -0.901 20.3-123.8-132.7 167.5 16.0 27.1 -5.3 30 30 A L E -AC 17 37A 0 7,-2.3 7,-2.2 -2,-0.3 2,-0.8 -0.952 19.6-154.3-115.7 122.0 12.9 26.0 -7.2 31 31 A W E + C 0 36A 18 -15,-2.3 2,-0.4 -2,-0.5 5,-0.2 -0.815 20.3 167.1-104.5 101.3 12.2 22.3 -7.6 32 32 A L E > - C 0 35A 1 3,-1.8 3,-2.2 -2,-0.8 2,-0.1 -0.982 65.6 -41.3-114.7 132.5 10.1 21.4 -10.6 33 33 A D T 3 S- 0 0 72 -2,-0.4 62,-2.4 62,-0.3 64,-0.1 -0.344 126.1 -25.2 50.1-122.2 9.8 17.7 -11.7 34 34 A D T 3 S+ 0 0 57 60,-0.3 57,-1.8 -2,-0.1 2,-0.3 -0.039 122.3 85.4-107.9 35.8 13.4 16.5 -11.4 35 35 A T E < -CD 32 90A 14 -3,-2.2 -3,-1.8 55,-0.2 2,-0.4 -0.952 55.1-158.8-133.4 145.5 15.3 19.9 -11.7 36 36 A V E -CD 31 89A 0 53,-1.5 53,-2.6 -2,-0.3 2,-0.3 -0.999 13.1-158.6-124.4 127.8 16.1 22.6 -9.2 37 37 A Y E +CD 30 88A 10 -7,-2.2 -7,-2.3 -2,-0.4 51,-0.2 -0.844 21.8 151.6-104.5 147.4 16.8 26.1 -10.5 38 38 A C E - D 0 87A 0 49,-1.1 49,-2.5 -2,-0.3 -9,-0.1 -0.970 51.2 -72.9-159.2 163.5 18.8 28.7 -8.6 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.0 0, 0.0 47,-0.3 -0.362 39.6-132.6 -56.5 141.6 21.0 31.8 -9.2 40 40 A R G > S+ 0 0 38 45,-1.0 3,-1.5 1,-0.3 46,-0.1 0.638 96.8 80.9 -74.9 -12.1 24.4 30.8 -10.5 41 41 A H G > + 0 0 6 44,-0.3 3,-0.9 1,-0.3 -1,-0.3 0.326 65.6 89.9 -76.4 8.9 26.1 33.1 -8.0 42 42 A V G < S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.2 -17,-0.3 0.768 80.7 59.3 -72.2 -24.4 25.6 30.3 -5.5 43 43 A I G < S+ 0 0 6 -3,-1.5 2,-0.3 -4,-0.1 -1,-0.2 0.264 92.0 95.1 -85.7 11.2 29.1 28.9 -6.6 44 44 A C < - 0 0 4 -3,-0.9 2,-0.3 -22,-0.0 -22,-0.1 -0.804 61.4-149.8-104.8 144.6 30.8 32.2 -5.6 45 45 A T > - 0 0 70 -2,-0.3 4,-1.7 -22,-0.1 3,-0.4 -0.697 43.4 -95.5 -93.5 165.2 32.6 33.2 -2.4 46 46 A A T 4 S+ 0 0 83 -2,-0.3 4,-0.4 1,-0.2 -1,-0.0 0.818 127.5 49.9 -46.6 -41.5 32.5 36.9 -1.3 47 47 A E T >4 S+ 0 0 152 1,-0.2 3,-1.1 2,-0.2 4,-0.5 0.913 109.8 52.1 -64.7 -41.7 36.0 37.5 -2.9 48 48 A D G >4 S+ 0 0 51 -3,-0.4 3,-1.2 1,-0.2 -2,-0.2 0.869 93.0 75.4 -60.7 -36.2 34.8 35.9 -6.2 49 49 A M G 3< S+ 0 0 11 -4,-1.7 140,-2.5 1,-0.3 -1,-0.2 0.625 87.1 58.6 -62.3 -18.4 31.7 38.1 -6.4 50 50 A L G < S+ 0 0 73 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.1 0.855 127.6 7.7 -78.6 -35.4 33.5 41.2 -7.6 51 51 A N S < S+ 0 0 125 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 -0.032 86.0 172.9-136.0 38.1 35.1 39.8 -10.8 52 52 A P - 0 0 18 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 -0.062 24.1-161.2 -61.2 145.1 33.6 36.3 -11.3 53 53 A N > - 0 0 91 1,-0.1 4,-2.2 2,-0.0 5,-0.1 -0.986 9.7-173.0-113.4 115.9 34.1 34.1 -14.3 54 54 A Y H > S+ 0 0 10 -2,-0.5 4,-2.5 2,-0.2 5,-0.2 0.874 80.6 56.2 -81.7 -36.7 31.3 31.6 -14.1 55 55 A E H > S+ 0 0 159 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.965 116.5 40.1 -55.4 -48.5 32.3 29.4 -17.0 56 56 A D H > S+ 0 0 80 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.813 115.0 49.0 -75.4 -37.3 35.6 29.0 -15.2 57 57 A L H < S+ 0 0 27 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.833 110.0 54.1 -69.1 -30.8 34.3 28.7 -11.6 58 58 A L H >< S+ 0 0 18 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.886 98.6 57.8 -77.5 -39.7 31.7 26.1 -12.6 59 59 A I H 3< S+ 0 0 144 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.769 98.3 65.8 -57.3 -28.7 34.1 23.5 -14.3 60 60 A R T 3< S+ 0 0 174 -4,-0.6 2,-0.3 -3,-0.2 -1,-0.3 0.123 97.2 73.5 -77.7 18.1 35.9 23.5 -10.8 61 61 A K < - 0 0 64 -3,-1.6 2,-0.3 5,-0.0 -18,-0.0 -0.961 60.9-161.4-130.9 152.2 32.7 21.9 -9.3 62 62 A S > - 0 0 40 -2,-0.3 3,-2.5 1,-0.1 4,-0.3 -0.802 43.6 -91.2-119.3 169.9 31.1 18.5 -9.5 63 63 A N G > S+ 0 0 49 1,-0.3 3,-1.9 -2,-0.3 14,-0.2 0.874 124.9 56.9 -40.9 -47.0 27.5 17.3 -8.7 64 64 A H G 3 S+ 0 0 168 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.505 86.2 77.3 -81.5 4.3 28.5 16.6 -5.1 65 65 A S G < S+ 0 0 40 -3,-2.5 2,-0.5 1,-0.1 -42,-0.5 0.606 88.3 75.0 -72.0 -11.8 29.7 20.2 -4.6 66 66 A F < - 0 0 7 -3,-1.9 2,-0.5 -4,-0.3 11,-0.4 -0.914 64.8-162.7-112.9 121.6 25.9 21.0 -4.3 67 67 A L E -B 21 0A 76 -46,-2.0 -46,-1.8 -2,-0.5 2,-0.6 -0.867 8.0-172.0 -97.5 120.3 23.7 20.3 -1.3 68 68 A V E -BE 20 75A 0 7,-0.8 7,-3.6 -2,-0.5 2,-0.4 -0.923 4.4-179.8-119.9 109.3 19.9 20.3 -1.8 69 69 A Q E -BE 19 74A 52 -50,-1.0 -50,-2.3 -2,-0.6 2,-0.5 -0.915 11.9-170.0-105.3 132.8 17.7 20.0 1.2 70 70 A A E > S- E 0 73A 16 3,-2.6 3,-0.8 -2,-0.4 2,-0.7 -0.942 74.3 -50.7-117.4 102.7 13.8 20.0 0.9 71 71 A G T 3 S- 0 0 73 -2,-0.5 -52,-0.1 1,-0.3 -2,-0.0 -0.617 122.8 -27.3 66.7-111.6 12.5 20.4 4.5 72 72 A N T 3 S+ 0 0 159 -2,-0.7 -1,-0.3 -3,-0.1 2,-0.0 0.834 116.3 97.3 -93.2 -47.1 14.6 17.6 6.1 73 73 A V E < -E 70 0A 96 -3,-0.8 -3,-2.6 -4,-0.1 2,-0.3 -0.240 67.5-136.6 -58.5 123.3 15.2 15.2 3.1 74 74 A Q E -E 69 0A 107 -5,-0.2 2,-0.4 -2,-0.0 -5,-0.2 -0.638 15.6-150.1 -74.0 130.8 18.5 15.5 1.3 75 75 A L E -E 68 0A 8 -7,-3.6 -7,-0.8 -2,-0.3 2,-0.4 -0.905 13.2-129.7-107.6 136.9 18.2 15.4 -2.5 76 76 A R - 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0 0 77 2,-0.2 -1,-0.1 1,-0.1 4,-0.1 -0.430 22.5-134.9 -68.1 145.4 -17.0 43.5 -9.4 302 302 A G S S+ 0 0 62 -2,-0.1 2,-0.5 -4,-0.1 -1,-0.1 0.525 93.7 71.4 -73.4 -9.7 -18.2 42.9 -12.9 303 303 A V S S- 0 0 116 -90,-0.0 2,-0.2 -46,-0.0 -2,-0.2 -0.948 84.3-132.2-111.3 123.2 -21.1 45.2 -12.0 304 304 A T - 0 0 21 -2,-0.5 2,-1.2 -48,-0.3 -90,-0.1 -0.523 14.0-128.4 -68.9 136.6 -20.5 49.0 -11.6 305 305 A F 0 0 154 -92,-2.0 -1,-0.1 -93,-0.2 -2,-0.0 -0.796 360.0 360.0 -80.6 92.5 -22.0 50.7 -8.5 306 306 A Q 0 0 222 -2,-1.2 -93,-0.0 -92,-0.0 -49,-0.0 -0.295 360.0 360.0 -74.8 360.0 -23.7 53.5 -10.6 307 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 308 1 H E 0 0 145 0, 0.0 -116,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-128.5 28.1 49.0 -5.1 309 2 H S - 0 0 2 -142,-0.2 2,-0.6 -118,-0.1 -142,-0.2 -0.946 360.0-143.1-158.1 142.7 25.7 46.1 -5.7 310 3 H T B -M 166 0B 57 -144,-2.9 -144,-2.9 -2,-0.3 2,-0.7 -0.889 1.9-159.0-122.6 103.4 24.5 43.2 -3.3 311 4 H L 0 0 19 -2,-0.6 -146,-0.2 -146,-0.3 -122,-0.1 -0.767 360.0 360.0 -83.2 123.9 23.9 39.7 -4.5 312 5 H X 0 0 15 -2,-0.7 -169,-1.4 -148,-0.4 -147,-0.2 0.821 360.0 360.0-125.5 360.0 21.5 38.0 -1.8