==== 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 3SNB . 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) . 14632.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 65.0 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 . 70 22.5 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 . 34 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.6 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 2 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 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 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 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 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0-177.6 -22.8 6.0 23.7 2 2 A G - 0 0 46 212,-0.1 2,-0.3 1,-0.1 281,-0.0 -0.064 360.0-133.1 93.1 160.7 -19.3 7.0 24.7 3 3 A F + 0 0 30 279,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.810 29.5 163.8-157.8 113.3 -16.0 6.9 22.7 4 4 A R - 0 0 201 -2,-0.3 2,-1.2 295,-0.0 295,-0.0 -0.866 50.4 -92.8-130.3 155.6 -12.7 5.5 23.9 5 5 A K - 0 0 92 -2,-0.3 2,-0.5 122,-0.1 122,-0.2 -0.593 57.0-169.6 -60.4 96.3 -9.3 4.4 22.7 6 6 A M - 0 0 81 -2,-1.2 2,-0.2 120,-0.1 120,-0.1 -0.831 11.4-162.9-105.5 131.4 -10.3 0.7 22.3 7 7 A A - 0 0 26 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.597 30.4 -95.7 -99.8 167.6 -7.8 -2.1 21.7 8 8 A F - 0 0 15 142,-0.2 -1,-0.1 -2,-0.2 142,-0.0 -0.612 50.6 -87.9 -80.4 145.2 -8.6 -5.6 20.4 9 9 A P - 0 0 102 0, 0.0 3,-0.2 0, 0.0 4,-0.2 -0.280 41.0-149.3 -45.5 132.4 -9.0 -8.4 22.9 10 10 A S >> + 0 0 18 1,-0.2 4,-2.1 2,-0.1 3,-0.6 0.387 65.0 102.6 -99.0 3.7 -5.5 -9.7 23.3 11 11 A G H 3> S+ 0 0 46 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.892 78.8 50.9 -60.0 -50.1 -6.0 -13.4 24.1 12 12 A K H 34 S+ 0 0 103 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.828 114.9 46.0 -57.7 -32.0 -5.2 -14.9 20.7 13 13 A V H X4 S+ 0 0 0 -3,-0.6 3,-1.7 -4,-0.2 -1,-0.2 0.849 103.4 61.1 -81.1 -36.6 -1.9 -12.9 20.8 14 14 A E H >< S+ 0 0 89 -4,-2.1 3,-1.6 1,-0.3 -2,-0.2 0.860 95.4 63.8 -55.6 -39.7 -0.9 -13.8 24.4 15 15 A G T 3< S+ 0 0 20 -4,-1.6 82,-0.3 1,-0.3 -1,-0.3 0.548 103.1 50.0 -63.3 -7.2 -0.8 -17.5 23.4 16 16 A C T < S+ 0 0 0 -3,-1.7 15,-2.8 81,-0.1 2,-0.5 0.216 81.6 111.7-115.5 9.4 2.1 -16.8 21.1 17 17 A M E < +A 30 0A 12 -3,-1.6 2,-0.3 13,-0.2 54,-0.2 -0.777 37.8 162.5 -93.2 130.1 4.4 -14.8 23.3 18 18 A V E -A 29 0A 0 11,-2.0 11,-3.0 -2,-0.5 102,-0.3 -0.867 35.0-111.9-134.6 171.5 7.7 -16.4 24.3 19 19 A Q E -AB 28 69A 34 50,-1.6 50,-1.5 -2,-0.3 2,-0.4 -0.803 23.4-165.0-104.2 143.2 11.1 -15.4 25.7 20 20 A V E -AB 27 68A 0 7,-3.2 7,-2.5 -2,-0.3 2,-0.4 -0.990 6.1-177.7-133.7 123.1 14.3 -15.5 23.7 21 21 A T E +AB 26 67A 24 46,-2.3 46,-2.3 -2,-0.4 2,-0.4 -0.969 4.4 178.1-118.7 133.1 17.8 -15.3 25.3 22 22 A C E > -AB 25 66A 5 3,-1.9 3,-1.7 -2,-0.4 2,-0.6 -0.927 69.8 -42.5-136.6 115.8 21.0 -15.3 23.4 23 23 A G T 3 S- 0 0 66 42,-0.6 20,-0.1 -2,-0.4 22,-0.0 -0.607 127.1 -23.2 62.7-111.8 24.1 -14.9 25.4 24 24 A T T 3 S+ 0 0 115 -2,-0.6 2,-0.6 -3,-0.1 -1,-0.2 0.344 114.3 96.1-115.6 1.1 23.1 -12.2 27.8 25 25 A T E < -A 22 0A 38 -3,-1.7 -3,-1.9 17,-0.4 2,-0.5 -0.856 50.3-168.1-102.4 121.9 20.3 -10.4 26.0 26 26 A T E +A 21 0A 47 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.925 19.8 145.7-108.7 134.2 16.7 -11.4 26.8 27 27 A L E -A 20 0A 1 -7,-2.5 -7,-3.2 -2,-0.5 2,-0.2 -0.916 45.1 -81.2-150.3-179.5 13.7 -10.2 24.7 28 28 A N E -A 19 0A 0 117,-2.3 2,-0.3 -2,-0.3 -9,-0.3 -0.574 36.5-168.2 -92.3 145.9 10.3 -11.3 23.4 29 29 A G E -A 18 0A 0 -11,-3.0 -11,-2.0 -2,-0.2 2,-0.5 -0.862 21.1-120.7-129.1 167.9 9.5 -13.6 20.4 30 30 A L E -AC 17 37A 0 7,-3.2 7,-2.4 -2,-0.3 2,-0.9 -0.931 20.4-156.7-117.9 115.9 6.5 -14.6 18.4 31 31 A W E + C 0 36A 19 -15,-2.8 2,-0.5 -2,-0.5 5,-0.2 -0.770 20.9 163.9-100.7 100.5 5.5 -18.3 18.3 32 32 A L E > - C 0 35A 0 3,-1.9 3,-1.9 -2,-0.9 2,-0.2 -0.970 67.2 -46.1-118.8 118.2 3.5 -19.3 15.3 33 33 A D T 3 S- 0 0 67 -2,-0.5 62,-2.6 62,-0.2 64,-0.1 -0.457 124.7 -21.8 59.8-121.4 3.3 -23.0 14.4 34 34 A D T 3 S+ 0 0 61 60,-0.3 57,-2.4 -2,-0.2 2,-0.3 0.069 122.5 87.0-106.9 25.0 6.9 -24.2 14.6 35 35 A T E < -CD 32 90A 23 -3,-1.9 -3,-1.9 55,-0.2 2,-0.4 -0.921 55.3-160.7-121.2 148.1 8.6 -20.8 14.1 36 36 A V E -CD 31 89A 0 53,-1.6 53,-2.8 -2,-0.3 2,-0.4 -1.000 12.0-159.2-124.9 125.1 9.5 -18.1 16.7 37 37 A Y E +CD 30 88A 25 -7,-2.4 -7,-3.2 -2,-0.4 51,-0.2 -0.891 22.7 150.4-105.2 138.8 10.1 -14.6 15.3 38 38 A C E - D 0 87A 0 49,-1.5 49,-2.5 -2,-0.4 2,-0.2 -0.948 51.3 -73.2-153.6 168.7 12.1 -12.0 17.2 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.2 0, 0.0 47,-0.2 -0.480 37.0-135.6 -65.6 140.9 14.4 -8.9 16.6 40 40 A R G > S+ 0 0 46 45,-2.5 3,-2.5 1,-0.3 46,-0.1 0.803 95.5 80.1 -71.5 -25.5 17.8 -9.9 15.3 41 41 A H G > + 0 0 7 44,-0.4 3,-1.4 1,-0.3 -1,-0.3 0.462 68.0 88.2 -64.7 1.2 19.6 -7.5 17.7 42 42 A V G < S+ 0 0 0 -3,-1.2 -17,-0.4 1,-0.3 -1,-0.3 0.728 81.2 61.1 -64.8 -23.6 19.1 -10.2 20.3 43 43 A I G < S+ 0 0 5 -3,-2.5 2,-0.4 -4,-0.1 -1,-0.3 0.228 92.6 94.1 -89.0 13.0 22.4 -11.6 19.0 44 44 A C < - 0 0 5 -3,-1.4 2,-0.2 8,-0.0 -22,-0.1 -0.859 57.7-155.1-111.3 141.7 24.2 -8.3 20.1 45 45 A T > - 0 0 62 -2,-0.4 4,-1.5 -22,-0.0 -2,-0.0 -0.522 45.5 -91.4 -93.1 174.8 26.1 -7.2 23.2 46 46 A A H >> S+ 0 0 87 1,-0.2 4,-0.6 2,-0.2 3,-0.6 0.921 129.6 48.0 -50.2 -53.1 26.4 -3.6 24.2 47 47 A E H >4 S+ 0 0 165 1,-0.2 3,-0.6 2,-0.2 -1,-0.2 0.880 110.5 54.4 -53.0 -43.9 29.7 -3.2 22.3 48 48 A D H 34 S+ 0 0 48 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.759 89.0 75.5 -65.6 -32.3 28.0 -4.8 19.2 49 49 A M H << S+ 0 0 21 -4,-1.5 140,-2.0 -3,-0.6 2,-0.5 0.816 88.0 63.4 -61.5 -35.1 25.0 -2.5 19.0 50 50 A L S << S- 0 0 80 -4,-0.6 140,-0.1 -3,-0.6 138,-0.0 -0.804 125.3 -2.8 -78.3 127.3 27.1 0.3 17.6 51 51 A N S S+ 0 0 129 -2,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.802 86.0 175.5 68.7 37.4 28.4 -0.9 14.2 52 52 A P - 0 0 23 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 -0.478 24.9-158.2 -78.4 148.1 27.1 -4.5 14.0 53 53 A N > - 0 0 94 -2,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.956 8.7-168.5-113.8 106.0 27.4 -6.8 11.1 54 54 A Y H > S+ 0 0 9 -2,-0.5 4,-3.1 2,-0.2 5,-0.2 0.843 82.5 57.6 -69.3 -34.3 24.6 -9.3 11.6 55 55 A E H > S+ 0 0 158 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.989 113.9 40.0 -52.1 -59.9 25.8 -11.7 8.9 56 56 A D H > S+ 0 0 80 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.842 118.5 47.7 -60.1 -37.8 29.2 -12.0 10.7 57 57 A L H < S+ 0 0 27 -4,-2.4 3,-0.5 2,-0.2 -1,-0.2 0.874 112.8 47.8 -74.3 -36.1 27.5 -12.1 14.1 58 58 A L H >< S+ 0 0 18 -4,-3.1 3,-1.8 1,-0.2 -2,-0.2 0.908 101.6 60.8 -74.5 -43.8 24.9 -14.6 13.2 59 59 A I H 3< S+ 0 0 147 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.685 95.9 66.1 -53.8 -21.1 27.3 -17.1 11.5 60 60 A R T 3< S+ 0 0 181 -4,-0.5 2,-0.4 -3,-0.5 -1,-0.3 0.194 94.9 81.4 -82.5 14.0 29.1 -17.3 15.0 61 61 A K < - 0 0 62 -3,-1.8 2,-0.2 2,-0.0 -18,-0.0 -0.936 60.4-159.4-127.5 144.3 25.9 -18.9 16.4 62 62 A S > - 0 0 38 -2,-0.4 3,-1.7 17,-0.0 4,-0.4 -0.629 43.6 -93.7-105.4 171.1 24.4 -22.4 16.5 63 63 A N G > S+ 0 0 51 1,-0.2 3,-0.8 -2,-0.2 14,-0.3 0.809 127.1 52.9 -45.1 -36.5 20.9 -23.6 17.1 64 64 A H G 3 S+ 0 0 166 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.374 85.9 79.3 -96.5 5.9 21.7 -24.0 20.7 65 65 A S G < S+ 0 0 36 -3,-1.7 -42,-0.6 -43,-0.1 2,-0.5 0.716 89.2 74.1 -69.3 -23.1 23.1 -20.5 21.1 66 66 A F E < -B 22 0A 9 -3,-0.8 2,-0.5 -4,-0.4 11,-0.4 -0.805 64.7-167.0-101.1 130.3 19.3 -19.6 21.3 67 67 A L E -B 21 0A 70 -46,-2.3 -46,-2.3 -2,-0.5 2,-0.4 -0.967 8.2-176.6-114.3 122.3 17.2 -20.3 24.3 68 68 A V E -BE 20 75A 0 7,-1.0 7,-3.5 -2,-0.5 2,-0.5 -0.987 3.1-169.3-125.6 128.9 13.3 -20.1 23.9 69 69 A Q E -BE 19 74A 44 -50,-1.5 -50,-1.6 -2,-0.4 2,-0.8 -0.958 11.8-164.2-124.7 120.4 10.9 -20.5 26.8 70 70 A A E > S- E 0 73A 16 3,-2.8 3,-1.6 -2,-0.5 2,-0.6 -0.864 73.1 -53.4-105.6 100.7 7.1 -20.9 26.5 71 71 A G T 3 S- 0 0 71 -2,-0.8 -52,-0.1 1,-0.3 -2,-0.0 -0.604 122.1 -22.7 66.8-114.7 5.7 -20.2 30.0 72 72 A N T 3 S+ 0 0 165 -2,-0.6 2,-0.4 2,-0.1 -1,-0.3 0.717 120.5 93.6 -91.7 -25.3 7.7 -22.7 32.1 73 73 A V E < S-E 70 0A 93 -3,-1.6 -3,-2.8 1,-0.1 2,-0.2 -0.567 70.3-131.7 -89.4 125.7 8.6 -25.1 29.3 74 74 A Q E -E 69 0A 105 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.495 16.3-154.2 -69.6 133.1 11.9 -24.9 27.2 75 75 A L E -E 68 0A 8 -7,-3.5 -7,-1.0 -2,-0.2 2,-0.4 -0.925 14.4-132.1-109.6 136.9 11.5 -25.1 23.5 76 76 A R - 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0 0 69 2,-0.2 -1,-0.1 1,-0.1 4,-0.1 -0.363 22.3-137.6 -56.7 142.6 -23.7 3.1 16.6 302 302 A G S S+ 0 0 61 1,-0.1 2,-0.5 -4,-0.1 -1,-0.1 0.556 94.2 70.9 -72.4 -11.1 -24.9 2.3 13.1 303 303 A V S S- 0 0 112 -90,-0.0 -2,-0.2 -46,-0.0 -1,-0.1 -0.944 85.0-132.5-116.2 120.7 -27.8 4.7 14.1 304 304 A T - 0 0 22 -2,-0.5 2,-1.4 -48,-0.3 -90,-0.2 -0.362 16.4-124.1 -69.9 142.3 -27.2 8.4 14.5 305 305 A F 0 0 154 -92,-2.0 -1,-0.1 -93,-0.4 -2,-0.0 -0.757 360.0 360.0 -82.2 88.1 -28.5 10.3 17.5 306 306 A Q 0 0 218 -2,-1.4 -49,-0.0 -92,-0.0 -93,-0.0 -0.197 360.0 360.0 -70.4 360.0 -30.4 12.7 15.3 307 !* 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 D 0 0 125 0, 0.0 -117,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 162.2 21.4 8.4 20.4 309 2 H S - 0 0 3 -119,-1.0 2,-0.3 -142,-0.1 -142,-0.2 -0.403 360.0-138.9 -91.0 173.2 18.8 5.7 19.9 310 3 H F B -M 166 0B 122 -144,-2.4 -144,-2.5 -2,-0.1 2,-1.1 -0.899 7.8-143.3-146.3 114.5 18.3 2.5 22.1 311 4 H D 0 0 15 -2,-0.3 -146,-0.2 -146,-0.2 -166,-0.1 -0.172 360.0 360.0 -77.6 87.2 17.5 -1.0 20.9 312 5 H X 0 0 17 -2,-1.1 -170,-0.2 -168,-0.1 -1,-0.1 0.853 360.0 360.0 -74.3 360.0 15.0 -2.2 23.9