==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-DEC-11 3V3M . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.JACOBS,V.GRUM-TOKARS,Y.ZHOU,M.TURLINGTON,S.A.SALDANHA,P.CH . 305 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 61.3 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 22.3 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 . 26 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.8 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 0 161 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 176.0 -16.0 -20.3 -2.1 2 2 A G - 0 0 44 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.178 360.0-129.6 98.5 162.8 -12.5 -19.3 -1.0 3 3 A F + 0 0 30 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.829 30.1 168.5-155.5 119.1 -9.3 -19.3 -3.0 4 4 A R - 0 0 194 -2,-0.3 2,-0.6 295,-0.0 295,-0.0 -0.918 47.2-100.1-130.6 149.4 -6.1 -20.8 -1.8 5 5 A K - 0 0 86 -2,-0.3 2,-0.5 122,-0.0 122,-0.1 -0.618 55.9-165.0 -66.2 115.7 -2.7 -21.7 -3.1 6 6 A M - 0 0 102 -2,-0.6 2,-0.2 120,-0.1 120,-0.1 -0.931 15.5-161.0-121.1 129.8 -3.5 -25.4 -3.5 7 7 A A - 0 0 34 -2,-0.5 120,-0.1 118,-0.1 3,-0.1 -0.628 31.2-100.4 -98.0 162.5 -1.1 -28.2 -4.1 8 8 A F - 0 0 26 142,-0.2 -1,-0.1 -2,-0.2 142,-0.0 -0.530 52.0 -87.1 -72.6 147.7 -2.0 -31.7 -5.5 9 9 A P - 0 0 108 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.357 40.9-150.7 -54.6 137.6 -2.4 -34.5 -3.0 10 10 A S >> + 0 0 17 1,-0.2 4,-2.8 2,-0.1 3,-1.1 0.482 65.0 103.4 -99.0 -6.8 1.2 -35.9 -2.5 11 11 A G H 3> S+ 0 0 47 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.818 80.0 52.4 -46.1 -43.7 0.6 -39.6 -1.6 12 12 A K H 34 S+ 0 0 78 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.836 115.1 41.6 -67.3 -32.4 1.6 -40.9 -5.1 13 13 A V H X4 S+ 0 0 0 -3,-1.1 3,-2.2 1,-0.2 4,-0.4 0.880 107.3 61.5 -82.3 -40.8 4.9 -39.1 -5.0 14 14 A E H >< S+ 0 0 87 -4,-2.8 3,-1.4 1,-0.3 -2,-0.2 0.862 98.2 57.8 -49.3 -44.1 5.6 -39.9 -1.3 15 15 A G T 3< S+ 0 0 22 -4,-1.7 82,-0.3 1,-0.2 -1,-0.3 0.459 106.1 52.5 -69.8 -0.6 5.6 -43.6 -2.2 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.3 81,-0.0 2,-0.3 0.426 82.6 109.7-109.3 -5.2 8.4 -42.9 -4.7 17 17 A M E < +A 30 0A 14 -3,-1.4 2,-0.3 -4,-0.4 54,-0.2 -0.577 39.0 164.0 -83.6 132.6 10.8 -41.0 -2.4 18 18 A V E -A 29 0A 1 11,-2.4 11,-2.9 -2,-0.3 2,-0.4 -0.859 36.3-109.7-135.0 172.6 14.1 -42.7 -1.4 19 19 A Q E -AB 28 69A 34 50,-2.4 50,-2.1 -2,-0.3 2,-0.4 -0.886 26.5-165.4-104.8 134.4 17.5 -41.7 0.1 20 20 A V E -AB 27 68A 0 7,-3.2 7,-2.3 -2,-0.4 2,-0.4 -0.994 7.5-176.1-123.3 126.3 20.6 -41.9 -2.1 21 21 A T E +AB 26 67A 17 46,-2.7 46,-2.8 -2,-0.4 2,-0.4 -0.979 13.2 177.1-125.5 130.2 24.1 -41.8 -0.5 22 22 A C E > -AB 25 66A 6 3,-2.2 3,-2.3 -2,-0.4 44,-0.1 -0.985 69.7 -49.5-128.2 117.9 27.5 -41.7 -2.2 23 23 A G T 3 S- 0 0 67 42,-0.5 20,-0.0 -2,-0.4 44,-0.0 -0.341 124.1 -16.2 56.5-125.0 30.4 -41.4 0.3 24 24 A T T 3 S+ 0 0 131 -3,-0.1 2,-0.5 -2,-0.1 -1,-0.3 0.441 118.1 94.0 -87.8 -3.2 29.6 -38.6 2.7 25 25 A T E < -A 22 0A 44 -3,-2.3 -3,-2.2 17,-0.2 2,-0.4 -0.808 49.9-179.1 -98.5 129.9 26.9 -37.0 0.6 26 26 A T E +A 21 0A 49 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.981 13.2 143.9-123.4 141.2 23.2 -37.8 1.1 27 27 A L E -A 20 0A 4 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.2 -0.888 47.0 -72.1-155.3-173.0 20.2 -36.5 -0.8 28 28 A N E -A 19 0A 0 117,-2.6 2,-0.3 -2,-0.3 -9,-0.2 -0.606 37.3-165.2 -94.7 147.6 16.8 -37.6 -2.1 29 29 A G E -A 18 0A 0 -11,-2.9 -11,-2.4 -2,-0.2 2,-0.5 -0.895 18.2-128.3-126.6 161.5 16.1 -40.0 -5.1 30 30 A L E -AC 17 37A 0 7,-2.7 7,-2.9 -2,-0.3 2,-0.8 -0.943 20.0-156.7-115.6 118.2 12.9 -40.8 -7.1 31 31 A W E + C 0 36A 20 -15,-3.3 2,-0.4 -2,-0.5 5,-0.2 -0.823 20.7 163.8-105.6 105.2 12.1 -44.5 -7.4 32 32 A L E > - C 0 35A 0 3,-2.5 3,-2.3 -2,-0.8 -2,-0.1 -0.985 65.8 -41.6-124.4 127.5 9.9 -45.4 -10.4 33 33 A D T 3 S- 0 0 72 -2,-0.4 62,-2.8 62,-0.4 64,-0.1 -0.372 125.7 -25.0 50.2-124.8 9.6 -49.0 -11.6 34 34 A D T 3 S+ 0 0 63 60,-0.3 57,-2.3 58,-0.1 2,-0.4 0.038 121.7 89.3-103.9 28.7 13.2 -50.3 -11.3 35 35 A T E < -CD 32 90A 9 -3,-2.3 -3,-2.5 55,-0.2 2,-0.5 -0.972 55.4-158.6-124.9 138.5 15.0 -47.0 -11.6 36 36 A V E -CD 31 89A 0 53,-2.8 53,-3.0 -2,-0.4 2,-0.4 -0.978 14.6-156.5-112.4 123.2 16.1 -44.4 -9.0 37 37 A Y E +CD 30 88A 10 -7,-2.9 -7,-2.7 -2,-0.5 51,-0.2 -0.840 23.2 154.9 -98.7 135.2 16.6 -40.9 -10.3 38 38 A C E - D 0 87A 0 49,-1.9 49,-3.0 -2,-0.4 -9,-0.1 -0.982 48.8 -80.6-152.1 162.9 18.8 -38.4 -8.5 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.451 34.8-137.0 -62.0 135.8 21.0 -35.3 -8.9 40 40 A R G > S+ 0 0 43 45,-2.4 3,-2.4 1,-0.3 4,-0.2 0.776 94.9 81.7 -67.7 -24.1 24.4 -36.2 -10.3 41 41 A H G > + 0 0 41 44,-0.4 3,-1.2 1,-0.3 -1,-0.3 0.544 67.7 87.0 -62.0 -2.2 26.1 -33.8 -7.9 42 42 A V G < S+ 0 0 1 -3,-1.3 -1,-0.3 1,-0.2 -17,-0.2 0.793 88.0 50.7 -61.2 -28.0 25.7 -36.6 -5.3 43 43 A I G < S+ 0 0 5 -3,-2.4 -1,-0.2 -4,-0.1 2,-0.2 0.430 84.7 120.4 -91.1 0.4 29.1 -37.8 -6.6 44 44 A C < - 0 0 19 -3,-1.2 2,-0.1 -4,-0.2 5,-0.1 -0.467 65.6-122.7 -71.3 131.1 30.8 -34.4 -6.2 45 45 A T - 0 0 58 3,-0.3 3,-0.5 -2,-0.2 -1,-0.1 -0.442 9.6-132.8 -69.8 144.8 33.8 -34.3 -3.9 46 46 A A S S+ 0 0 67 1,-0.2 3,-0.4 -2,-0.1 -1,-0.1 0.749 102.3 70.3 -65.4 -23.7 33.6 -31.8 -1.0 47 47 A E S S+ 0 0 166 1,-0.3 2,-0.2 2,-0.1 -1,-0.2 0.817 112.5 17.0 -68.0 -38.6 37.1 -30.7 -2.0 48 48 A D + 0 0 59 -3,-0.5 -3,-0.3 1,-0.1 -1,-0.3 -0.699 50.7 154.5-143.2 92.8 36.1 -29.0 -5.3 49 49 A M S S+ 0 0 95 -3,-0.4 140,-2.4 -2,-0.2 -1,-0.1 0.566 78.7 73.0 -77.8 -10.1 32.5 -28.0 -6.0 50 50 A L S S+ 0 0 111 138,-0.2 -1,-0.1 1,-0.2 -2,-0.1 0.919 109.8 13.6 -72.3 -50.0 34.3 -25.5 -8.3 51 51 A N S S+ 0 0 132 137,-0.1 2,-0.2 2,-0.0 -1,-0.2 -0.351 76.0 166.3-131.3 55.9 35.5 -27.6 -11.2 52 52 A P - 0 0 18 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.498 25.0-154.9 -77.5 137.4 33.9 -31.1 -11.2 53 53 A N > - 0 0 94 -2,-0.2 4,-3.2 1,-0.1 5,-0.2 -0.908 10.3-169.1-106.1 100.0 34.2 -33.4 -14.2 54 54 A Y H > S+ 0 0 12 -2,-0.7 4,-2.6 1,-0.2 -1,-0.1 0.834 84.6 53.0 -65.9 -34.8 31.2 -35.6 -13.9 55 55 A E H > S+ 0 0 144 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.938 116.0 42.5 -60.2 -45.3 32.2 -38.0 -16.6 56 56 A D H > S+ 0 0 68 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.869 114.9 48.4 -70.0 -41.4 35.5 -38.4 -14.7 57 57 A L H < S+ 0 0 27 -4,-3.2 3,-0.3 1,-0.2 -1,-0.2 0.871 111.7 52.8 -66.2 -35.2 34.0 -38.5 -11.3 58 58 A L H >< S+ 0 0 16 -4,-2.6 3,-1.8 -5,-0.2 -2,-0.2 0.843 98.9 58.0 -73.0 -36.6 31.5 -41.1 -12.5 59 59 A I H 3< S+ 0 0 121 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.775 98.5 64.5 -63.5 -25.7 33.9 -43.8 -14.0 60 60 A R T 3< S+ 0 0 181 -4,-0.7 2,-0.3 -3,-0.3 -1,-0.3 0.457 95.0 79.0 -72.3 -4.1 35.6 -44.0 -10.6 61 61 A K < - 0 0 52 -3,-1.8 2,-0.2 -4,-0.0 -18,-0.0 -0.810 60.0-161.9-109.9 147.6 32.3 -45.4 -9.2 62 62 A S > - 0 0 38 -2,-0.3 3,-0.7 17,-0.0 4,-0.3 -0.549 42.6 -93.2-107.5-179.3 30.7 -48.8 -9.2 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.3 -2,-0.2 14,-0.2 0.880 125.6 53.4 -59.1 -40.3 27.1 -49.9 -8.6 64 64 A H G 3 S+ 0 0 168 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.536 88.2 78.2 -80.9 -4.6 27.9 -50.6 -4.9 65 65 A S G < S+ 0 0 35 -3,-0.7 -42,-0.5 -43,-0.1 2,-0.5 0.730 87.0 74.7 -64.4 -22.5 29.3 -47.1 -4.5 66 66 A F E < -B 22 0A 7 -3,-1.3 2,-0.5 -4,-0.3 11,-0.4 -0.829 66.9-162.0-103.1 121.6 25.6 -46.1 -4.3 67 67 A L E -B 21 0A 79 -46,-2.8 -46,-2.7 -2,-0.5 2,-0.5 -0.916 11.5-175.0 -98.7 123.9 23.6 -46.7 -1.2 68 68 A V E -BE 20 75A 0 7,-0.6 7,-3.3 -2,-0.5 2,-0.5 -0.988 0.9-173.6-121.0 124.4 19.8 -46.5 -1.8 69 69 A Q E -BE 19 74A 52 -50,-2.1 -50,-2.4 -2,-0.5 2,-0.7 -0.975 14.5-172.1-123.3 124.8 17.2 -46.8 1.0 70 70 A A E > S- E 0 73A 18 3,-2.4 3,-2.2 -2,-0.5 2,-0.1 -0.960 74.0 -51.9-106.0 109.8 13.5 -47.0 0.8 71 71 A G T 3 S- 0 0 71 -2,-0.7 -52,-0.1 1,-0.3 50,-0.0 -0.389 120.9 -23.7 58.6-124.8 12.2 -46.7 4.4 72 72 A N T 3 S+ 0 0 169 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.003 120.3 98.0-103.6 26.9 14.1 -49.4 6.3 73 73 A V E < -E 70 0A 91 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.962 67.2-139.0-116.6 129.6 14.8 -51.5 3.2 74 74 A Q E -E 69 0A 100 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.746 13.1-147.5 -87.2 132.1 18.1 -51.3 1.3 75 75 A L E -E 68 0A 5 -7,-3.3 -7,-0.6 -2,-0.4 2,-0.4 -0.897 13.5-133.6-103.1 118.5 17.9 -51.3 -2.5 76 76 A R - 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0 0 67 1,-0.1 -1,-0.1 -2,-0.1 4,-0.1 -0.301 24.6-135.9 -58.9 148.4 -16.8 -23.1 -9.2 302 302 A G S S+ 0 0 64 1,-0.1 -1,-0.1 -4,-0.1 -2,-0.0 0.441 95.0 63.6 -83.9 -1.5 -18.0 -23.6 -12.7 303 303 A V S S- 0 0 119 -90,-0.0 -1,-0.1 -46,-0.0 -3,-0.0 0.968 90.2-133.2 -89.1 -59.9 -21.0 -21.4 -12.1 304 304 A T 0 0 39 -91,-0.2 -90,-0.2 1,-0.1 -91,-0.1 0.437 360.0 360.0 98.8 119.3 -20.0 -17.8 -11.2 305 305 A F 0 0 199 -92,-2.6 -1,-0.1 -93,-0.2 -91,-0.0 -0.594 360.0 360.0 -74.5 360.0 -21.4 -15.8 -8.3