==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-JAN-11 3ATW . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR K.AKAJI,H.KONNO,H.MITSUI,K.TERUYA,Y.HATTORI,T.OZAKI,M.KUSUNO . 608 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25626.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 404 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 148 24.3 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 . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 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 . 59 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 5 3 1 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 0 PARALLEL BRIDGES PER LADDER . 10 2 8 2 2 6 0 2 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 2 0 0 0 2 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 48 0, 0.0 440,-2.3 0, 0.0 213,-0.1 0.000 360.0 360.0 360.0 177.6 -20.3 -14.2 8.2 2 2 A G - 0 0 21 438,-0.2 2,-0.4 212,-0.1 438,-0.1 0.228 360.0-131.3 90.5 144.6 -19.6 -11.9 5.2 3 3 A F + 0 0 27 437,-0.1 2,-0.3 436,-0.1 -1,-0.1 -0.970 29.5 172.0-137.4 116.8 -16.2 -10.9 3.7 4 4 A R - 0 0 35 -2,-0.4 2,-0.4 425,-0.0 425,-0.1 -0.886 44.7 -96.5-124.7 148.2 -15.4 -7.2 2.9 5 5 A K - 0 0 64 -2,-0.3 2,-0.5 423,-0.1 423,-0.4 -0.548 55.3-164.1 -57.3 119.8 -12.4 -5.2 1.8 6 6 A M - 0 0 9 -2,-0.4 2,-0.2 421,-0.1 421,-0.2 -0.965 17.1-164.1-128.6 125.2 -11.3 -4.0 5.2 7 7 A A B -A 426 0A 3 419,-2.6 419,-2.9 -2,-0.5 120,-0.1 -0.650 33.3-101.3 -94.9 154.8 -8.9 -1.2 6.1 8 8 A F - 0 0 16 142,-0.3 417,-0.2 -2,-0.2 2,-0.1 -0.362 53.8 -82.0 -65.5 155.1 -7.3 -0.8 9.6 9 9 A P - 0 0 12 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.478 43.8-154.5 -56.7 132.1 -8.9 1.8 11.9 10 10 A S >> + 0 0 0 1,-0.2 4,-2.2 -2,-0.1 3,-0.8 0.457 62.7 104.5 -98.0 -3.0 -7.3 5.1 10.7 11 11 A G H 3> S+ 0 0 19 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.838 79.4 51.2 -43.8 -49.6 -7.6 7.2 13.9 12 12 A K H 34 S+ 0 0 98 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.841 113.3 45.4 -64.6 -33.6 -3.9 6.9 14.8 13 13 A V H X4 S+ 0 0 1 -3,-0.8 3,-1.7 -4,-0.2 4,-0.5 0.850 105.2 62.2 -76.1 -36.2 -2.8 8.0 11.3 14 14 A E H >< S+ 0 0 28 -4,-2.2 3,-1.4 1,-0.3 -2,-0.2 0.886 97.6 56.3 -56.1 -43.6 -5.4 10.9 11.2 15 15 A G T 3< S+ 0 0 20 -4,-1.6 82,-0.3 1,-0.3 -1,-0.3 0.375 105.7 54.5 -73.0 5.8 -3.8 12.7 14.2 16 16 A C T < S+ 0 0 1 -3,-1.7 15,-3.3 82,-0.0 2,-0.4 0.461 83.3 106.3-111.0 -12.3 -0.5 12.7 12.2 17 17 A M E < +K 30 0B 16 -3,-1.4 2,-0.2 -4,-0.5 13,-0.2 -0.609 41.8 164.2 -80.5 127.7 -1.8 14.4 9.1 18 18 A V E -K 29 0B 2 11,-2.3 11,-2.5 -2,-0.4 2,-0.4 -0.813 36.7-106.1-129.8 171.8 -0.9 18.0 8.5 19 19 A Q E -KL 28 69B 38 50,-2.7 50,-2.2 -2,-0.2 2,-0.4 -0.858 28.0-165.0-104.4 136.1 -0.9 20.5 5.6 20 20 A V E -KL 27 68B 0 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.985 6.3-175.0-127.5 122.8 2.4 21.5 3.8 21 21 A T E +KL 26 67B 16 46,-2.8 46,-2.9 -2,-0.4 2,-0.4 -0.964 12.6 170.4-123.0 130.0 2.6 24.5 1.5 22 22 A C E > S-K 25 0B 5 3,-2.0 3,-1.6 -2,-0.4 2,-0.2 -0.950 70.5 -42.7-135.2 115.9 5.5 25.7 -0.6 23 23 A G T 3 S- 0 0 63 42,-0.5 22,-0.1 -2,-0.4 20,-0.1 -0.482 124.4 -21.2 66.0-128.0 4.7 28.5 -3.1 24 24 A T T 3 S+ 0 0 151 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.106 117.0 98.8 -99.2 18.9 1.4 27.8 -4.8 25 25 A T E < -K 22 0B 36 -3,-1.6 -3,-2.0 17,-0.2 2,-0.4 -0.935 47.6-176.5-111.4 128.1 1.5 24.0 -4.0 26 26 A T E +K 21 0B 46 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.990 18.4 144.1-122.9 128.0 -0.4 22.5 -1.1 27 27 A L E -K 20 0B 2 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.3 -0.813 45.8 -71.7-147.1-172.2 -0.2 18.8 -0.3 28 28 A N E -K 19 0B 0 117,-3.3 2,-0.3 -2,-0.2 -9,-0.2 -0.632 33.9-163.1-101.2 146.7 -0.1 16.5 2.8 29 29 A G E -K 18 0B 0 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.6 -0.919 17.3-134.3-124.5 150.1 2.5 15.9 5.4 30 30 A L E -KM 17 37B 0 7,-2.7 7,-2.6 -2,-0.3 2,-0.7 -0.935 22.2-157.5-105.5 114.4 3.1 13.2 8.0 31 31 A W E + M 0 36B 17 -15,-3.3 2,-0.4 -2,-0.6 5,-0.2 -0.826 20.5 164.4-102.3 108.2 3.9 14.6 11.4 32 32 A L E > - M 0 35B 0 3,-2.5 3,-2.3 -2,-0.7 2,-0.1 -0.992 65.2 -39.1-128.9 126.4 5.8 12.3 13.8 33 33 A D T 3 S- 0 0 67 -2,-0.4 62,-2.7 62,-0.3 64,-0.1 -0.416 125.1 -28.4 52.7-126.3 7.5 13.6 16.9 34 34 A D T 3 S+ 0 0 57 60,-0.3 57,-3.1 -2,-0.1 2,-0.4 0.140 121.0 93.2-103.5 22.3 9.1 16.9 15.7 35 35 A T E < -MN 32 90B 7 -3,-2.3 -3,-2.5 55,-0.2 2,-0.5 -0.921 55.0-158.9-117.4 139.4 9.5 15.9 12.0 36 36 A V E -MN 31 89B 0 53,-3.0 53,-2.9 -2,-0.4 2,-0.4 -0.972 10.6-160.4-117.6 119.4 7.1 16.4 9.0 37 37 A Y E +MN 30 88B 7 -7,-2.6 -7,-2.7 -2,-0.5 51,-0.2 -0.818 22.4 150.1 -98.4 135.0 7.5 14.2 6.0 38 38 A C E - N 0 87B 0 49,-1.3 49,-2.6 -2,-0.4 -9,-0.1 -0.970 53.6 -77.2-153.5 161.3 6.1 15.1 2.5 39 39 A P E > - N 0 86B 0 0, 0.0 3,-1.1 0, 0.0 47,-0.3 -0.399 38.3-133.7 -62.8 140.6 7.0 14.5 -1.1 40 40 A R G > S+ 0 0 43 45,-2.6 3,-2.0 1,-0.3 4,-0.2 0.719 94.8 81.4 -69.9 -21.5 9.9 16.6 -2.2 41 41 A H G > + 0 0 3 44,-0.4 3,-1.0 1,-0.3 -1,-0.3 0.497 67.8 89.2 -65.1 0.1 8.3 17.7 -5.5 42 42 A V G < S+ 0 0 1 -3,-1.1 -1,-0.3 1,-0.2 -17,-0.2 0.691 82.5 57.1 -64.6 -21.9 6.4 20.3 -3.3 43 43 A I G < S+ 0 0 4 -3,-2.0 -1,-0.2 -4,-0.1 2,-0.2 0.561 88.8 102.0 -86.9 -11.6 9.4 22.7 -4.0 44 44 A C < - 0 0 5 -3,-1.0 2,-0.2 -4,-0.2 -22,-0.1 -0.504 60.9-147.2 -76.5 138.2 8.9 22.4 -7.8 45 45 A T > - 0 0 58 -2,-0.2 4,-2.2 -22,-0.1 3,-0.2 -0.555 42.7 -93.4 -86.6 166.9 7.3 25.0 -10.0 46 46 A A T 4 S+ 0 0 74 1,-0.2 4,-0.4 -2,-0.2 -1,-0.1 0.878 130.4 46.1 -47.7 -46.3 5.4 23.8 -13.1 47 47 A E T >> S+ 0 0 131 1,-0.2 3,-1.0 2,-0.2 4,-0.6 0.854 108.7 55.8 -67.3 -37.3 8.5 24.3 -15.2 48 48 A D G >4 S+ 0 0 45 1,-0.2 3,-1.1 -3,-0.2 -2,-0.2 0.900 94.3 68.5 -59.0 -43.6 10.8 22.5 -12.6 49 49 A M G 3< S+ 0 0 32 -4,-2.2 140,-3.1 1,-0.2 -1,-0.2 0.713 91.6 63.7 -48.9 -26.2 8.5 19.4 -12.7 50 50 A L G <4 S- 0 0 106 -3,-1.0 -1,-0.2 -4,-0.4 -2,-0.2 0.889 130.7 -8.1 -71.0 -44.4 9.8 18.8 -16.2 51 51 A N S << S- 0 0 141 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 -0.413 85.2-172.3-151.7 68.6 13.5 18.2 -15.4 52 52 A P - 0 0 20 0, 0.0 2,-0.5 0, 0.0 3,-0.1 -0.265 22.4-157.1 -72.9 148.4 14.1 19.0 -11.7 53 53 A N > - 0 0 85 1,-0.1 4,-2.5 2,-0.0 5,-0.1 -0.901 15.8-172.0-116.5 99.7 17.4 19.2 -9.9 54 54 A Y H > S+ 0 0 14 -2,-0.5 4,-2.6 2,-0.2 5,-0.2 0.813 79.9 51.6 -67.1 -38.2 16.3 18.7 -6.4 55 55 A E H > S+ 0 0 121 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.946 114.6 45.7 -61.7 -47.8 19.5 19.4 -4.6 56 56 A D H > S+ 0 0 67 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.890 114.2 48.8 -57.5 -43.7 19.7 22.6 -6.5 57 57 A L H < S+ 0 0 17 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.881 111.0 49.8 -69.2 -36.7 16.1 23.4 -5.8 58 58 A L H >< S+ 0 0 11 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.836 105.8 53.1 -74.7 -36.9 16.4 22.7 -2.1 59 59 A I H 3< S+ 0 0 132 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.802 103.7 59.5 -65.9 -27.0 19.5 24.8 -1.3 60 60 A R T 3< S+ 0 0 172 -4,-1.0 -1,-0.2 -5,-0.2 2,-0.2 0.455 100.7 73.8 -80.3 0.1 17.6 27.8 -2.9 61 61 A K < - 0 0 67 -3,-1.2 2,-0.2 -4,-0.1 -18,-0.0 -0.670 64.4-159.9-108.9 163.4 14.9 27.4 -0.3 62 62 A S > - 0 0 34 -2,-0.2 3,-1.1 17,-0.0 4,-0.3 -0.750 40.1 -88.6-131.6-178.8 14.8 28.3 3.4 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.0 -2,-0.2 14,-0.2 0.835 125.7 54.1 -59.5 -36.2 12.8 27.4 6.6 64 64 A H G 3 S+ 0 0 163 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.540 89.9 77.5 -77.9 -7.1 10.2 30.2 5.8 65 65 A S G < S+ 0 0 29 -3,-1.1 -42,-0.5 -43,-0.1 2,-0.5 0.657 89.8 68.1 -69.8 -18.0 9.7 28.7 2.3 66 66 A F < - 0 0 6 -3,-1.0 2,-0.6 -4,-0.3 11,-0.3 -0.918 64.4-164.1-113.6 128.3 7.5 26.0 4.0 67 67 A L E -L 21 0B 81 -46,-2.9 -46,-2.8 -2,-0.5 2,-0.5 -0.953 9.9-172.5-109.2 118.7 4.1 26.6 5.7 68 68 A V E -LO 20 75B 0 7,-0.8 7,-3.4 -2,-0.6 2,-0.4 -0.961 1.9-173.4-115.0 123.1 3.0 23.7 7.9 69 69 A Q E -LO 19 74B 52 -50,-2.2 -50,-2.7 -2,-0.5 2,-0.6 -0.973 14.0-169.3-122.9 126.1 -0.5 23.7 9.4 70 70 A A E > S- O 0 73B 19 3,-2.9 3,-1.9 -2,-0.4 2,-0.4 -0.946 79.9 -41.8-111.2 106.6 -2.0 21.3 12.0 71 71 A G T 3 S- 0 0 76 -2,-0.6 -52,-0.1 1,-0.3 -2,-0.0 -0.639 121.1 -38.8 65.6-125.9 -5.7 22.1 12.1 72 72 A N T 3 S+ 0 0 147 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.3 0.358 116.7 110.7-105.3 1.8 -5.5 25.9 12.0 73 73 A V E < -O 70 0B 90 -3,-1.9 -3,-2.9 1,-0.0 2,-0.4 -0.648 68.4-132.2 -76.9 126.5 -2.5 26.0 14.3 74 74 A Q E -O 69 0B 100 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.2 -0.688 14.4-148.8 -81.0 127.4 0.6 27.1 12.4 75 75 A L E -O 68 0B 8 -7,-3.4 -7,-0.8 -2,-0.4 2,-0.5 -0.879 14.8-130.2 -99.1 127.8 3.7 25.0 13.0 76 76 A R - 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0 0 27 -2,-0.3 2,-0.2 2,-0.0 -83,-0.1 -0.685 28.7-132.7 -85.6 124.4 -23.3 -5.2 -12.7 589 288 B E + 0 0 54 -2,-0.5 -81,-0.3 -84,-0.1 -80,-0.1 -0.556 26.2 175.2 -74.7 135.5 -22.0 -3.5 -9.5 590 289 B D + 0 0 16 -2,-0.2 -86,-0.2 1,-0.1 -85,-0.2 0.177 63.5 71.1-130.2 18.5 -24.7 -1.7 -7.4 591 290 B E S S+ 0 0 8 -87,-0.1 2,-0.5 2,-0.1 -1,-0.1 0.102 74.8 90.8-121.7 22.1 -22.9 -0.5 -4.2 592 291 B F S S- 0 0 12 -3,-0.1 -84,-0.3 -286,-0.1 -85,-0.2 -0.974 71.1-146.3-119.5 111.9 -20.9 2.3 -5.9 593 292 B T > - 0 0 9 -2,-0.5 4,-2.2 -86,-0.1 5,-0.2 -0.240 24.6-111.6 -82.5 163.3 -23.0 5.5 -5.8 594 293 B P H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.859 122.3 54.2 -53.5 -37.2 -23.3 8.6 -8.1 595 294 B F H > S+ 0 0 132 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.853 106.1 51.1 -67.3 -37.8 -21.5 10.5 -5.4 596 295 B D H > S+ 0 0 25 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.948 114.0 43.7 -61.0 -51.0 -18.6 8.0 -5.3 597 296 B V H < S+ 0 0 0 -4,-2.2 -2,-0.2 2,-0.2 4,-0.2 0.927 115.4 47.1 -62.6 -50.4 -18.2 8.2 -9.1 598 297 B V H >< S+ 0 0 60 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.941 113.6 48.6 -54.9 -52.4 -18.5 12.1 -9.3 599 298 B R H 3< S+ 0 0 93 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.848 109.4 52.7 -57.3 -41.3 -16.1 12.6 -6.4 600 299 B Q T 3< 0 0 5 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.258 360.0 360.0 -88.2 12.6 -13.5 10.2 -7.9 601 300 B C < 0 0 59 -3,-1.5 -460,-0.1 -4,-0.2 -297,-0.0 -0.954 360.0 360.0-111.8 360.0 -13.3 11.9 -11.3 602 !* 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 0.0 603 2 C T 0 0 26 0, 0.0 2,-0.5 0, 0.0 -436,-0.2 0.000 360.0 360.0 360.0 119.8 2.8 11.2 -15.4 604 3 C V E -Y 166 0C 78 -438,-2.8 -438,-3.3 -415,-0.1 2,-0.4 -0.940 360.0-140.2-112.5 128.0 0.9 13.5 -13.1 605 4 C X E Y 165 0C 10 -2,-0.5 -440,-0.3 -440,-0.2 -462,-0.1 -0.674 360.0 360.0 -81.7 131.3 2.2 14.7 -9.7 606 5 C X 0 0 13 -442,-1.8 -461,-2.6 -2,-0.4 -463,-1.4 0.160 360.0 360.0 -96.0 360.0 -0.5 14.6 -7.1 607 !* 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 0.0 608 2 D T 0 0 30 0, 0.0 2,-0.5 0, 0.0 -140,-0.2 0.000 360.0 360.0 360.0 127.6 -30.9 -16.0 13.4 609 3 D V E -I 467 0A 78 -142,-2.4 -142,-3.0 -119,-0.0 2,-0.3 -0.991 360.0-141.3-128.8 124.5 -27.8 -15.3 15.4 610 4 D X E I 466 0A 14 -2,-0.5 -144,-0.2 -144,-0.2 -145,-0.0 -0.621 360.0 360.0 -77.0 136.7 -27.4 -12.4 17.8 611 5 D X 0 0 15 -146,-1.7 -165,-2.7 -2,-0.3 -167,-0.6 -0.182 360.0 360.0 -98.3 360.0 -23.9 -11.0 17.5