==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-08 3F9E . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.HU,L.LI,H.JIANG,X.SHEN . 297 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14800.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 22.6 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 2.4 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 . 29 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 0 0 1 0 1 1 0 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 1 2 1 2 3 1 0 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 3 A F 0 0 98 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 132.6 -22.7 13.1 -7.0 2 4 A R - 0 0 197 291,-0.1 2,-0.1 287,-0.0 3,-0.1 -0.898 360.0 -91.7-141.7 168.8 -19.7 14.0 -9.2 3 5 A K - 0 0 15 -2,-0.3 2,-0.1 1,-0.1 291,-0.0 -0.471 63.7 -83.3 -71.8 158.8 -15.9 13.9 -9.3 4 6 A M - 0 0 45 -2,-0.1 2,-1.3 1,-0.1 121,-0.3 -0.426 36.5-127.5 -70.2 139.0 -14.3 17.2 -8.1 5 7 A A - 0 0 68 -2,-0.1 119,-0.2 119,-0.1 -1,-0.1 -0.702 30.5-165.6 -91.4 86.8 -14.0 20.0 -10.6 6 8 A F B -A 123 0A 109 117,-1.8 117,-2.2 -2,-1.3 0, 0.0 -0.374 32.7 -88.0 -68.6 146.6 -10.3 21.0 -10.5 7 9 A P - 0 0 93 0, 0.0 -1,-0.1 0, 0.0 114,-0.1 -0.245 39.2-109.0 -56.5 148.4 -9.3 24.3 -12.1 8 10 A S > - 0 0 16 1,-0.2 3,-0.5 112,-0.1 4,-0.5 0.638 54.1-168.1 -57.9 -20.3 -8.4 24.2 -15.8 9 11 A G G > - 0 0 47 1,-0.2 3,-0.6 2,-0.2 4,-0.2 -0.180 47.5 -34.5 69.9-155.6 -4.7 24.7 -15.0 10 12 A K G > S+ 0 0 127 1,-0.2 3,-0.6 2,-0.1 -1,-0.2 0.705 129.1 66.9 -75.0 -22.2 -1.9 25.5 -17.5 11 13 A V G X> S+ 0 0 0 -3,-0.5 3,-2.3 1,-0.2 4,-0.7 0.675 75.2 87.1 -77.5 -18.5 -3.5 23.4 -20.3 12 14 A E G X4 S+ 0 0 107 -3,-0.6 3,-1.1 -4,-0.5 -1,-0.2 0.874 88.9 50.0 -46.5 -47.1 -6.5 25.7 -20.7 13 15 A G G <4 S+ 0 0 25 -3,-0.6 -1,-0.3 -4,-0.2 82,-0.2 0.494 103.4 61.3 -74.8 -5.4 -4.6 28.0 -23.2 14 16 A C G <4 S+ 0 0 0 -3,-2.3 15,-3.8 -4,-0.1 2,-0.4 0.598 80.8 103.4 -92.5 -15.6 -3.6 25.0 -25.2 15 17 A M E << +I 28 0B 22 -3,-1.1 2,-0.2 -4,-0.7 13,-0.2 -0.574 41.9 157.7 -79.2 122.8 -7.1 23.9 -26.1 16 18 A V E -I 27 0B 5 11,-1.6 11,-3.2 -2,-0.4 2,-0.4 -0.757 34.2-119.2-126.3 178.1 -8.4 24.7 -29.6 17 19 A Q E -IJ 26 67B 46 50,-2.3 50,-3.5 9,-0.3 2,-0.4 -0.975 17.4-157.6-123.6 139.7 -11.1 23.4 -31.9 18 20 A V E -IJ 25 66B 0 7,-3.0 7,-2.0 -2,-0.4 2,-0.5 -0.965 6.0-164.6-119.1 131.8 -10.7 21.8 -35.3 19 21 A T E +IJ 24 65B 26 46,-2.2 46,-1.8 -2,-0.4 2,-0.4 -0.965 12.2 169.5-119.7 126.3 -13.5 21.6 -37.9 20 22 A C E > -IJ 23 64B 3 3,-2.0 3,-2.8 -2,-0.5 2,-0.6 -0.999 69.6 -31.1-131.8 135.8 -13.5 19.4 -41.0 21 23 A G T 3 S- 0 0 68 42,-0.6 20,-0.1 -2,-0.4 22,-0.1 -0.482 127.7 -33.6 59.6-108.1 -16.6 18.9 -43.2 22 24 A T T 3 S+ 0 0 148 -2,-0.6 2,-0.4 18,-0.2 -1,-0.3 0.162 116.1 103.6-124.8 14.1 -19.3 19.2 -40.5 23 25 A T E < -I 20 0B 51 -3,-2.8 -3,-2.0 17,-0.3 2,-0.4 -0.824 45.4-173.2-100.7 135.9 -17.4 17.7 -37.6 24 26 A T E +I 19 0B 66 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.991 13.1 159.1-129.1 125.0 -15.9 19.7 -34.8 25 27 A L E -I 18 0B 9 -7,-2.0 -7,-3.0 -2,-0.4 119,-0.2 -0.942 42.0 -86.2-137.4 161.1 -13.7 18.3 -32.0 26 28 A N E -I 17 0B 5 117,-2.0 -9,-0.3 -2,-0.3 2,-0.3 -0.230 40.3-166.2 -64.9 152.2 -11.1 19.6 -29.6 27 29 A G E -I 16 0B 0 -11,-3.2 -11,-1.6 9,-0.1 2,-0.6 -0.858 21.2-121.5-132.3 169.5 -7.4 20.0 -30.4 28 30 A L E -IK 15 35B 0 7,-2.3 7,-1.7 -2,-0.3 2,-1.0 -0.951 21.6-157.4-117.6 112.9 -4.1 20.5 -28.6 29 31 A W E + K 0 34B 22 -15,-3.8 2,-0.4 -2,-0.6 5,-0.2 -0.768 23.3 160.8 -96.0 99.4 -2.2 23.7 -29.7 30 32 A L E > - K 0 33B 0 3,-2.2 3,-2.8 -2,-1.0 -2,-0.1 -0.965 65.6 -36.8-118.6 137.9 1.5 23.4 -28.9 31 33 A D T 3 S- 0 0 73 -2,-0.4 62,-2.7 62,-0.3 64,-0.1 -0.283 122.8 -33.7 45.7-127.0 4.1 25.6 -30.6 32 34 A D T 3 S+ 0 0 52 60,-0.3 57,-2.2 58,-0.1 2,-0.4 -0.037 120.0 96.8-108.9 30.6 2.8 25.9 -34.2 33 35 A T E < -KL 30 88B 15 -3,-2.8 -3,-2.2 55,-0.2 2,-0.5 -0.979 54.8-160.5-118.5 130.2 1.3 22.4 -34.3 34 36 A V E -KL 29 87B 0 53,-2.9 53,-2.6 -2,-0.4 2,-0.4 -0.931 11.1-160.9-102.3 131.5 -2.3 21.5 -33.6 35 37 A Y E +KL 28 86B 12 -7,-1.7 -7,-2.3 -2,-0.5 51,-0.2 -0.940 21.3 150.0-112.3 137.1 -3.0 17.8 -32.8 36 38 A C E - L 0 85B 0 49,-1.6 49,-3.5 -2,-0.4 -9,-0.1 -0.978 54.0 -74.9-157.0 156.8 -6.5 16.2 -33.0 37 39 A P E > - L 0 84B 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.304 39.9-133.3 -54.7 134.1 -8.0 12.7 -33.7 38 40 A R G > S+ 0 0 35 45,-1.9 3,-1.9 1,-0.3 46,-0.1 0.734 95.7 80.8 -64.7 -23.8 -7.7 11.9 -37.4 39 41 A H G > + 0 0 25 44,-0.3 3,-1.1 1,-0.3 -1,-0.3 0.487 69.4 86.1 -63.9 -0.9 -11.3 10.7 -37.6 40 42 A V G < S+ 0 0 0 -3,-1.3 -17,-0.3 1,-0.2 -1,-0.3 0.845 82.1 59.4 -62.7 -33.2 -12.3 14.4 -37.9 41 43 A I G < S+ 0 0 8 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.2 0.453 92.5 93.4 -77.4 -2.2 -11.7 14.1 -41.6 42 44 A C < - 0 0 6 -3,-1.1 2,-0.2 -4,-0.1 -22,-0.1 -0.706 63.2-147.9 -97.5 142.4 -14.4 11.4 -41.9 43 45 A T > - 0 0 80 -2,-0.3 4,-1.8 -22,-0.1 -22,-0.0 -0.404 44.4 -92.3 -84.9 177.7 -18.1 11.7 -42.7 44 46 A A T 4 S+ 0 0 80 1,-0.2 4,-0.4 2,-0.2 -1,-0.0 0.894 129.4 47.3 -59.5 -42.5 -20.5 9.2 -41.1 45 47 A E T >> S+ 0 0 158 1,-0.2 3,-1.1 2,-0.2 4,-0.6 0.864 108.0 55.1 -67.3 -40.0 -20.2 6.9 -44.1 46 48 A D G >4 S+ 0 0 42 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.897 98.5 64.2 -57.1 -42.2 -16.4 7.1 -44.1 47 49 A M G 3< S+ 0 0 22 -4,-1.8 140,-0.3 1,-0.2 -1,-0.2 0.644 90.4 66.5 -60.4 -18.2 -16.3 6.0 -40.5 48 50 A L G <4 S- 0 0 91 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.906 129.2 -7.0 -72.1 -43.6 -17.8 2.6 -41.5 49 51 A N S << S- 0 0 129 -3,-0.9 2,-0.3 -4,-0.6 -1,-0.2 -0.538 83.7-175.0-153.4 81.8 -14.7 1.5 -43.5 50 52 A P - 0 0 20 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.642 24.7-161.2 -92.2 133.6 -12.1 4.3 -43.9 51 53 A N > - 0 0 81 -2,-0.3 4,-2.2 1,-0.1 3,-0.4 -0.919 16.9-171.0 -98.6 99.9 -8.8 4.3 -45.8 52 54 A Y H > S+ 0 0 9 -2,-0.8 4,-1.8 1,-0.2 5,-0.2 0.783 80.1 56.4 -68.3 -30.3 -7.2 7.3 -44.0 53 55 A E H > S+ 0 0 117 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.854 113.4 41.6 -67.5 -36.0 -4.3 7.6 -46.4 54 56 A D H > S+ 0 0 79 -3,-0.4 4,-1.1 2,-0.2 -2,-0.2 0.824 112.3 53.4 -79.5 -35.7 -6.7 8.0 -49.3 55 57 A L H < S+ 0 0 17 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.888 106.9 51.3 -69.6 -38.9 -9.2 10.3 -47.5 56 58 A L H >< S+ 0 0 27 -4,-1.8 3,-1.9 1,-0.2 -1,-0.2 0.831 101.3 63.6 -65.0 -34.0 -6.4 12.8 -46.5 57 59 A I H 3< S+ 0 0 135 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.2 0.889 98.9 54.6 -54.3 -41.9 -5.4 12.8 -50.2 58 60 A R T 3< S+ 0 0 171 -4,-1.1 2,-0.3 -3,-0.3 -1,-0.3 0.150 103.1 80.5 -79.5 20.3 -8.8 14.3 -50.9 59 61 A K < - 0 0 71 -3,-1.9 2,-0.2 19,-0.0 19,-0.1 -0.895 55.4-173.7-126.7 159.1 -8.1 17.1 -48.4 60 62 A S > - 0 0 59 -2,-0.3 3,-0.7 17,-0.0 4,-0.2 -0.661 47.7 -85.7-131.8-174.3 -6.1 20.3 -48.4 61 63 A N G > S+ 0 0 58 1,-0.2 3,-1.2 -2,-0.2 14,-0.2 0.852 125.9 57.1 -64.6 -35.2 -5.0 23.0 -45.9 62 64 A H G 3 S+ 0 0 169 1,-0.2 -1,-0.2 12,-0.1 14,-0.0 0.578 86.3 78.5 -76.0 -11.4 -8.4 24.8 -46.4 63 65 A S G < S+ 0 0 32 -3,-0.7 -42,-0.6 -43,-0.1 2,-0.4 0.699 91.0 66.8 -65.2 -20.6 -10.4 21.6 -45.4 64 66 A F E < -J 20 0B 11 -3,-1.2 2,-0.5 -4,-0.2 11,-0.3 -0.853 60.3-166.6-112.6 138.3 -9.6 22.5 -41.8 65 67 A L E -J 19 0B 60 -46,-1.8 -46,-2.2 -2,-0.4 2,-0.5 -0.984 9.8-161.4-119.0 119.0 -10.7 25.4 -39.5 66 68 A V E -JM 18 73B 0 7,-0.7 7,-2.2 -2,-0.5 2,-0.5 -0.883 10.3-163.9-101.0 124.0 -8.7 25.8 -36.3 67 69 A Q E -JM 17 72B 68 -50,-3.5 -50,-2.3 -2,-0.5 2,-0.6 -0.935 20.1-179.1-118.2 122.0 -10.6 27.9 -33.7 68 70 A A E > S- M 0 71B 27 3,-3.1 3,-1.5 -2,-0.5 2,-0.4 -0.812 73.6 -66.0-113.8 85.7 -9.0 29.5 -30.6 69 71 A G T 3 S- 0 0 64 -2,-0.6 -52,-0.1 1,-0.2 -1,-0.0 -0.583 116.8 -17.8 65.1-123.8 -12.1 31.1 -29.1 70 72 A N T 3 S+ 0 0 165 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.2 0.151 122.2 96.8 -96.4 16.6 -13.1 33.8 -31.6 71 73 A V E < -M 68 0B 78 -3,-1.5 -3,-3.1 2,-0.0 2,-0.4 -0.892 65.1-142.6-107.6 136.2 -9.6 33.7 -33.2 72 74 A Q E -M 67 0B 112 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.785 3.3-153.0 -94.6 140.7 -8.8 31.7 -36.4 73 75 A L E -M 66 0B 6 -7,-2.2 -7,-0.7 -2,-0.4 2,-0.1 -0.951 22.4-130.6-111.7 109.5 -5.5 29.9 -36.8 74 76 A R - 0 0 138 -2,-0.6 16,-1.3 -9,-0.1 2,-0.6 -0.346 17.7-129.2 -59.3 130.6 -4.7 29.6 -40.5 75 77 A V E +N 89 0B 17 -11,-0.3 14,-0.3 14,-0.2 3,-0.1 -0.763 31.5 171.2 -86.5 120.5 -3.6 26.1 -41.5 76 78 A I E + 0 0 87 12,-3.6 2,-0.2 -2,-0.6 13,-0.2 0.322 65.6 6.7-110.4 4.4 -0.4 26.1 -43.5 77 79 A G E -N 88 0B 18 11,-1.0 11,-3.5 -16,-0.1 2,-0.4 -0.865 56.2-159.6 177.5 146.4 0.2 22.3 -43.5 78 80 A H E +N 87 0B 58 -2,-0.2 2,-0.3 9,-0.2 9,-0.2 -0.999 16.8 157.8-139.4 139.1 -1.3 18.9 -42.7 79 81 A S E -N 86 0B 54 7,-2.2 7,-3.0 -2,-0.4 2,-0.4 -0.920 32.3-117.7-147.0 173.9 0.0 15.4 -42.1 80 82 A M E -N 85 0B 52 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.966 18.4-177.1-120.9 131.5 -1.0 12.2 -40.4 81 83 A Q E > -N 84 0B 54 3,-2.7 3,-2.6 -2,-0.4 2,-0.1 -0.905 64.2 -66.3-127.3 105.0 0.8 10.5 -37.5 82 84 A N T 3 S- 0 0 72 -2,-0.4 95,-0.2 1,-0.3 96,-0.2 -0.353 118.8 -14.1 50.5-119.7 -0.8 7.2 -36.6 83 85 A C T 3 S+ 0 0 15 94,-2.2 -45,-1.9 93,-0.1 2,-0.4 0.217 121.8 94.1 -95.7 15.3 -4.3 8.1 -35.3 84 86 A L E < -LN 37 81B 0 -3,-2.6 -3,-2.7 92,-0.3 2,-0.5 -0.877 65.6-145.1-106.3 140.2 -3.4 11.8 -34.9 85 87 A L E -LN 36 80B 2 -49,-3.5 -49,-1.6 -2,-0.4 2,-0.5 -0.904 18.9-150.6 -98.7 128.4 -4.0 14.5 -37.4 86 88 A R E -LN 35 79B 70 -7,-3.0 -7,-2.2 -2,-0.5 2,-0.5 -0.895 11.2-169.0-107.8 128.8 -1.2 17.1 -37.4 87 89 A L E -LN 34 78B 1 -53,-2.6 -53,-2.9 -2,-0.5 2,-0.6 -0.967 12.4-150.5-123.9 120.6 -1.9 20.7 -38.4 88 90 A K E -LN 33 77B 90 -11,-3.5 -12,-3.6 -2,-0.5 -11,-1.0 -0.785 21.3-168.4 -85.6 121.7 0.8 23.3 -39.1 89 91 A V E - 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