==== 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 3SND . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 616 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26321.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 401 65.1 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 . 142 23.1 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 . 15 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 . 59 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.1 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 4 3 1 1 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 . 9 0 6 4 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 1 1 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 45 0, 0.0 446,-2.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 176.5 -6.1 -11.1 -27.5 2 2 A G - 0 0 19 444,-0.2 2,-0.3 212,-0.1 444,-0.2 -0.077 360.0-135.3 95.3 160.7 -5.7 -14.2 -25.2 3 3 A F + 0 0 29 442,-0.3 2,-0.3 441,-0.1 -1,-0.1 -0.883 28.5 163.3-154.6 121.4 -8.4 -15.9 -23.1 4 4 A R - 0 0 41 -2,-0.3 2,-1.1 442,-0.0 441,-0.0 -0.992 49.9 -96.9-142.9 149.6 -8.0 -17.0 -19.5 5 5 A K - 0 0 71 -2,-0.3 2,-0.3 429,-0.1 429,-0.3 -0.493 56.0-170.5 -66.4 102.0 -10.2 -18.1 -16.6 6 6 A M - 0 0 11 -2,-1.1 427,-0.2 427,-0.1 2,-0.2 -0.787 13.8-152.1-104.8 140.7 -10.3 -14.7 -14.9 7 7 A A B -A 432 0A 2 425,-2.5 425,-2.2 -2,-0.3 120,-0.1 -0.560 30.8 -99.1-100.5 159.9 -11.6 -13.9 -11.4 8 8 A F - 0 0 12 142,-0.3 423,-0.2 423,-0.2 2,-0.1 -0.552 55.4 -88.0 -67.5 146.1 -13.0 -10.5 -10.3 9 9 A P - 0 0 9 0, 0.0 3,-0.4 0, 0.0 4,-0.2 -0.429 39.8-146.9 -54.7 135.8 -10.5 -8.5 -8.3 10 10 A S >> + 0 0 0 1,-0.2 4,-2.4 2,-0.1 3,-1.2 0.505 67.9 100.4 -95.2 -2.7 -10.9 -9.6 -4.7 11 11 A G H 3> S+ 0 0 17 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.820 78.6 55.6 -57.1 -43.0 -10.0 -6.4 -2.6 12 12 A K H 34 S+ 0 0 80 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.807 115.5 40.2 -58.7 -32.2 -13.7 -5.4 -1.9 13 13 A V H X4 S+ 0 0 0 -3,-1.2 3,-2.2 -4,-0.2 4,-0.4 0.857 105.7 63.7 -85.4 -37.7 -14.2 -8.8 -0.3 14 14 A E H >< S+ 0 0 35 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.915 98.2 57.9 -47.4 -47.8 -10.8 -9.1 1.4 15 15 A G T 3< S+ 0 0 32 -4,-2.0 82,-0.3 1,-0.3 -1,-0.3 0.472 105.8 51.0 -68.0 -0.6 -11.8 -6.0 3.6 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.3 81,-0.1 2,-0.3 0.375 82.8 113.8-111.1 -1.9 -14.9 -8.0 4.8 17 17 A M E < +I 30 0B 16 -3,-1.8 2,-0.3 -4,-0.4 13,-0.2 -0.636 35.9 161.2 -86.1 132.9 -13.2 -11.2 6.0 18 18 A V E -I 29 0B 1 11,-2.2 11,-2.8 -2,-0.3 2,-0.4 -0.843 35.8-113.0-134.9 169.8 -13.1 -12.1 9.7 19 19 A Q E -IJ 28 69B 34 50,-2.8 50,-2.2 -2,-0.3 2,-0.4 -0.874 25.1-164.0-104.8 142.0 -12.6 -15.2 11.9 20 20 A V E -IJ 27 68B 0 7,-2.8 7,-2.2 -2,-0.4 2,-0.4 -0.998 7.1-176.8-130.8 131.8 -15.4 -16.7 14.0 21 21 A T E +IJ 26 67B 21 46,-2.4 46,-2.4 -2,-0.4 2,-0.4 -0.980 11.6 172.5-131.2 138.4 -14.9 -19.2 16.8 22 22 A C E > S-IJ 25 66B 5 3,-2.0 3,-2.0 -2,-0.4 2,-0.2 -0.967 75.4 -27.9-144.3 125.0 -17.4 -21.0 19.1 23 23 A G T 3 S- 0 0 69 42,-0.5 22,-0.1 -2,-0.4 20,-0.1 -0.494 125.7 -37.7 62.0-126.9 -15.9 -23.7 21.4 24 24 A T T 3 S+ 0 0 146 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.159 114.4 106.0-109.6 15.0 -12.8 -24.9 19.7 25 25 A T E < -I 22 0B 43 -3,-2.0 -3,-2.0 17,-0.3 2,-0.4 -0.841 47.5-176.6 -93.3 131.6 -14.2 -24.7 16.1 26 26 A T E +I 21 0B 43 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.962 12.4 146.0-128.3 144.6 -13.0 -21.8 13.9 27 27 A L E -I 20 0B 2 -7,-2.2 -7,-2.8 -2,-0.4 2,-0.2 -0.908 45.7 -70.2-156.4-173.5 -14.0 -20.8 10.4 28 28 A N E -I 19 0B 0 117,-2.6 2,-0.3 -2,-0.3 -9,-0.2 -0.564 38.0-167.1 -92.2 151.6 -14.4 -17.7 8.3 29 29 A G E -I 18 0B 0 -11,-2.8 -11,-2.2 -2,-0.2 2,-0.5 -0.927 19.9-127.4-132.0 161.8 -17.1 -15.0 8.5 30 30 A L E -IK 17 37B 0 7,-2.6 7,-2.7 -2,-0.3 2,-0.7 -0.944 21.0-158.2-112.0 120.3 -18.3 -12.2 6.3 31 31 A W E + K 0 36B 23 -15,-3.3 2,-0.5 -2,-0.5 5,-0.2 -0.858 17.0 169.7-110.2 108.2 -18.5 -8.7 8.0 32 32 A L E > - K 0 35B 2 3,-2.7 3,-2.5 -2,-0.7 2,-0.1 -0.967 64.8 -47.6-121.1 125.0 -20.8 -6.2 6.4 33 33 A D T 3 S- 0 0 74 62,-0.5 62,-2.0 -2,-0.5 64,-0.1 -0.332 126.3 -18.9 47.4-109.1 -21.6 -2.9 8.3 34 34 A D T 3 S+ 0 0 65 60,-0.2 57,-2.6 -2,-0.1 2,-0.4 0.171 121.9 83.5-113.2 17.2 -22.4 -4.2 11.8 35 35 A T E < -KL 32 90B 6 -3,-2.5 -3,-2.7 55,-0.2 2,-0.5 -0.963 56.0-155.2-126.5 140.7 -23.2 -7.9 11.0 36 36 A V E -KL 31 89B 0 53,-2.8 53,-3.1 -2,-0.4 2,-0.5 -0.953 11.1-157.9-113.4 128.5 -21.1 -11.0 10.6 37 37 A Y E +KL 30 88B 23 -7,-2.7 -7,-2.6 -2,-0.5 51,-0.2 -0.905 23.5 151.9-105.3 130.2 -22.3 -13.9 8.5 38 38 A C E - L 0 87B 0 49,-1.6 49,-2.5 -2,-0.5 -9,-0.1 -0.981 52.0 -78.1-148.2 163.9 -21.0 -17.5 9.0 39 39 A P E > - L 0 86B 0 0, 0.0 3,-1.6 0, 0.0 47,-0.2 -0.393 38.1-135.5 -61.4 134.2 -22.0 -21.2 8.6 40 40 A R G > S+ 0 0 44 45,-2.3 3,-2.2 1,-0.3 46,-0.1 0.756 95.5 81.8 -63.4 -20.8 -24.2 -22.2 11.6 41 41 A H G > + 0 0 6 44,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.520 65.0 88.6 -64.4 -1.0 -22.3 -25.4 11.9 42 42 A V G < S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.3 -17,-0.3 0.769 84.2 58.0 -61.4 -26.5 -19.6 -23.4 13.8 43 43 A I G < S+ 0 0 4 -3,-2.2 2,-0.3 -4,-0.1 -1,-0.3 0.403 81.7 114.9 -86.5 2.7 -21.7 -24.3 16.8 44 44 A C < - 0 0 5 -3,-1.5 2,-0.1 -4,-0.1 -22,-0.1 -0.555 55.7-141.9 -81.2 135.2 -21.5 -28.1 16.4 45 45 A T > - 0 0 60 -2,-0.3 4,-1.0 -22,-0.1 -1,-0.1 -0.372 38.7 -84.7 -81.8 169.1 -19.7 -30.2 19.0 46 46 A A T 4 S+ 0 0 91 1,-0.2 -1,-0.1 2,-0.2 -2,-0.1 0.774 130.9 24.9 -36.9 -45.5 -17.5 -33.3 18.3 47 47 A E T >4 S+ 0 0 146 1,-0.1 3,-2.4 2,-0.1 4,-0.3 0.904 103.1 78.4 -88.6 -55.0 -20.6 -35.6 18.2 48 48 A D T 34 S+ 0 0 45 1,-0.3 -2,-0.2 2,-0.2 -1,-0.1 0.630 75.1 88.1 -28.0 -24.8 -23.3 -33.1 17.2 49 49 A M T 3< S+ 0 0 41 -4,-1.0 140,-2.4 1,-0.2 -1,-0.3 0.822 87.7 45.9 -42.7 -41.8 -21.8 -33.5 13.7 50 50 A L S < S+ 0 0 125 -3,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.911 134.1 2.9 -78.2 -49.6 -24.1 -36.5 13.0 51 51 A N S S+ 0 0 124 -4,-0.3 -1,-0.2 137,-0.1 2,-0.2 -0.424 78.1 174.9-138.0 64.6 -27.5 -35.4 14.1 52 52 A P - 0 0 12 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.468 22.9-153.1 -76.0 138.8 -27.3 -31.8 15.3 53 53 A N > - 0 0 92 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 -0.913 12.2-167.1-100.6 112.7 -30.5 -29.9 16.3 54 54 A Y H > S+ 0 0 11 -2,-0.7 4,-2.7 1,-0.3 5,-0.2 0.872 82.1 54.7 -76.3 -35.9 -29.4 -26.4 15.6 55 55 A E H > S+ 0 0 157 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.924 113.7 43.8 -50.2 -51.6 -32.4 -24.7 17.5 56 56 A D H > S+ 0 0 73 2,-0.2 4,-0.6 1,-0.2 -2,-0.2 0.879 114.6 48.6 -67.9 -41.4 -31.4 -26.6 20.6 57 57 A L H >< S+ 0 0 18 -4,-2.5 3,-0.5 1,-0.2 -2,-0.2 0.926 113.6 47.0 -64.7 -43.3 -27.7 -26.0 20.2 58 58 A L H >< S+ 0 0 17 -4,-2.7 3,-2.0 1,-0.2 -2,-0.2 0.824 101.0 61.5 -70.8 -33.9 -28.1 -22.3 19.7 59 59 A I H 3< S+ 0 0 141 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.772 98.6 62.5 -65.1 -21.5 -30.5 -21.5 22.5 60 60 A R T << S+ 0 0 179 -4,-0.6 2,-0.3 -3,-0.5 -1,-0.3 0.429 95.4 79.7 -84.8 -1.5 -27.6 -22.8 24.8 61 61 A K < - 0 0 63 -3,-2.0 2,-0.2 -4,-0.0 -18,-0.0 -0.792 60.5-159.9-105.1 152.6 -25.4 -19.9 23.6 62 62 A S > - 0 0 37 -2,-0.3 3,-1.4 17,-0.0 4,-0.4 -0.671 43.3 -92.9-111.9 174.8 -25.2 -16.2 24.6 63 63 A N G > S+ 0 0 50 1,-0.2 3,-1.4 -2,-0.2 14,-0.3 0.911 126.2 56.1 -51.7 -41.3 -23.6 -13.3 22.6 64 64 A H G 3 S+ 0 0 172 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.541 86.1 78.1 -78.9 -2.3 -20.3 -13.9 24.5 65 65 A S G < S+ 0 0 46 -3,-1.4 -42,-0.5 -43,-0.1 2,-0.4 0.709 87.4 75.5 -64.1 -26.3 -20.1 -17.6 23.4 66 66 A F E < -J 22 0B 7 -3,-1.4 2,-0.6 -4,-0.4 11,-0.4 -0.804 63.3-165.2-100.2 127.5 -18.9 -16.2 20.1 67 67 A L E -J 21 0B 63 -46,-2.4 -46,-2.4 -2,-0.4 2,-0.5 -0.971 12.0-177.5-109.7 111.1 -15.4 -14.8 19.5 68 68 A V E -JM 20 75B 0 7,-0.8 7,-3.1 -2,-0.6 2,-0.4 -0.959 4.5-171.2-107.9 130.7 -15.2 -12.8 16.3 69 69 A Q E -JM 19 74B 41 -50,-2.2 -50,-2.8 -2,-0.5 2,-0.8 -0.994 23.4-158.5-125.8 132.7 -11.8 -11.4 15.3 70 70 A A E > S- M 0 73B 29 3,-3.0 3,-1.8 -2,-0.4 2,-0.3 -0.926 85.3 -44.8-100.7 101.9 -10.8 -8.9 12.5 71 71 A G T 3 S- 0 0 62 -2,-0.8 -52,-0.1 1,-0.3 50,-0.0 -0.552 124.6 -27.6 65.0-131.5 -7.1 -9.9 12.3 72 72 A N T 3 S+ 0 0 150 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.201 119.3 103.5 -90.5 20.0 -6.1 -10.1 15.9 73 73 A V E < -M 70 0B 88 -3,-1.8 -3,-3.0 2,-0.0 2,-0.2 -0.864 67.5-136.4-108.2 124.4 -8.7 -7.6 17.0 74 74 A Q E -M 69 0B 129 -2,-0.6 2,-0.5 -5,-0.2 -5,-0.3 -0.480 9.4-156.2 -76.7 135.7 -11.8 -8.9 18.8 75 75 A L E -M 68 0B 10 -7,-3.1 -7,-0.8 -2,-0.2 2,-0.4 -0.972 22.9-125.5-107.0 127.5 -15.2 -7.5 17.8 76 76 A R - 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