==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-AUG-05 2AMQ . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,X.XUE,K.YANG,Q.ZHAO,M.BARTLAM,Z.RAO . 605 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25895.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 66.1 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 . 143 23.6 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 . 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 . 62 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 17.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 2 1 0 0 0 1 3 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 7 3 1 7 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 3 A F 0 0 61 0, 0.0 442,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 89.4 90.0 -13.9 24.8 2 4 A R - 0 0 33 1,-0.1 2,-1.4 295,-0.1 430,-0.0 -0.374 360.0-110.5 -77.5 154.8 88.9 -10.5 23.5 3 5 A K - 0 0 57 428,-0.1 122,-0.3 -2,-0.1 2,-0.3 -0.706 47.6-162.8 -87.0 90.9 91.5 -8.0 22.2 4 6 A M - 0 0 8 -2,-1.4 2,-0.2 426,-0.1 426,-0.2 -0.564 10.4-151.6 -82.7 137.7 91.2 -5.5 25.0 5 7 A A B -A 429 0A 1 424,-2.8 424,-2.6 -2,-0.3 120,-0.1 -0.615 33.1 -92.8 -99.2 162.3 92.4 -1.9 24.9 6 8 A F - 0 0 7 142,-0.2 422,-0.2 -2,-0.2 2,-0.1 -0.415 52.1 -89.2 -71.2 148.4 93.5 0.1 27.9 7 9 A P - 0 0 3 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.453 43.7-155.3 -58.0 127.1 90.9 2.2 29.7 8 10 A S >> + 0 0 0 1,-0.2 4,-2.4 -2,-0.1 3,-1.0 0.369 61.6 106.4 -93.8 4.0 91.2 5.5 27.7 9 11 A G H 3> S+ 0 0 18 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 78.6 54.9 -48.2 -47.0 89.9 8.0 30.2 10 12 A K H 34 S+ 0 0 69 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.787 112.8 40.8 -59.8 -32.5 93.4 9.4 30.9 11 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-2.2 2,-0.2 4,-0.4 0.819 106.6 63.0 -86.0 -33.2 94.1 10.1 27.2 12 14 A E H >< S+ 0 0 35 -4,-2.4 3,-1.1 1,-0.3 -2,-0.2 0.851 98.1 59.2 -57.3 -34.8 90.6 11.5 26.6 13 15 A G T 3< S+ 0 0 17 -4,-1.6 -1,-0.3 1,-0.2 82,-0.3 0.565 104.3 50.8 -72.4 -7.2 91.5 14.2 29.1 14 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.3 81,-0.0 2,-0.4 0.385 84.0 108.1-110.0 2.1 94.4 15.3 26.9 15 17 A M E < +I 28 0B 16 -3,-1.1 2,-0.3 -4,-0.4 13,-0.2 -0.688 38.0 163.9 -89.1 132.9 92.7 15.6 23.5 16 18 A V E -I 27 0B 3 11,-2.2 11,-2.7 -2,-0.4 2,-0.5 -0.867 37.2-108.9-135.5 167.2 92.0 19.1 22.0 17 19 A Q E -IJ 26 67B 30 50,-3.2 50,-2.9 -2,-0.3 2,-0.5 -0.868 28.7-163.5-102.0 130.2 91.1 20.4 18.5 18 20 A V E -IJ 25 66B 0 7,-3.4 7,-2.4 -2,-0.5 2,-0.5 -0.957 7.2-176.1-120.3 123.0 93.8 22.4 16.6 19 21 A T E -IJ 24 65B 19 46,-3.0 46,-2.5 -2,-0.5 2,-0.5 -0.954 10.5-179.7-121.6 130.5 93.0 24.6 13.7 20 22 A C E > -IJ 23 64B 3 3,-3.2 3,-2.5 -2,-0.5 2,-0.5 -0.955 69.4 -50.2-127.6 110.6 95.3 26.4 11.4 21 23 A G T 3 S- 0 0 69 42,-0.6 22,-0.1 -2,-0.5 20,-0.1 -0.493 125.7 -18.6 66.2-115.0 93.6 28.4 8.7 22 24 A T T 3 S+ 0 0 126 -2,-0.5 2,-0.6 20,-0.1 -1,-0.3 0.453 119.1 97.6-102.2 -5.2 91.2 25.9 7.1 23 25 A T E < +I 20 0B 32 -3,-2.5 -3,-3.2 17,-0.3 2,-0.4 -0.779 48.6 177.9 -96.8 118.9 93.0 22.9 8.5 24 26 A T E +I 19 0B 48 -2,-0.6 2,-0.2 -5,-0.3 -5,-0.2 -0.944 13.0 138.2-120.4 136.1 91.6 21.2 11.6 25 27 A L E -I 18 0B 4 -7,-2.4 -7,-3.4 -2,-0.4 2,-0.2 -0.846 49.0 -67.2-153.3-170.1 92.9 18.1 13.4 26 28 A N E -I 17 0B 0 117,-2.4 2,-0.3 -2,-0.2 -9,-0.2 -0.618 37.2-163.5 -95.6 150.8 93.6 16.7 16.9 27 29 A G E -I 16 0B 0 -11,-2.7 -11,-2.2 -2,-0.2 2,-0.6 -0.924 18.5-129.7-130.1 156.8 96.2 17.8 19.4 28 30 A L E -IK 15 35B 0 7,-3.1 7,-2.7 -2,-0.3 2,-0.8 -0.928 22.2-159.7-109.1 114.3 97.7 16.2 22.5 29 31 A W E + K 0 34B 22 -15,-3.3 2,-0.4 -2,-0.6 5,-0.2 -0.843 20.2 162.7-105.2 106.0 97.7 18.6 25.5 30 32 A L E > - K 0 33B 1 3,-2.2 3,-2.1 -2,-0.8 -2,-0.1 -0.991 66.6 -41.0-122.9 126.8 100.1 17.7 28.3 31 33 A D T 3 S- 0 0 71 -2,-0.4 62,-2.1 62,-0.4 64,-0.1 -0.262 124.5 -24.0 49.6-135.5 101.0 20.4 30.8 32 34 A D T 3 S+ 0 0 64 60,-0.3 57,-2.0 -3,-0.1 2,-0.4 -0.034 121.4 87.2 -97.3 35.0 101.4 23.7 28.9 33 35 A T E < -KL 30 88B 15 -3,-2.1 -3,-2.2 55,-0.2 2,-0.5 -0.991 55.7-159.2-134.0 140.6 102.2 22.1 25.5 34 36 A V E -KL 29 87B 0 53,-2.6 53,-2.6 -2,-0.4 2,-0.4 -0.984 11.8-160.3-119.1 122.9 100.0 20.9 22.7 35 37 A Y E +KL 28 86B 25 -7,-2.7 -7,-3.1 -2,-0.5 51,-0.2 -0.867 22.2 152.7-104.1 136.4 101.5 18.4 20.2 36 38 A C E - L 0 85B 0 49,-1.3 49,-2.4 -2,-0.4 -9,-0.1 -0.965 52.1 -76.1-154.6 162.4 99.9 17.9 16.8 37 39 A P E > - L 0 84B 0 0, 0.0 3,-1.5 0, 0.0 47,-0.3 -0.391 38.0-131.9 -63.0 137.9 101.1 16.8 13.3 38 40 A R G > S+ 0 0 26 45,-2.8 3,-2.2 1,-0.3 4,-0.1 0.823 97.8 80.0 -62.4 -28.2 103.0 19.6 11.6 39 41 A H G > + 0 0 33 44,-0.4 3,-1.4 1,-0.3 -1,-0.3 0.508 68.6 88.7 -59.5 2.1 101.0 19.1 8.4 40 42 A V G < S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.3 -17,-0.3 0.658 80.0 59.7 -72.0 -15.7 98.3 21.2 10.1 41 43 A I G < S+ 0 0 5 -3,-2.2 -1,-0.3 -4,-0.1 2,-0.2 0.389 90.8 98.7 -91.0 2.8 100.0 24.3 8.7 42 44 A C < - 0 0 2 -3,-1.4 2,-0.1 -4,-0.1 -22,-0.1 -0.631 60.2-152.3 -92.1 150.4 99.3 22.9 5.2 43 45 A T - 0 0 62 -2,-0.2 3,-0.5 -22,-0.1 -1,-0.1 -0.278 41.1 -74.5-103.9-166.9 96.4 23.8 2.9 44 46 A A S S+ 0 0 79 1,-0.2 3,-0.4 -2,-0.1 -2,-0.0 0.977 128.3 25.4 -54.1 -72.3 94.7 21.9 0.2 45 47 A E S S+ 0 0 157 1,-0.2 3,-0.4 2,-0.1 -1,-0.2 0.291 106.0 84.5 -79.6 9.3 97.2 21.9 -2.7 46 48 A D S S+ 0 0 48 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.1 -0.052 70.4 75.7-104.8 34.1 100.1 22.4 -0.3 47 49 A M + 0 0 51 -3,-0.4 140,-2.7 2,-0.1 -1,-0.2 0.483 65.1 84.3-122.1 -3.1 100.7 18.7 0.6 48 50 A L S S- 0 0 120 -3,-0.4 -2,-0.1 1,-0.2 -1,-0.0 0.928 124.6 -17.5 -64.6 -44.8 102.4 17.2 -2.4 49 51 A N S S- 0 0 112 137,-0.1 -1,-0.2 138,-0.1 2,-0.2 -0.471 81.3-171.9-161.6 77.0 105.8 18.4 -1.1 50 52 A P - 0 0 1 0, 0.0 2,-1.2 0, 0.0 3,-0.1 -0.513 24.3-137.4 -78.4 144.1 105.5 21.1 1.5 51 53 A N > - 0 0 79 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 -0.806 25.0-174.0 -96.7 89.8 108.5 23.0 2.8 52 54 A Y H > S+ 0 0 3 -2,-1.2 4,-2.4 1,-0.2 5,-0.2 0.896 76.4 56.3 -53.5 -46.4 107.4 22.9 6.4 53 55 A E H > S+ 0 0 101 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.921 113.5 39.6 -54.1 -49.4 110.2 25.2 7.6 54 56 A D H > S+ 0 0 97 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.793 114.1 55.3 -73.5 -26.0 109.3 28.0 5.2 55 57 A L H < S+ 0 0 20 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.814 107.2 50.2 -74.4 -30.6 105.6 27.4 5.8 56 58 A L H >< S+ 0 0 21 -4,-2.4 3,-2.7 -5,-0.2 -2,-0.2 0.891 99.2 64.0 -74.9 -39.9 106.0 27.8 9.5 57 59 A I H 3< S+ 0 0 130 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.895 97.9 57.1 -48.3 -45.8 108.0 31.1 9.3 58 60 A R T 3< S+ 0 0 172 -4,-1.0 -1,-0.3 2,-0.0 2,-0.3 0.340 99.9 82.4 -70.9 8.9 104.9 32.7 7.7 59 61 A K < - 0 0 53 -3,-2.7 2,-0.3 3,-0.0 -3,-0.0 -0.814 56.1-173.5-115.0 156.2 102.9 31.6 10.9 60 62 A S > - 0 0 51 -2,-0.3 3,-2.7 17,-0.0 4,-0.4 -0.876 47.8 -90.4-137.1 168.6 102.6 33.3 14.3 61 63 A N G > S+ 0 0 45 1,-0.3 3,-1.7 -2,-0.3 14,-0.2 0.847 125.6 61.9 -51.1 -35.3 101.0 32.1 17.5 62 64 A H G 3 S+ 0 0 181 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.675 88.3 72.1 -67.3 -16.0 97.8 33.8 16.4 63 65 A S G < S+ 0 0 34 -3,-2.7 -42,-0.6 -43,-0.1 2,-0.5 0.691 89.0 75.1 -70.7 -20.3 97.7 31.4 13.4 64 66 A F E < -J 20 0B 10 -3,-1.7 2,-0.6 -4,-0.4 11,-0.4 -0.850 59.3-169.3-105.6 127.4 96.8 28.6 15.7 65 67 A L E -J 19 0B 54 -46,-2.5 -46,-3.0 -2,-0.5 2,-0.5 -0.951 10.1-173.5-109.8 115.1 93.4 28.1 17.3 66 68 A V E -JM 18 73B 0 7,-0.8 7,-3.8 -2,-0.6 2,-0.4 -0.950 4.0-171.9-112.1 121.0 93.4 25.5 20.0 67 69 A Q E -JM 17 72B 49 -50,-2.9 -50,-3.2 -2,-0.5 2,-0.5 -0.942 14.9-171.5-120.1 138.8 90.0 24.5 21.5 68 70 A A E > S- M 0 71B 25 3,-2.6 3,-2.7 -2,-0.4 2,-0.3 -0.989 75.0 -42.3-122.6 115.2 89.3 22.2 24.4 69 71 A G T 3 S- 0 0 83 -2,-0.5 -52,-0.1 1,-0.3 50,-0.0 -0.474 124.4 -31.1 61.7-119.3 85.6 21.5 24.7 70 72 A N T 3 S+ 0 0 153 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.332 118.9 98.8-112.7 8.2 84.1 24.9 24.0 71 73 A V E < -M 68 0B 103 -3,-2.7 -3,-2.6 1,-0.0 2,-0.5 -0.756 69.3-129.0 -99.8 142.0 87.0 27.0 25.4 72 74 A Q E -M 67 0B 133 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.764 16.2-146.1 -91.8 130.0 89.8 28.5 23.4 73 75 A L E -M 66 0B 9 -7,-3.8 -7,-0.8 -2,-0.5 2,-0.4 -0.868 19.2-126.8 -98.2 121.0 93.3 27.8 24.6 74 76 A R - 0 0 149 -2,-0.6 16,-1.8 -9,-0.1 2,-0.6 -0.534 15.7-144.0 -74.7 120.6 95.7 30.7 24.0 75 77 A V E +N 89 0B 14 -2,-0.4 14,-0.3 -11,-0.4 -11,-0.1 -0.761 26.5 167.7 -86.9 119.5 98.9 29.9 22.1 76 78 A I E + 0 0 76 12,-2.9 2,-0.3 -2,-0.6 13,-0.2 0.248 64.6 22.1-114.9 9.1 101.9 31.8 23.3 77 79 A G E -N 88 0B 15 11,-1.2 11,-1.8 -16,-0.1 2,-0.3 -0.976 55.1-172.5-168.4 157.1 104.6 29.8 21.6 78 80 A H E +N 87 0B 60 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.917 11.5 159.3-162.2 134.6 105.3 27.5 18.6 79 81 A S E -N 86 0B 48 7,-1.3 7,-3.5 -2,-0.3 2,-0.4 -0.964 33.3-120.7-149.6 156.7 108.2 25.4 17.4 80 82 A M E -N 85 0B 54 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.869 18.1-170.9-107.7 135.8 108.6 22.5 15.2 81 83 A Q E > -N 84 0B 47 3,-2.7 3,-2.4 -2,-0.4 2,-0.2 -0.895 61.8 -64.4-127.1 101.2 110.1 19.2 16.3 82 84 A N T 3 S- 0 0 70 -2,-0.5 95,-0.2 1,-0.3 96,-0.1 -0.400 121.9 -10.6 57.3-121.5 110.7 16.8 13.4 83 85 A C T 3 S+ 0 0 14 94,-1.3 -45,-2.8 -2,-0.2 -44,-0.4 0.333 126.5 76.0 -91.0 10.9 107.2 16.1 12.1 84 86 A L E < -LN 37 81B 0 -3,-2.4 -3,-2.7 -47,-0.3 2,-0.4 -0.764 68.9-134.8-117.0 164.9 105.3 17.6 15.0 85 87 A L E -LN 36 80B 2 -49,-2.4 -49,-1.3 -2,-0.3 2,-0.6 -0.921 12.3-152.5-113.7 140.6 104.5 21.2 16.1 86 88 A R E -LN 35 79B 90 -7,-3.5 -7,-1.3 -2,-0.4 2,-0.5 -0.938 14.1-169.1-116.9 103.3 104.9 22.0 19.8 87 89 A L E -LN 34 78B 0 -53,-2.6 -53,-2.6 -2,-0.6 2,-0.5 -0.815 12.5-144.6 -94.2 129.1 102.5 24.8 20.7 88 90 A K E -LN 33 77B 76 -11,-1.8 -12,-2.9 -2,-0.5 -11,-1.2 -0.826 20.6-166.1 -92.4 130.2 103.0 26.5 24.1 89 91 A V E - 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