==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-AUG-03 1UK2 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,M.YANG,Y.LIU,M.BARTLAM,Y.DING,Z.LOU,L.SUN,Z.ZHOU, . 604 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 397 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 22.5 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 . 13 2.2 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 . 1 0.2 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 . 66 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 17.1 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 1 5 2 0 0 2 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 0 2 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 . 7 0 5 5 3 6 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 2 0 2 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 70 0, 0.0 2,-0.2 0, 0.0 214,-0.0 0.000 360.0 360.0 360.0 -59.2 81.4 -23.7 27.5 2 2 A G - 0 0 13 282,-0.0 282,-0.1 442,-0.0 212,-0.1 -0.831 360.0-179.8 151.0 174.0 81.9 -20.1 26.4 3 3 A F - 0 0 24 437,-0.4 280,-0.1 -2,-0.2 441,-0.1 -0.163 3.8-172.8-163.4-101.7 83.9 -16.9 25.5 4 4 A R - 0 0 38 439,-0.1 2,-0.4 437,-0.1 440,-0.1 0.773 31.1-125.0 71.1 117.6 83.2 -13.3 24.4 5 5 A K - 0 0 57 122,-0.1 2,-0.3 286,-0.0 122,-0.1 -0.710 36.4-163.6 -82.5 132.3 86.0 -11.1 23.4 6 6 A M - 0 0 22 -2,-0.4 2,-0.3 423,-0.1 423,-0.2 -0.898 13.4-143.2-121.9 153.9 85.6 -8.0 25.6 7 7 A A B -A 428 0A 5 421,-2.3 421,-2.7 -2,-0.3 120,-0.1 -0.758 38.7 -91.4-105.6 162.6 87.1 -4.6 25.3 8 8 A F - 0 0 19 -2,-0.3 419,-0.2 142,-0.2 -1,-0.1 -0.333 54.4 -87.1 -66.9 150.4 88.1 -2.6 28.4 9 9 A P - 0 0 19 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.418 41.9-143.6 -55.4 140.1 85.5 -0.4 29.9 10 10 A S >> + 0 0 0 1,-0.2 4,-2.1 2,-0.1 3,-1.0 0.536 66.8 105.4 -92.2 -1.4 85.9 2.9 27.9 11 11 A G H 3> S+ 0 0 18 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.770 77.8 48.8 -44.1 -50.0 85.2 5.6 30.6 12 12 A K H 34 S+ 0 0 95 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.800 116.2 45.7 -67.0 -27.4 88.8 6.9 31.4 13 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-1.6 -4,-0.2 4,-0.2 0.830 105.5 58.8 -85.9 -29.3 89.4 7.2 27.6 14 14 A E H >< S+ 0 0 37 -4,-2.1 3,-1.7 1,-0.3 -2,-0.2 0.921 99.2 61.1 -62.7 -39.8 86.0 8.9 26.9 15 15 A G T 3< S+ 0 0 12 -4,-1.7 82,-0.3 1,-0.3 -1,-0.3 0.548 105.0 48.9 -61.4 -6.0 87.1 11.6 29.4 16 16 A C T < S+ 0 0 0 -3,-1.6 15,-3.9 81,-0.1 2,-0.4 0.326 85.8 106.2-114.7 1.4 90.1 12.4 27.1 17 17 A M E < +I 30 0B 15 -3,-1.7 2,-0.3 -4,-0.2 13,-0.2 -0.717 38.1 161.8 -90.8 135.3 88.4 12.7 23.8 18 18 A V E -I 29 0B 2 11,-2.2 11,-2.9 -2,-0.4 102,-0.5 -0.880 37.7-109.1-138.1 170.0 87.9 16.1 22.1 19 19 A Q E -IJ 28 69B 46 50,-2.4 50,-2.5 -2,-0.3 2,-0.5 -0.889 25.9-161.3-107.5 132.8 87.1 17.3 18.6 20 20 A V E -IJ 27 68B 0 7,-3.1 7,-3.1 -2,-0.4 2,-0.4 -0.956 9.4-175.8-113.0 129.2 89.8 19.1 16.6 21 21 A T E +IJ 26 67B 16 46,-2.8 46,-2.9 -2,-0.5 2,-0.4 -0.992 13.2 176.2-131.5 135.4 88.8 21.2 13.6 22 22 A C E > -IJ 25 66B 7 3,-2.3 3,-1.0 -2,-0.4 2,-0.6 -0.826 69.5 -52.1-137.6 91.9 91.0 23.0 11.1 23 23 A G T 3 S- 0 0 64 42,-0.5 20,-0.1 -2,-0.4 21,-0.0 -0.683 124.2 -10.1 80.2-120.8 89.1 24.6 8.3 24 24 A T T 3 S+ 0 0 132 -2,-0.6 2,-0.4 -3,-0.1 -1,-0.2 0.736 119.3 84.3 -85.8 -25.6 86.7 22.0 6.7 25 25 A T E < -I 22 0B 35 -3,-1.0 -3,-2.3 17,-0.3 2,-0.4 -0.641 51.6-177.9 -89.2 130.2 88.2 18.9 8.4 26 26 A T E +I 21 0B 34 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.983 13.4 158.8-123.8 129.8 87.1 17.8 11.9 27 27 A L E -I 20 0B 2 -7,-3.1 -7,-3.1 -2,-0.4 119,-0.2 -0.976 41.3 -82.5-148.2 165.0 88.7 14.8 13.6 28 28 A N E -I 19 0B 0 117,-1.5 2,-0.3 -2,-0.3 -9,-0.2 -0.359 37.3-164.3 -72.7 148.8 89.1 13.3 17.1 29 29 A G E -I 18 0B 0 -11,-2.9 -11,-2.2 9,-0.1 2,-0.5 -0.910 18.2-130.5-127.6 155.9 91.9 14.4 19.5 30 30 A L E -IK 17 37B 0 7,-2.6 7,-3.5 -2,-0.3 2,-0.6 -0.956 21.9-157.2-109.7 118.6 93.3 12.8 22.7 31 31 A W E + K 0 36B 22 -15,-3.9 2,-0.4 -2,-0.5 5,-0.2 -0.871 21.2 162.9-105.2 108.5 93.5 15.4 25.6 32 32 A L E > - K 0 35B 1 3,-2.1 3,-2.2 -2,-0.6 -2,-0.0 -0.998 67.1 -39.4-125.5 130.9 96.1 14.5 28.3 33 33 A D T 3 S- 0 0 72 -2,-0.4 62,-3.1 62,-0.4 64,-0.1 -0.239 123.4 -26.8 48.1-126.7 97.1 17.3 30.7 34 34 A D T 3 S+ 0 0 60 60,-0.3 57,-2.7 61,-0.1 2,-0.4 0.050 119.9 86.3-110.0 29.2 97.5 20.4 28.6 35 35 A T E < -KL 32 90B 29 -3,-2.2 -3,-2.1 55,-0.3 2,-0.5 -0.963 58.1-155.0-126.8 140.1 98.3 18.8 25.2 36 36 A V E -KL 31 89B 0 53,-2.3 53,-2.4 -2,-0.4 2,-0.4 -0.975 13.7-156.8-117.0 119.2 95.9 17.6 22.5 37 37 A Y E +KL 30 88B 26 -7,-3.5 -7,-2.6 -2,-0.5 51,-0.2 -0.812 25.6 148.3 -98.0 136.8 97.2 14.9 20.2 38 38 A C E - L 0 87B 0 49,-1.8 49,-3.0 -2,-0.4 -9,-0.1 -0.983 52.7 -72.6-157.9 166.2 95.8 14.3 16.8 39 39 A P E > - L 0 86B 0 0, 0.0 3,-1.4 0, 0.0 47,-0.2 -0.364 39.2-133.5 -64.0 136.4 96.7 13.2 13.3 40 40 A R G > S+ 0 0 25 45,-2.6 3,-1.5 1,-0.3 4,-0.2 0.731 96.6 75.4 -67.5 -18.9 98.7 15.9 11.5 41 41 A H G > + 0 0 18 44,-0.3 3,-0.7 1,-0.3 -1,-0.3 0.405 67.6 91.5 -73.1 5.4 96.6 15.6 8.3 42 42 A V G < S+ 0 0 0 -3,-1.4 -17,-0.3 1,-0.2 -1,-0.3 0.751 84.2 54.7 -70.2 -18.5 93.8 17.5 10.0 43 43 A I G < S+ 0 0 16 -3,-1.5 2,-0.5 -4,-0.1 -1,-0.2 0.652 93.8 94.4 -85.5 -14.0 95.5 20.6 8.5 44 44 A C S < S- 0 0 4 -3,-0.7 -22,-0.1 -4,-0.2 10,-0.0 -0.682 75.8-130.7 -86.9 129.0 95.2 19.1 5.1 45 45 A T > - 0 0 56 -2,-0.5 4,-1.6 1,-0.1 3,-0.1 -0.188 34.2-107.9 -63.9 157.2 92.3 19.8 2.7 46 46 A A T 4 S+ 0 0 86 1,-0.2 4,-0.2 2,-0.2 -1,-0.1 0.770 123.9 61.7 -60.3 -19.6 90.8 16.6 1.3 47 47 A E T >4 S+ 0 0 125 1,-0.2 3,-1.1 2,-0.1 -1,-0.2 0.927 99.4 45.3 -69.7 -55.1 92.6 18.0 -1.8 48 48 A D G >4 S+ 0 0 37 1,-0.2 3,-0.8 2,-0.1 -2,-0.2 0.847 87.2 95.1 -63.4 -30.6 96.2 18.0 -0.6 49 49 A M G 3< + 0 0 22 -4,-1.6 140,-1.7 1,-0.2 -1,-0.2 0.682 69.3 72.2 -38.4 -22.0 95.7 14.4 0.8 50 50 A L G < S- 0 0 114 -3,-1.1 139,-1.2 1,-0.2 -1,-0.2 0.994 130.5 -20.3 -61.0 -64.0 97.1 13.1 -2.5 51 51 A N S < S- 0 0 117 -3,-0.8 -1,-0.2 137,-0.2 -2,-0.2 -0.533 83.5-158.4-146.1 80.4 100.8 14.2 -1.5 52 52 A P - 0 0 2 0, 0.0 2,-1.1 0, 0.0 3,-0.2 -0.137 21.5-139.9 -64.9 144.8 100.9 16.9 1.2 53 53 A N > + 0 0 85 1,-0.2 4,-1.7 2,-0.1 5,-0.2 -0.830 29.2 174.6-100.0 96.2 103.5 19.5 2.2 54 54 A Y H > S+ 0 0 1 -2,-1.1 4,-2.3 2,-0.2 5,-0.2 0.887 71.4 57.9 -71.0 -42.6 103.1 19.2 6.0 55 55 A E H > S+ 0 0 118 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.910 113.8 41.4 -56.9 -39.9 106.0 21.5 7.0 56 56 A D H > S+ 0 0 72 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.851 110.8 51.5 -77.2 -42.5 104.4 24.4 5.0 57 57 A L H < S+ 0 0 15 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.933 114.2 48.9 -62.1 -39.3 100.7 23.9 5.8 58 58 A L H >< S+ 0 0 26 -4,-2.3 3,-2.4 1,-0.2 -2,-0.2 0.962 108.7 50.1 -62.3 -54.0 102.0 23.9 9.4 59 59 A I H 3< S+ 0 0 138 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.907 109.5 54.9 -48.8 -44.7 104.1 27.2 8.9 60 60 A R T 3< S+ 0 0 170 -4,-2.6 2,-0.4 -5,-0.1 -1,-0.3 0.290 95.9 86.9 -76.5 12.2 100.9 28.7 7.4 61 61 A K < - 0 0 33 -3,-2.4 2,-0.3 -5,-0.1 -18,-0.0 -0.915 58.3-162.1-116.5 143.6 98.8 27.9 10.5 62 62 A S >> - 0 0 66 -2,-0.4 3,-2.0 1,-0.1 4,-0.6 -0.740 40.2-103.2-113.2 165.0 98.4 30.0 13.7 63 63 A N G >4 S+ 0 0 49 1,-0.3 3,-1.3 -2,-0.3 14,-0.2 0.892 121.0 63.0 -53.9 -37.2 97.1 28.8 17.0 64 64 A H G 34 S+ 0 0 159 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.589 86.8 67.6 -66.0 -12.2 93.9 30.6 16.0 65 65 A S G <4 S+ 0 0 42 -3,-2.0 2,-0.6 -43,-0.1 -42,-0.5 0.746 87.5 88.1 -79.1 -22.0 93.2 28.4 13.0 66 66 A F E << -J 22 0B 4 -3,-1.3 2,-0.6 -4,-0.6 11,-0.4 -0.676 59.2-168.3 -84.6 119.1 92.6 25.5 15.4 67 67 A L E +J 21 0B 55 -46,-2.9 -46,-2.8 -2,-0.6 2,-0.5 -0.901 9.6 179.4-105.5 117.5 89.2 24.9 16.9 68 68 A V E -JM 20 75B 0 7,-0.7 7,-2.4 -2,-0.6 2,-0.4 -0.982 4.4-172.5-119.0 121.6 89.3 22.4 19.7 69 69 A Q E -JM 19 74B 65 -50,-2.5 -50,-2.4 -2,-0.5 2,-0.6 -0.962 14.5-171.6-120.5 134.3 86.0 21.6 21.5 70 70 A A E > S- M 0 73B 18 3,-3.4 3,-2.3 -2,-0.4 -52,-0.1 -0.958 72.4 -53.4-120.3 103.9 85.6 19.5 24.7 71 71 A G T 3 S- 0 0 66 -2,-0.6 -52,-0.1 1,-0.3 50,-0.0 -0.349 122.3 -19.9 60.6-135.1 81.9 19.0 25.1 72 72 A N T 3 S+ 0 0 169 -3,-0.1 2,-0.5 2,-0.1 -1,-0.3 0.243 121.6 96.9 -89.6 17.5 80.3 22.5 25.0 73 73 A V E < -M 70 0B 84 -3,-2.3 -3,-3.4 2,-0.0 2,-0.5 -0.913 64.7-144.9-113.3 133.5 83.6 24.1 25.8 74 74 A Q E -M 69 0B 116 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.2 -0.801 14.7-153.3 -91.5 127.8 86.1 25.6 23.4 75 75 A L E -M 68 0B 4 -7,-2.4 -7,-0.7 -2,-0.5 2,-0.4 -0.913 17.0-130.1-100.6 129.6 89.7 25.1 24.6 76 76 A R - 0 0 150 -2,-0.5 16,-2.4 -9,-0.1 2,-0.5 -0.634 14.6-137.2 -82.7 133.1 92.0 27.8 23.3 77 77 A V E +N 91 0B 9 -11,-0.4 14,-0.2 -2,-0.4 -11,-0.1 -0.830 25.3 174.8 -96.1 129.5 95.1 26.5 21.7 78 78 A I E + 0 0 68 12,-2.0 2,-0.3 -2,-0.5 13,-0.2 0.167 65.0 17.7-120.6 12.3 98.2 28.5 22.7 79 79 A G E -N 90 0B 18 11,-0.9 11,-1.7 -16,-0.1 2,-0.3 -0.916 59.9-167.4-177.7 150.2 101.0 26.5 21.0 80 80 A H E +N 89 0B 61 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.989 12.3 159.8-152.1 139.1 101.3 23.9 18.2 81 81 A S E -N 88 0B 48 7,-1.8 7,-3.6 -2,-0.3 2,-0.4 -0.984 30.1-118.5-154.4 165.3 104.0 21.6 17.0 82 82 A M E -N 87 0B 49 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.839 17.2-177.7-108.9 140.1 104.6 18.5 15.0 83 83 A Q E > -N 86 0B 52 3,-2.9 3,-2.1 -2,-0.4 2,-0.1 -0.859 66.1 -61.0-137.3 102.1 106.0 15.2 16.1 84 84 A N T 3 S- 0 0 71 -2,-0.4 95,-0.2 1,-0.3 96,-0.1 -0.391 120.4 -12.5 59.0-125.7 106.3 12.7 13.2 85 85 A C T 3 S+ 0 0 16 94,-1.5 -45,-2.6 -2,-0.1 -44,-0.3 0.347 123.8 82.2 -90.0 11.2 102.7 12.1 11.9 86 86 A L E < -LN 39 83B 0 -3,-2.1 -3,-2.9 -47,-0.2 2,-0.4 -0.829 68.0-137.8-115.9 155.2 101.0 13.7 14.9 87 87 A L E -LN 38 82B 0 -49,-3.0 -49,-1.8 -2,-0.3 2,-0.6 -0.873 13.4-153.7-106.0 140.3 100.2 17.3 15.8 88 88 A R E -LN 37 81B 93 -7,-3.6 -7,-1.8 -2,-0.4 2,-0.6 -0.961 12.5-168.7-117.9 109.2 100.8 18.3 19.5 89 89 A L E -LN 36 80B 0 -53,-2.4 -53,-2.3 -2,-0.6 2,-0.4 -0.881 12.6-147.7-103.5 117.2 98.5 21.2 20.5 90 90 A K E -LN 35 79B 103 -11,-1.7 -12,-2.0 -2,-0.6 -11,-0.9 -0.659 25.5-162.8 -79.6 131.1 99.1 22.9 23.7 91 91 A V E - 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