==== 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 1UK4 . 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, . 618 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26415.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 65.0 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 . 135 21.8 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 . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 2.1 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 . 61 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 11.5 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 . 8 1.3 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 3 3 2 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 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 . 8 0 8 4 1 5 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 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 3 A F 0 0 39 0, 0.0 281,-0.1 0, 0.0 439,-0.1 0.000 360.0 360.0 360.0 72.8 64.3 -26.6 24.8 2 4 A R - 0 0 39 1,-0.1 2,-1.0 426,-0.0 438,-0.0 -0.102 360.0-106.1 -65.1 160.1 63.7 -23.1 23.3 3 5 A K - 0 0 72 122,-0.1 122,-0.3 286,-0.0 2,-0.3 -0.791 45.0-156.5 -88.3 103.0 66.3 -20.5 22.5 4 6 A M - 0 0 9 -2,-1.0 2,-0.3 424,-0.1 424,-0.2 -0.625 7.0-145.6 -89.7 141.4 65.8 -17.9 25.2 5 7 A A B -A 427 0A 2 422,-2.4 422,-2.7 -2,-0.3 120,-0.1 -0.692 29.5-102.8 -97.8 152.1 66.7 -14.3 25.1 6 8 A F - 0 0 14 -2,-0.3 420,-0.2 142,-0.2 -1,-0.1 -0.359 51.6 -85.1 -68.3 152.2 67.9 -12.4 28.2 7 9 A P - 0 0 12 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.399 42.1-150.3 -57.1 139.6 65.4 -10.1 29.9 8 10 A S >> + 0 0 0 1,-0.1 4,-2.1 2,-0.1 3,-0.8 0.403 64.5 103.3 -99.2 4.6 65.6 -6.8 27.9 9 11 A G H 3> S+ 0 0 18 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.913 78.4 51.6 -50.8 -54.1 64.6 -4.2 30.5 10 12 A K H 34 S+ 0 0 90 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.761 115.7 43.3 -57.5 -27.5 68.1 -2.8 31.3 11 13 A V H X4 S+ 0 0 0 -3,-0.8 3,-1.8 2,-0.1 -1,-0.2 0.785 105.0 61.3 -89.0 -32.0 68.8 -2.3 27.6 12 14 A E H >< S+ 0 0 29 -4,-2.1 3,-1.5 1,-0.3 -2,-0.2 0.871 97.2 60.8 -61.8 -37.3 65.4 -0.8 26.7 13 15 A G T 3< S+ 0 0 24 -4,-1.7 -1,-0.3 1,-0.3 82,-0.3 0.411 104.3 52.3 -72.0 4.9 66.1 2.0 29.1 14 16 A C T < S+ 0 0 0 -3,-1.8 15,-3.0 82,-0.1 2,-0.5 0.328 82.0 107.4-120.0 2.4 69.1 2.9 27.0 15 17 A M E < +I 28 0B 15 -3,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.741 39.9 167.9 -91.8 130.0 67.5 3.1 23.5 16 18 A V E -I 27 0B 1 11,-2.8 11,-2.9 -2,-0.5 2,-0.5 -0.875 35.0-112.6-132.7 164.8 67.0 6.5 21.9 17 19 A Q E -IJ 26 67B 49 50,-3.4 50,-3.2 -2,-0.3 2,-0.5 -0.861 27.6-161.7-101.0 128.6 66.2 7.8 18.4 18 20 A V E -IJ 25 66B 0 7,-3.5 7,-2.3 -2,-0.5 2,-0.5 -0.953 8.2-176.6-115.3 126.2 68.9 9.7 16.6 19 21 A T E +IJ 24 65B 22 46,-1.3 46,-2.9 -2,-0.5 2,-0.5 -0.970 11.2 172.0-129.2 120.7 68.1 12.0 13.6 20 22 A C E > S-IJ 23 64B 7 3,-2.1 3,-1.7 -2,-0.5 2,-0.4 -0.959 70.1 -45.7-125.4 107.5 70.5 13.8 11.4 21 23 A G T 3 S- 0 0 70 42,-0.5 20,-0.1 -2,-0.5 22,-0.1 -0.554 123.3 -19.8 73.9-123.0 68.9 15.5 8.4 22 24 A T T 3 S+ 0 0 121 -2,-0.4 2,-0.4 20,-0.1 -1,-0.3 0.328 119.5 96.3-101.5 4.6 66.4 13.1 6.7 23 25 A T E < +I 20 0B 8 -3,-1.7 -3,-2.1 17,-0.2 2,-0.4 -0.826 49.3 178.2-101.9 133.8 68.1 10.1 8.3 24 26 A T E +I 19 0B 34 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.991 10.7 143.5-135.1 141.9 66.8 8.4 11.5 25 27 A L E -I 18 0B 0 -7,-2.3 -7,-3.5 -2,-0.4 119,-0.2 -0.965 46.3 -70.8-163.5 174.0 68.0 5.4 13.5 26 28 A N E -I 17 0B 0 117,-2.2 2,-0.3 -2,-0.3 -9,-0.2 -0.363 39.5-164.4 -78.0 153.7 68.5 4.0 16.9 27 29 A G E -I 16 0B 0 -11,-2.9 -11,-2.8 9,-0.1 2,-0.6 -0.979 18.1-131.4-138.5 150.2 71.0 5.1 19.5 28 30 A L E -IK 15 35B 0 7,-2.7 7,-2.4 -2,-0.3 2,-0.8 -0.902 20.0-160.9-104.5 117.3 72.5 3.7 22.8 29 31 A W E + K 0 34B 24 -15,-3.0 2,-0.5 -2,-0.6 5,-0.2 -0.827 17.8 166.2-103.8 101.2 72.5 6.2 25.7 30 32 A L E > - K 0 33B 1 3,-1.8 3,-1.1 -2,-0.8 2,-0.1 -0.966 65.8 -45.3-116.5 118.0 74.9 5.3 28.5 31 33 A D T 3 S- 0 0 65 -2,-0.5 62,-1.9 62,-0.3 64,-0.1 -0.411 124.5 -18.3 59.6-130.7 75.7 8.0 31.0 32 34 A D T 3 S+ 0 0 78 60,-0.2 57,-1.9 -2,-0.1 2,-0.3 -0.088 122.8 81.9 -99.1 34.8 76.3 11.3 29.0 33 35 A T E < -KL 30 88B 10 -3,-1.1 -3,-1.8 55,-0.2 2,-0.4 -0.993 55.4-160.3-141.2 145.7 77.0 9.6 25.7 34 36 A V E -KL 29 87B 0 53,-2.0 53,-2.9 -2,-0.3 2,-0.4 -0.997 11.6-160.3-125.7 127.0 75.0 8.3 22.8 35 37 A Y E +KL 28 86B 14 -7,-2.4 -7,-2.7 -2,-0.4 51,-0.2 -0.866 21.9 153.4-107.3 142.3 76.5 5.8 20.4 36 38 A C E - L 0 85B 0 49,-1.2 49,-2.1 -2,-0.4 -9,-0.1 -0.966 52.4 -72.3-160.2 159.9 75.0 5.2 17.0 37 39 A P E > - L 0 84B 0 0, 0.0 3,-1.1 0, 0.0 47,-0.2 -0.322 39.5-132.7 -58.7 137.5 76.2 4.1 13.5 38 40 A R G > S+ 0 0 31 45,-2.5 3,-1.9 1,-0.3 46,-0.1 0.827 98.8 76.3 -64.0 -29.6 78.3 6.8 11.8 39 41 A H G > + 0 0 3 44,-0.3 3,-0.9 1,-0.3 -1,-0.3 0.325 67.8 94.7 -66.2 15.5 76.4 6.5 8.6 40 42 A V G < S+ 0 0 0 -3,-1.1 -20,-0.3 1,-0.3 -1,-0.3 0.762 75.4 62.6 -75.2 -23.0 73.6 8.4 10.3 41 43 A I G < S+ 0 0 8 -3,-1.9 -1,-0.3 -4,-0.1 2,-0.2 0.035 94.8 91.5 -88.8 26.4 75.1 11.5 8.7 42 44 A C < - 0 0 4 -3,-0.9 -20,-0.1 -22,-0.1 -22,-0.1 -0.768 56.4-159.7-121.5 166.3 74.4 10.2 5.2 43 45 A T - 0 0 77 -2,-0.2 2,-1.4 -22,-0.1 3,-0.3 -0.568 55.8 -92.4-143.9 72.0 71.7 10.2 2.5 44 46 A A S >> S+ 0 0 74 1,-0.3 3,-1.0 564,-0.2 4,-0.7 -0.337 118.4 63.1 59.1 -85.2 72.2 7.3 0.2 45 47 A E G >4 S+ 0 0 147 -2,-1.4 3,-0.6 1,-0.3 4,-0.3 0.780 100.9 55.2 -40.7 -37.3 74.4 8.8 -2.5 46 48 A D G >4 S+ 0 0 57 -3,-0.3 3,-2.4 1,-0.2 -1,-0.3 0.967 94.4 71.4 -61.5 -49.0 77.1 9.4 -0.0 47 49 A M G <4 S+ 0 0 8 -3,-1.0 140,-1.9 1,-0.3 -1,-0.2 0.707 76.3 77.9 -34.3 -42.4 77.1 5.7 0.9 48 50 A L G << S- 0 0 91 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.1 0.831 134.8 -29.3 -41.6 -40.4 78.7 4.7 -2.4 49 51 A N S < S- 0 0 109 -3,-2.4 -1,-0.3 -4,-0.3 -2,-0.2 -0.150 82.9-175.9-177.4 59.4 82.0 5.8 -0.9 50 52 A P - 0 0 14 0, 0.0 2,-1.4 0, 0.0 3,-0.2 -0.463 26.3-136.6 -72.0 135.9 81.3 8.6 1.5 51 53 A N > - 0 0 93 1,-0.2 4,-1.6 -2,-0.2 5,-0.2 -0.776 26.0-175.6 -90.8 92.2 84.3 10.3 3.1 52 54 A Y H >> S+ 0 0 4 -2,-1.4 4,-2.2 2,-0.2 3,-0.9 0.951 75.5 60.0 -54.0 -56.6 82.8 10.4 6.6 53 55 A E H 3> S+ 0 0 95 1,-0.3 4,-1.1 2,-0.2 3,-0.4 0.878 114.4 37.1 -38.0 -52.9 85.7 12.3 8.2 54 56 A D H 34 S+ 0 0 85 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.711 113.6 56.2 -76.5 -22.8 85.0 15.2 5.8 55 57 A L H << S+ 0 0 14 -4,-1.6 -1,-0.2 -3,-0.9 -2,-0.2 0.667 107.7 50.6 -82.4 -16.9 81.2 14.8 5.8 56 58 A L H >< S+ 0 0 17 -4,-2.2 3,-2.3 -3,-0.4 -2,-0.2 0.791 95.2 69.4 -87.6 -33.9 81.3 15.2 9.6 57 59 A I T 3< S+ 0 0 128 -4,-1.1 -2,-0.2 -5,-0.3 -1,-0.2 0.781 98.6 52.4 -55.5 -29.5 83.4 18.3 9.5 58 60 A R T 3 S+ 0 0 162 -4,-0.5 -1,-0.3 2,-0.0 2,-0.2 0.524 96.7 91.9 -85.1 -6.3 80.4 20.1 8.1 59 61 A K < - 0 0 49 -3,-2.3 2,-0.3 2,-0.0 -3,-0.0 -0.607 55.4-167.6 -91.9 150.7 78.2 18.8 10.9 60 62 A S > - 0 0 58 -2,-0.2 3,-3.3 1,-0.0 4,-0.5 -0.909 40.6 -99.4-131.3 159.4 77.4 20.6 14.2 61 63 A N G > S+ 0 0 52 1,-0.3 3,-1.5 -2,-0.3 14,-0.2 0.827 125.6 55.3 -47.2 -36.9 75.9 19.5 17.5 62 64 A H G 3 S+ 0 0 175 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.647 90.8 74.4 -73.2 -12.3 72.6 21.0 16.4 63 65 A S G < S+ 0 0 38 -3,-3.3 -42,-0.5 -43,-0.1 2,-0.5 0.702 91.5 70.8 -69.7 -17.3 72.9 18.9 13.2 64 66 A F E < -J 20 0B 7 -3,-1.5 2,-0.7 -4,-0.5 11,-0.3 -0.888 62.9-166.7-108.8 129.2 71.9 16.0 15.5 65 67 A L E -J 19 0B 59 -46,-2.9 -46,-1.3 -2,-0.5 2,-0.4 -0.824 12.2-173.4-114.5 91.2 68.4 15.5 17.1 66 68 A V E -JM 18 73B 1 -2,-0.7 7,-2.3 7,-0.6 2,-0.4 -0.698 6.4-171.9 -85.2 132.2 68.6 12.9 19.8 67 69 A Q E -JM 17 72B 51 -50,-3.2 -50,-3.4 -2,-0.4 2,-0.5 -0.987 19.9-176.5-133.8 133.6 65.3 11.8 21.3 68 70 A A E > S- M 0 71B 24 3,-1.8 3,-0.7 -2,-0.4 2,-0.2 -0.970 76.4 -41.1-124.1 109.5 64.4 9.6 24.3 69 71 A G T 3 S- 0 0 70 -2,-0.5 -52,-0.1 1,-0.2 50,-0.0 -0.532 117.4 -38.9 68.0-135.6 60.6 9.2 24.5 70 72 A N T 3 S+ 0 0 142 -2,-0.2 -1,-0.2 -3,-0.1 0, 0.0 0.768 118.6 99.5 -92.0 -29.7 59.2 12.6 23.7 71 73 A V E < S-M 68 0B 94 -3,-0.7 -3,-1.8 -4,-0.1 2,-0.5 -0.188 71.5-131.5 -56.4 146.1 61.9 14.5 25.6 72 74 A Q E -M 67 0B 131 -5,-0.2 2,-0.7 2,-0.0 -5,-0.2 -0.894 9.9-143.1-107.5 133.1 64.7 16.0 23.5 73 75 A L E -M 66 0B 9 -7,-2.3 -7,-0.6 -2,-0.5 2,-0.4 -0.846 16.2-134.1 -99.4 111.9 68.3 15.4 24.5 74 76 A R - 0 0 155 -2,-0.7 16,-2.4 -9,-0.1 2,-0.5 -0.473 16.9-142.5 -68.0 119.0 70.6 18.4 23.9 75 77 A V E +N 89 0B 16 -2,-0.4 14,-0.3 -11,-0.3 -11,-0.1 -0.737 23.4 174.9 -88.1 125.3 73.8 17.3 22.2 76 78 A I E + 0 0 75 12,-1.4 2,-0.2 -2,-0.5 13,-0.2 -0.026 62.9 12.0-118.3 27.4 76.9 19.2 23.4 77 79 A G E -N 88 0B 13 11,-0.6 11,-1.5 -16,-0.1 2,-0.3 -0.822 54.9-162.3 168.3 151.9 79.7 17.4 21.5 78 80 A H E +N 87 0B 63 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.970 14.0 158.2-156.2 137.6 80.4 14.9 18.7 79 81 A S E -N 86 0B 50 7,-1.6 7,-1.9 -2,-0.3 2,-0.4 -0.853 31.8-118.0-144.7 178.2 83.3 12.7 17.6 80 82 A M E -N 85 0B 57 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.983 16.1-172.4-128.6 136.0 83.9 9.6 15.6 81 83 A Q E > -N 84 0B 63 3,-2.2 3,-3.0 -2,-0.4 -43,-0.1 -0.911 64.5 -64.6-129.7 102.0 85.4 6.3 16.7 82 84 A N T 3 S- 0 0 69 -2,-0.5 95,-0.2 1,-0.3 96,-0.1 -0.344 121.6 -11.5 53.9-127.7 86.0 3.9 13.8 83 85 A C T 3 S+ 0 0 12 94,-1.3 -45,-2.5 93,-0.1 -44,-0.3 0.389 124.6 84.9 -82.5 5.0 82.5 3.2 12.4 84 86 A L E < -LN 37 81B 0 -3,-3.0 -3,-2.2 92,-0.3 2,-0.4 -0.626 65.9-139.7-106.4 166.0 80.7 4.7 15.4 85 87 A L E -LN 36 80B 1 -49,-2.1 -49,-1.2 -5,-0.2 2,-0.7 -0.990 11.1-156.2-123.3 126.7 79.6 8.2 16.4 86 88 A R E -LN 35 79B 69 -7,-1.9 -7,-1.6 -2,-0.4 2,-0.6 -0.912 11.5-171.6-108.3 108.2 80.0 9.3 20.0 87 89 A L E -LN 34 78B 0 -53,-2.9 -53,-2.0 -2,-0.7 -9,-0.2 -0.889 12.6-146.9-102.7 116.9 77.5 12.1 20.8 88 90 A K E -LN 33 77B 114 -11,-1.5 -12,-1.4 -2,-0.6 -11,-0.6 -0.564 17.7-160.5 -78.0 147.0 78.0 13.8 24.2 89 91 A V E - 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