==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-SEP-05 2D2D . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR H.YANG,M.BARTLAM,X.XUE,K.YANG,W.LIANG,Y.DING,Z.RAO . 603 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24640.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 408 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 137 22.7 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 . 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 . 71 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 11.9 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 . 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 0 3 0 1 0 0 2 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 3 7 3 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 1 2 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 53 0, 0.0 2,-0.2 0, 0.0 281,-0.1 0.000 360.0 360.0 360.0 103.0 86.5 -28.3 24.5 2 4 A R - 0 0 36 1,-0.0 2,-0.9 295,-0.0 295,-0.1 -0.610 360.0-100.3-101.3 159.2 86.2 -25.0 22.7 3 5 A K - 0 0 67 -2,-0.2 122,-0.3 122,-0.1 2,-0.2 -0.688 51.4-159.7 -75.4 109.0 88.7 -22.4 21.6 4 6 A M - 0 0 5 -2,-0.9 2,-0.3 424,-0.1 424,-0.2 -0.641 10.1-148.5 -95.4 153.9 88.3 -19.9 24.4 5 7 A A B -A 427 0A 1 422,-2.6 422,-3.8 -2,-0.2 120,-0.1 -0.864 29.2-103.2-115.4 150.4 89.3 -16.3 24.4 6 8 A F - 0 0 8 -2,-0.3 306,-0.2 142,-0.2 420,-0.2 -0.408 54.1 -87.4 -67.2 147.5 90.5 -14.4 27.5 7 9 A P - 0 0 9 0, 0.0 3,-0.4 0, 0.0 4,-0.2 -0.395 37.7-146.6 -56.8 136.8 87.8 -12.1 28.8 8 10 A S > + 0 0 0 1,-0.2 4,-3.3 302,-0.2 5,-0.2 0.352 66.8 111.7 -90.5 7.4 88.2 -8.9 26.8 9 11 A G H > S+ 0 0 17 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 78.6 45.4 -43.4 -55.9 87.1 -6.6 29.6 10 12 A K H 4 S+ 0 0 79 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.865 117.0 42.4 -59.3 -44.8 90.5 -5.1 30.1 11 13 A V H >4 S+ 0 0 0 -4,-0.2 3,-2.5 1,-0.2 4,-0.4 0.869 107.1 63.1 -71.5 -37.2 91.3 -4.5 26.5 12 14 A E H >< S+ 0 0 27 -4,-3.3 3,-1.3 1,-0.3 -2,-0.2 0.885 100.2 53.4 -52.0 -41.9 87.8 -3.3 25.9 13 15 A G T 3< S+ 0 0 14 -4,-1.6 82,-0.3 1,-0.3 -1,-0.3 0.467 108.6 51.8 -75.1 0.3 88.6 -0.4 28.3 14 16 A C T < S+ 0 0 0 -3,-2.5 15,-3.8 81,-0.1 2,-0.5 0.322 83.3 106.4-115.9 4.3 91.6 0.4 26.2 15 17 A M E < +I 28 0B 12 -3,-1.3 2,-0.3 -4,-0.4 13,-0.2 -0.755 41.9 167.0 -90.6 128.4 90.0 0.6 22.8 16 18 A V E -I 27 0B 1 11,-3.0 11,-4.1 -2,-0.5 2,-0.5 -0.905 36.7-111.7-133.0 161.4 89.5 4.1 21.4 17 19 A Q E -IJ 26 67B 27 50,-2.9 50,-3.3 -2,-0.3 2,-0.6 -0.844 27.8-158.9 -97.3 127.3 88.6 5.4 18.0 18 20 A V E -IJ 25 66B 0 7,-4.2 7,-2.4 -2,-0.5 2,-0.4 -0.922 9.9-174.5-111.9 115.8 91.4 7.2 16.1 19 21 A T E +IJ 24 65B 18 46,-2.4 46,-3.1 -2,-0.6 2,-0.4 -0.903 11.8 173.6-113.2 137.3 90.5 9.6 13.4 20 22 A C E > -IJ 23 64B 2 3,-2.9 3,-2.2 -2,-0.4 2,-0.6 -0.879 69.0 -53.6-140.9 102.4 92.9 11.3 11.1 21 23 A G T 3 S- 0 0 63 42,-0.8 22,-0.1 -2,-0.4 20,-0.1 -0.523 123.4 -18.7 68.5-112.8 91.2 13.3 8.4 22 24 A T T 3 S+ 0 0 114 -2,-0.6 2,-0.6 20,-0.3 -1,-0.3 0.528 118.7 95.5-103.8 -10.0 88.9 10.7 6.7 23 25 A T E < +I 20 0B 25 -3,-2.2 -3,-2.9 17,-0.3 2,-0.4 -0.732 50.8 176.7 -87.8 121.5 90.7 7.7 8.1 24 26 A T E +I 19 0B 41 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.988 12.1 137.3-128.8 131.6 89.2 6.2 11.2 25 27 A L E -I 18 0B 5 -7,-2.4 -7,-4.2 -2,-0.4 2,-0.2 -0.868 49.8 -63.8-153.1-173.3 90.2 3.1 13.0 26 28 A N E -I 17 0B 0 117,-2.7 2,-0.4 -2,-0.3 -9,-0.3 -0.510 38.6-162.4 -87.1 148.4 90.8 1.7 16.5 27 29 A G E -I 16 0B 0 -11,-4.1 -11,-3.0 -2,-0.2 2,-0.7 -0.979 18.8-131.7-130.0 143.9 93.4 2.8 18.9 28 30 A L E -IK 15 35B 0 7,-3.8 7,-3.0 -2,-0.4 2,-1.0 -0.851 23.1-157.8 -93.4 116.3 94.9 1.1 22.0 29 31 A W E + K 0 34B 18 -15,-3.8 2,-0.5 -2,-0.7 5,-0.2 -0.755 22.4 163.0-101.3 91.5 94.8 3.6 24.8 30 32 A L E > - K 0 33B 0 3,-1.4 3,-2.1 -2,-1.0 -2,-0.0 -0.927 63.7 -42.7-108.8 127.9 97.3 2.7 27.5 31 33 A D T 3 S- 0 0 62 -2,-0.5 62,-2.0 62,-0.3 60,-0.1 -0.204 122.8 -22.9 51.7-142.4 98.3 5.3 29.9 32 34 A D T 3 S+ 0 0 66 60,-0.3 57,-2.2 58,-0.1 2,-0.4 0.045 124.2 90.3 -86.6 27.5 98.8 8.7 28.2 33 35 A T E < -KL 30 88B 4 -3,-2.1 -3,-1.4 55,-0.2 2,-0.5 -0.962 55.7-163.7-128.9 143.4 99.4 6.9 25.0 34 36 A V E -KL 29 87B 0 53,-1.0 53,-1.6 -2,-0.4 2,-0.4 -0.971 12.6-162.9-124.5 112.5 97.2 5.8 22.1 35 37 A Y E +KL 28 86B 14 -7,-3.0 -7,-3.8 -2,-0.5 51,-0.2 -0.788 22.4 150.7 -96.0 139.9 98.7 3.3 19.8 36 38 A C E - L 0 85B 0 49,-0.8 49,-2.4 -2,-0.4 -9,-0.1 -0.957 54.4 -69.6-159.6 159.8 97.1 2.8 16.4 37 39 A P E > - L 0 84B 0 0, 0.0 3,-1.7 0, 0.0 47,-0.3 -0.315 40.2-131.1 -57.4 131.9 98.3 1.7 12.9 38 40 A R G > S+ 0 0 28 45,-3.7 3,-1.3 1,-0.3 46,-0.2 0.656 101.5 75.6 -61.2 -13.6 100.4 4.4 11.3 39 41 A H G > + 0 0 26 44,-0.4 3,-0.9 1,-0.3 -1,-0.3 0.333 66.1 91.6 -81.1 11.2 98.3 4.2 8.2 40 42 A V G < S+ 0 0 0 -3,-1.7 -17,-0.3 1,-0.3 -1,-0.3 0.771 79.3 64.1 -71.3 -22.4 95.6 6.1 10.0 41 43 A I G < S+ 0 0 2 -3,-1.3 -1,-0.3 -4,-0.2 2,-0.2 -0.143 96.9 80.6 -91.9 39.0 97.4 9.0 8.4 42 44 A C < + 0 0 7 -3,-0.9 -20,-0.3 -2,-0.2 -19,-0.3 -0.557 49.1 179.2-128.0-167.5 96.5 7.8 4.9 43 45 A T > - 0 0 43 3,-0.5 3,-1.7 -2,-0.2 -2,-0.0 -0.820 57.5 -60.3 169.8 156.9 93.7 7.7 2.3 44 46 A A T 3 S+ 0 0 90 1,-0.3 3,-0.4 -2,-0.2 4,-0.3 0.594 130.4 52.2 -18.2 -42.1 92.9 6.5 -1.2 45 47 A E T 3 S+ 0 0 157 1,-0.2 2,-0.9 2,-0.1 3,-0.3 0.947 113.0 39.4 -69.0 -53.2 95.8 8.7 -2.6 46 48 A D S < S+ 0 0 46 -3,-1.7 -3,-0.5 1,-0.2 -1,-0.2 -0.636 91.0 85.6-103.1 76.1 98.6 7.6 -0.3 47 49 A M + 0 0 70 -2,-0.9 140,-1.9 -3,-0.4 -1,-0.2 0.585 67.1 70.7-134.5 -46.1 98.2 3.8 0.2 48 50 A L S S- 0 0 117 -4,-0.3 -2,-0.1 -3,-0.3 138,-0.1 0.813 136.3 -20.1 -46.5 -34.2 99.9 1.9 -2.7 49 51 A N S S- 0 0 93 137,-0.1 -1,-0.3 136,-0.0 -2,-0.1 -0.237 80.8-172.3-176.5 74.2 103.1 3.1 -1.1 50 52 A P - 0 0 5 0, 0.0 2,-1.0 0, 0.0 3,-0.2 -0.398 26.5-131.0 -75.8 153.2 102.8 6.1 1.3 51 53 A N > - 0 0 86 1,-0.2 4,-3.7 -2,-0.1 3,-0.3 -0.776 28.3-177.4-103.0 82.3 105.8 7.7 2.8 52 54 A Y H > S+ 0 0 6 -2,-1.0 4,-3.4 1,-0.2 5,-0.4 0.928 76.5 59.0 -45.5 -59.5 104.6 7.7 6.3 53 55 A E H > S+ 0 0 103 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.889 118.1 32.9 -37.6 -55.1 107.6 9.6 7.7 54 56 A D H > S+ 0 0 80 -3,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.950 116.0 56.1 -68.9 -50.6 106.8 12.5 5.3 55 57 A L H < S+ 0 0 14 -4,-3.7 3,-0.3 1,-0.2 -2,-0.2 0.796 112.2 44.2 -51.9 -32.9 103.0 12.0 5.5 56 58 A L H >< S+ 0 0 5 -4,-3.4 3,-2.7 -5,-0.3 -1,-0.2 0.847 101.6 63.9 -82.9 -36.9 103.1 12.4 9.3 57 59 A I H 3< S+ 0 0 135 -4,-1.6 -1,-0.2 -5,-0.4 -2,-0.2 0.574 101.2 55.9 -64.5 -6.6 105.5 15.3 9.4 58 60 A R T 3< S+ 0 0 161 -4,-0.6 2,-0.3 -3,-0.3 -1,-0.3 0.432 98.7 79.0-101.5 -4.9 102.7 17.1 7.6 59 61 A K < - 0 0 57 -3,-2.7 2,-0.3 19,-0.0 19,-0.1 -0.768 63.0-163.8-104.1 149.1 100.3 16.2 10.4 60 62 A S >> - 0 0 62 -2,-0.3 3,-2.3 17,-0.0 4,-0.7 -0.747 42.2 -92.1-122.3 173.0 100.1 18.0 13.8 61 63 A N G >4 S+ 0 0 42 1,-0.3 3,-0.9 -2,-0.3 14,-0.2 0.856 126.3 60.0 -56.5 -34.2 98.5 16.8 17.0 62 64 A H G 34 S+ 0 0 177 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.643 91.3 72.2 -68.3 -12.4 95.2 18.6 16.0 63 65 A S G <4 S+ 0 0 35 -3,-2.3 -42,-0.8 -43,-0.1 -1,-0.2 0.912 90.1 70.6 -65.6 -43.2 95.3 16.3 12.9 64 66 A F E << -J 20 0B 5 -3,-0.9 2,-0.4 -4,-0.7 11,-0.4 -0.513 60.9-166.2 -82.9 142.3 94.3 13.4 15.1 65 67 A L E -J 19 0B 50 -46,-3.1 -46,-2.4 -2,-0.2 2,-0.5 -0.854 10.4-174.4-129.2 92.5 90.9 12.9 16.8 66 68 A V E -JM 18 73B 0 7,-0.7 7,-3.0 -2,-0.4 2,-0.4 -0.773 10.5-170.0 -89.3 128.0 91.2 10.1 19.4 67 69 A Q E -JM 17 72B 53 -50,-3.3 -50,-2.9 -2,-0.5 2,-0.4 -0.950 23.9-179.4-127.9 145.5 87.8 9.2 20.9 68 70 A A E > S- M 0 71B 23 3,-2.1 3,-2.0 -2,-0.4 -52,-0.1 -0.957 73.9 -43.3-136.2 109.7 86.6 7.2 23.9 69 71 A G T 3 S- 0 0 67 -2,-0.4 -1,-0.1 1,-0.3 -52,-0.1 -0.295 120.7 -28.6 61.4-150.8 82.8 7.2 24.2 70 72 A N T 3 S+ 0 0 178 -3,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.274 122.5 102.9 -80.3 15.8 81.4 10.6 23.6 71 73 A V E < -M 68 0B 88 -3,-2.0 -3,-2.1 2,-0.0 2,-0.5 -0.725 62.4-149.5 -99.4 148.4 84.7 11.8 25.0 72 74 A Q E -M 67 0B 125 -2,-0.3 2,-0.9 -5,-0.2 -5,-0.2 -0.980 10.0-142.0-119.2 126.4 87.5 13.2 22.9 73 75 A L E -M 66 0B 3 -7,-3.0 -7,-0.7 -2,-0.5 2,-0.0 -0.787 19.3-131.7 -91.8 104.5 91.1 12.7 24.0 74 76 A R - 0 0 156 -2,-0.9 16,-2.8 -9,-0.1 2,-0.7 -0.337 21.3-136.8 -53.8 122.3 93.1 15.9 23.2 75 77 A V B +O 89 0C 10 -11,-0.4 14,-0.3 -14,-0.2 13,-0.1 -0.807 26.7 177.5 -89.2 117.0 96.2 14.5 21.5 76 78 A I + 0 0 77 12,-1.9 2,-0.3 -2,-0.7 13,-0.2 0.065 62.4 15.0-108.4 22.8 99.2 16.4 22.9 77 79 A G - 0 0 14 11,-0.8 11,-0.4 -16,-0.1 2,-0.3 -0.865 58.2-161.0 175.2 151.3 102.0 14.6 21.0 78 80 A H + 0 0 60 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.948 15.2 158.8-154.3 129.3 102.6 12.3 18.1 79 81 A S E -N 86 0B 48 7,-2.8 7,-3.2 -2,-0.3 2,-0.5 -0.957 32.1-129.3-142.4 155.8 105.4 10.1 17.1 80 82 A M E -N 85 0B 50 -2,-0.3 2,-0.7 5,-0.3 5,-0.3 -0.948 14.0-164.4-112.3 127.3 105.5 7.1 14.8 81 83 A Q E > -N 84 0B 60 3,-2.2 3,-2.5 -2,-0.5 2,-0.5 -0.891 62.4 -63.6-112.9 98.9 107.1 3.9 16.1 82 84 A N T 3 S- 0 0 74 -2,-0.7 95,-0.2 1,-0.3 96,-0.1 -0.477 122.5 -11.9 62.4-110.8 107.8 1.7 13.0 83 85 A C T 3 S+ 0 0 13 94,-0.8 -45,-3.7 -2,-0.5 -44,-0.4 0.393 127.1 78.9-101.4 4.3 104.3 1.0 11.7 84 86 A L E < S-LN 37 81B 0 -3,-2.5 -3,-2.2 -47,-0.3 2,-0.5 -0.678 71.4-133.3-108.6 164.2 102.5 2.3 14.7 85 87 A L E -LN 36 80B 0 -49,-2.4 -49,-0.8 -5,-0.3 2,-0.8 -0.976 10.3-152.6-117.3 121.8 101.7 5.8 15.9 86 88 A R E -LN 35 79B 60 -7,-3.2 -7,-2.8 -2,-0.5 2,-0.6 -0.872 17.6-170.3 -92.6 116.9 102.4 6.7 19.5 87 89 A L E -L 34 0B 0 -53,-1.6 -53,-1.0 -2,-0.8 -9,-0.2 -0.870 11.7-148.8-114.0 99.4 99.9 9.4 20.2 88 90 A K E -L 33 0B 60 -2,-0.6 -12,-1.9 -11,-0.4 -11,-0.8 -0.466 19.9-162.9 -66.1 129.5 100.4 11.1 23.5 89 91 A V B -O 75 0C 1 -57,-2.2 -14,-0.2 -14,-0.3 -15,-0.1 -0.850 30.5-119.6-117.0 153.3 97.1 12.3 24.9 90 92 A D S S+ 0 0 69 -16,-2.8 2,-0.4 -2,-0.3 -15,-0.1 0.399 98.0 61.8 -68.3 3.8 96.2 14.8 27.6 91 93 A T S S- 0 0 56 -17,-0.3 2,-0.6 -60,-0.1 -2,-0.2 -0.991 74.5-139.9-140.0 130.1 94.6 12.0 29.6 92 94 A S - 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