==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-MAY-08 3D62 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR U.BACHA,J.BARRILA,S.B.GABELLI,Y.KISO,L.M.AMZEL,E.FREIRE . 299 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14428.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 197 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 21.1 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 . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 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 . 2 0.7 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 . 41 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 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 0 PARALLEL BRIDGES PER LADDER . 3 1 4 1 0 3 1 0 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 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 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 0 169 0, 0.0 2,-0.3 0, 0.0 297,-0.0 0.000 360.0 360.0 360.0 -77.5 51.2 12.4 31.0 2 4 A R - 0 0 200 295,-0.1 2,-0.5 1,-0.0 278,-0.0 -0.766 360.0-100.4-120.3 158.2 51.7 15.9 32.4 3 5 A K - 0 0 93 -2,-0.3 2,-0.4 122,-0.0 122,-0.1 -0.658 47.8-175.0 -75.1 119.9 54.5 18.1 33.6 4 6 A M - 0 0 84 -2,-0.5 2,-0.1 289,-0.1 120,-0.1 -0.976 17.0-151.2-132.1 127.5 54.5 18.1 37.4 5 7 A A - 0 0 29 -2,-0.4 120,-0.1 118,-0.2 3,-0.1 -0.364 35.5 -92.1 -79.6 164.9 56.5 19.9 40.0 6 8 A F - 0 0 26 142,-0.2 -1,-0.1 1,-0.1 2,-0.0 -0.387 52.9 -81.9 -72.9 153.1 57.4 18.6 43.5 7 9 A P - 0 0 96 0, 0.0 3,-0.2 0, 0.0 4,-0.2 -0.354 37.6-153.1 -53.9 134.1 55.1 19.2 46.5 8 10 A S >> + 0 0 22 1,-0.2 4,-2.6 2,-0.1 3,-1.0 0.560 65.4 102.4 -93.1 -9.4 56.1 22.7 47.8 9 11 A G H 3> S+ 0 0 50 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.843 80.2 46.2 -40.5 -58.9 55.1 22.1 51.5 10 12 A K H 34 S+ 0 0 86 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.770 117.8 43.5 -64.5 -29.6 58.5 21.6 53.0 11 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-2.1 -4,-0.2 4,-0.4 0.805 101.8 68.2 -83.0 -33.8 60.0 24.6 51.2 12 14 A E H >< S+ 0 0 80 -4,-2.6 3,-1.7 1,-0.3 -2,-0.2 0.894 94.2 56.4 -53.9 -45.2 57.0 26.9 51.9 13 15 A G T 3< S+ 0 0 26 -4,-1.3 -1,-0.3 1,-0.3 82,-0.3 0.456 104.2 57.6 -67.2 -1.1 57.8 27.0 55.6 14 16 A C T < S+ 0 0 0 -3,-2.1 15,-3.0 81,-0.1 2,-0.4 0.466 78.3 111.0-105.6 -6.3 61.3 28.3 54.8 15 17 A M E < +A 28 0A 10 -3,-1.7 2,-0.3 -4,-0.4 54,-0.2 -0.576 41.0 172.0 -83.2 128.4 60.3 31.4 52.7 16 18 A V E -A 27 0A 0 11,-2.8 11,-2.0 -2,-0.4 2,-0.7 -0.870 33.4-119.1-132.3 164.0 61.1 34.8 54.3 17 19 A Q E -AB 26 67A 38 50,-1.1 50,-1.4 -2,-0.3 2,-0.7 -0.904 25.3-171.2-110.9 106.1 61.0 38.4 53.2 18 20 A V E -AB 25 66A 0 7,-2.3 7,-2.4 -2,-0.7 2,-0.4 -0.888 9.7-179.4-100.8 111.4 64.4 40.1 53.4 19 21 A T E +AB 24 65A 12 46,-0.9 46,-2.6 -2,-0.7 2,-0.4 -0.939 11.8 178.0-115.8 138.5 64.2 43.8 52.8 20 22 A C E > -A 23 0A 4 3,-3.7 3,-1.8 -2,-0.4 2,-0.5 -0.929 65.3 -44.6-139.9 107.1 67.1 46.3 52.8 21 23 A G T 3 S- 0 0 71 42,-0.4 20,-0.1 -2,-0.4 22,-0.1 -0.586 124.3 -22.5 73.1-120.3 66.2 50.0 52.1 22 24 A T T 3 S+ 0 0 143 -2,-0.5 2,-0.5 -3,-0.0 -1,-0.3 0.279 121.2 100.5-100.1 5.2 63.8 50.2 49.2 23 25 A T E < +A 20 0A 31 -3,-1.8 -3,-3.7 17,-0.2 2,-0.4 -0.836 47.9 173.1 -97.1 124.8 65.0 46.7 48.1 24 26 A T E +A 19 0A 51 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.976 9.8 148.4-138.3 114.7 62.7 43.9 49.1 25 27 A L E -A 18 0A 6 -7,-2.4 -7,-2.3 -2,-0.4 93,-0.2 -0.922 43.5 -83.5-144.0 169.5 63.2 40.3 47.9 26 28 A N E -A 17 0A 0 117,-2.0 2,-0.3 -2,-0.3 -9,-0.2 -0.239 37.7-170.5 -77.1 162.3 62.7 36.6 49.0 27 29 A G E -A 16 0A 0 -11,-2.0 -11,-2.8 9,-0.1 2,-0.5 -0.991 22.4-120.8-151.0 153.4 65.0 34.6 51.3 28 30 A L E -AC 15 35A 0 7,-2.2 7,-2.8 -2,-0.3 2,-0.8 -0.869 21.3-155.1-103.4 127.0 65.4 31.0 52.4 29 31 A W E + C 0 34A 20 -15,-3.0 2,-0.4 -2,-0.5 5,-0.2 -0.833 21.3 164.7-111.0 98.8 65.3 30.3 56.2 30 32 A L E > - C 0 33A 0 3,-1.7 3,-2.1 -2,-0.8 -2,-0.0 -0.962 63.8 -46.7-117.9 128.4 67.1 27.1 57.3 31 33 A D T 3 S- 0 0 69 -2,-0.4 62,-2.5 62,-0.3 64,-0.1 -0.208 123.2 -22.4 42.9-132.4 67.9 26.6 61.0 32 34 A D T 3 S+ 0 0 65 60,-0.3 57,-2.0 61,-0.1 2,-0.3 -0.138 123.4 89.5 -94.9 38.8 69.4 30.0 62.3 33 35 A T E < -CD 30 88A 8 -3,-2.1 -3,-1.7 55,-0.2 2,-0.4 -0.979 54.4-163.5-134.4 146.4 70.5 31.1 58.8 34 36 A V E -CD 29 87A 0 53,-1.1 53,-1.6 -2,-0.3 2,-0.3 -0.982 10.6-161.6-132.8 118.8 68.7 33.1 56.1 35 37 A Y E +C 28 0A 15 -7,-2.8 -7,-2.2 -2,-0.4 51,-0.2 -0.716 21.9 144.6 -99.5 149.0 70.0 33.1 52.5 36 38 A C - 0 0 0 49,-0.5 49,-3.0 -2,-0.3 -9,-0.1 -0.954 54.7 -67.1-167.7 166.8 69.2 35.6 49.8 37 39 A P B > -E 84 0A 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.380 38.7-131.2 -63.4 142.5 70.8 37.3 46.8 38 40 A R G > S+ 0 0 38 45,-2.5 3,-0.9 1,-0.3 4,-0.2 0.546 98.3 79.1 -71.4 -5.5 73.6 39.8 47.8 39 41 A H G 3 + 0 0 26 44,-0.3 3,-0.4 1,-0.2 -1,-0.3 0.426 67.1 86.7 -82.5 3.8 72.0 42.4 45.5 40 42 A V G < S+ 0 0 0 -3,-1.3 -20,-0.2 1,-0.2 -17,-0.2 0.778 86.2 55.5 -69.0 -26.0 69.4 43.2 48.2 41 43 A I S < S+ 0 0 7 -3,-0.9 -1,-0.2 -4,-0.1 -2,-0.2 0.694 95.7 90.3 -78.0 -20.3 71.9 45.6 49.6 42 44 A C - 0 0 3 -3,-0.4 2,-0.2 -4,-0.2 -22,-0.1 -0.450 69.9-139.8 -76.4 148.8 72.1 47.3 46.2 43 45 A T >> - 0 0 73 -2,-0.1 3,-2.1 -22,-0.1 4,-0.7 -0.626 38.1 -92.3 -96.7 164.9 70.0 50.2 45.1 44 46 A A G >4 S+ 0 0 96 1,-0.3 3,-0.8 -2,-0.2 4,-0.1 0.842 126.9 41.1 -44.4 -47.9 68.6 50.5 41.5 45 47 A E G 34 S+ 0 0 138 1,-0.2 4,-0.4 2,-0.2 3,-0.3 0.413 102.9 68.7 -88.4 -0.9 71.5 52.5 40.2 46 48 A D G <4 S+ 0 0 50 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.541 84.0 73.2 -89.3 -9.0 74.1 50.5 42.1 47 49 A M S << S+ 0 0 40 -3,-0.8 140,-2.6 -4,-0.7 -1,-0.2 0.591 81.9 74.5 -78.2 -13.6 73.3 47.5 39.8 48 50 A L S S- 0 0 107 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.1 1.000 126.0 -13.6 -54.3 -76.6 75.1 49.4 37.0 49 51 A N S S- 0 0 101 -4,-0.4 2,-0.3 137,-0.1 -1,-0.2 -0.827 85.1-161.4-134.8 96.0 78.6 48.7 38.4 50 52 A P - 0 0 22 0, 0.0 2,-0.6 0, 0.0 -3,-0.1 -0.563 21.5-161.5 -90.6 138.2 78.4 47.3 42.0 51 53 A N >> + 0 0 80 -2,-0.3 4,-2.2 1,-0.2 3,-0.8 -0.695 21.1 179.9-111.6 75.4 81.2 47.2 44.6 52 54 A Y H 3> S+ 0 0 8 -2,-0.6 4,-3.1 1,-0.3 5,-0.2 0.807 73.3 48.2 -53.1 -50.4 79.5 44.6 46.8 53 55 A E H 3> S+ 0 0 96 1,-0.2 4,-0.8 2,-0.2 -1,-0.3 0.844 115.6 47.1 -59.9 -35.7 82.1 44.2 49.7 54 56 A D H <> S+ 0 0 92 -3,-0.8 4,-1.1 2,-0.2 -2,-0.2 0.843 113.9 46.1 -74.6 -36.6 82.3 48.0 50.0 55 57 A L H X S+ 0 0 6 -4,-2.2 4,-1.1 1,-0.2 3,-0.3 0.904 107.5 58.6 -68.6 -43.1 78.5 48.4 50.0 56 58 A L H < S+ 0 0 26 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.769 99.7 59.6 -53.8 -32.2 78.2 45.5 52.5 57 59 A I H < S+ 0 0 131 -4,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.938 97.6 56.7 -64.3 -48.2 80.4 47.6 54.8 58 60 A R H < S+ 0 0 180 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.814 101.0 79.5 -50.0 -34.2 77.9 50.5 54.9 59 61 A K < + 0 0 51 -4,-1.1 2,-0.3 2,-0.0 19,-0.1 -0.452 58.7 179.8 -81.0 149.4 75.4 47.9 56.1 60 62 A S > - 0 0 44 -2,-0.1 3,-2.5 17,-0.0 4,-0.3 -0.852 49.3 -82.0-136.3 174.5 75.1 46.6 59.7 61 63 A N G > S+ 0 0 50 1,-0.3 3,-1.0 -2,-0.3 14,-0.2 0.780 125.1 57.2 -50.9 -34.4 72.8 44.0 61.4 62 64 A H G 3 S+ 0 0 161 1,-0.2 -1,-0.3 14,-0.1 14,-0.0 0.570 89.4 75.3 -75.4 -9.8 70.0 46.6 61.8 63 65 A S G < S+ 0 0 36 -3,-2.5 2,-0.4 -43,-0.1 -42,-0.4 0.621 82.4 82.4 -76.1 -13.8 69.8 47.3 58.0 64 66 A F < - 0 0 11 -3,-1.0 2,-0.7 -4,-0.3 11,-0.3 -0.811 59.9-162.0-103.8 133.3 68.0 44.0 57.3 65 67 A L E -B 19 0A 58 -46,-2.6 -46,-0.9 -2,-0.4 2,-0.4 -0.692 14.4-177.5-114.1 76.0 64.3 43.4 57.7 66 68 A V E -BF 18 73A 0 -2,-0.7 7,-2.7 7,-0.5 2,-0.5 -0.627 3.4-172.3 -78.3 126.6 63.8 39.7 57.8 67 69 A Q E -BF 17 72A 52 -50,-1.4 2,-2.0 -2,-0.4 -50,-1.1 -0.864 18.7-160.6-128.8 98.8 60.0 38.8 58.1 68 70 A A E > S- F 0 71A 20 3,-2.0 2,-1.9 -2,-0.5 3,-1.8 -0.539 75.3 -65.7 -74.5 82.5 58.9 35.2 58.7 69 71 A G T 3 S- 0 0 48 -2,-2.0 -1,-0.1 1,-0.3 50,-0.0 -0.551 118.9 -19.7 71.9 -85.8 55.4 35.8 57.4 70 72 A N T 3 S+ 0 0 155 -2,-1.9 2,-0.5 2,-0.0 -1,-0.3 0.549 118.2 94.8-123.5 -26.4 54.4 38.2 60.1 71 73 A V E < S-F 68 0A 103 -3,-1.8 -3,-2.0 -4,-0.1 2,-0.5 -0.604 72.7-139.2 -67.5 119.9 57.0 37.4 62.8 72 74 A Q E -F 67 0A 130 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.759 17.9-138.3 -85.8 126.9 59.8 39.8 62.4 73 75 A L E -F 66 0A 11 -7,-2.7 2,-0.7 -2,-0.5 -7,-0.5 -0.668 5.7-128.7 -93.5 138.9 63.2 38.1 62.8 74 76 A R - 0 0 176 16,-0.4 16,-3.4 -2,-0.3 2,-0.5 -0.752 19.9-148.4 -86.0 111.4 66.1 39.6 64.7 75 77 A V E +G 89 0A 14 -2,-0.7 14,-0.2 -11,-0.3 -11,-0.1 -0.728 18.2 178.8 -81.7 122.1 69.3 39.4 62.5 76 78 A I E + 0 0 95 12,-2.0 2,-0.3 -2,-0.5 13,-0.2 0.311 61.8 12.1-108.3 5.7 72.3 39.0 64.7 77 79 A G E -G 88 0A 18 11,-0.9 11,-0.8 -16,-0.1 2,-0.4 -0.879 55.0-154.4 178.3 144.7 75.0 38.8 62.0 78 80 A H E +G 87 0A 65 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.988 18.6 161.2-132.9 138.6 75.9 39.3 58.3 79 81 A S E -G 86 0A 50 7,-1.8 7,-2.2 -2,-0.4 2,-0.3 -0.968 35.2-117.0-156.2 142.0 78.5 37.8 56.1 80 82 A M E -G 85 0A 58 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.632 20.4-173.0 -84.8 135.5 79.0 37.4 52.3 81 83 A Q E > -G 84 0A 37 3,-3.1 3,-2.1 -2,-0.3 2,-0.4 -0.750 60.4 -75.4-128.3 82.3 79.1 33.9 50.8 82 84 A N T 3 S- 0 0 89 -2,-0.4 95,-0.2 1,-0.3 -1,-0.1 -0.510 114.6 -12.2 57.4-115.5 80.1 34.5 47.1 83 85 A C T 3 S+ 0 0 16 94,-1.3 -45,-2.5 -2,-0.4 2,-0.3 0.517 126.8 80.5 -91.4 -5.8 76.9 35.8 45.5 84 86 A L E < S-EG 37 81A 0 -3,-2.1 -3,-3.1 92,-0.3 2,-0.7 -0.789 74.7-131.5-103.1 147.0 74.6 35.0 48.5 85 87 A L E - G 0 80A 1 -49,-3.0 2,-0.5 -2,-0.3 -49,-0.5 -0.866 19.6-152.8 -96.8 110.4 74.2 37.0 51.7 86 88 A R E - G 0 79A 96 -7,-2.2 -7,-1.8 -2,-0.7 2,-0.6 -0.741 12.5-169.5 -85.9 119.8 74.4 34.6 54.7 87 89 A L E -DG 34 78A 0 -53,-1.6 -53,-1.1 -2,-0.5 2,-0.4 -0.888 13.0-152.4-121.2 103.1 72.4 36.0 57.7 88 90 A K E -DG 33 77A 73 -11,-0.8 -12,-2.0 -2,-0.6 -11,-0.9 -0.581 29.6-164.5 -69.2 125.3 72.8 34.4 61.1 89 91 A V E - G 0 75A 4 -57,-2.0 2,-0.4 -2,-0.4 -14,-0.2 -0.729 27.2-113.9-116.5 159.0 69.4 35.0 62.9 90 92 A D S S+ 0 0 73 -16,-3.4 -16,-0.4 -2,-0.2 -57,-0.0 -0.763 97.2 32.7 -80.9 139.3 67.8 35.0 66.4 91 93 A T S S- 0 0 85 -2,-0.4 2,-0.3 -18,-0.1 -1,-0.1 0.788 84.1-131.3 72.2 109.6 65.2 32.2 66.4 92 94 A S - 0 0 67 -60,-0.1 -60,-0.3 1,-0.1 -61,-0.1 -0.670 36.9 -86.3 -89.1 148.8 66.1 29.1 64.3 93 95 A N > - 0 0 8 -62,-2.5 3,-0.5 -2,-0.3 -62,-0.3 -0.334 33.9-168.6 -60.9 117.6 63.5 27.8 61.9 94 96 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.2 0, 0.0 -64,-0.0 0.733 88.3 54.8 -74.9 -22.9 61.2 25.3 63.6 95 97 A K T 3 S+ 0 0 157 -82,-0.3 -82,-0.1 -64,-0.1 -81,-0.1 0.457 77.0 136.5 -89.9 0.5 59.7 24.1 60.3 96 98 A T < - 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