==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-MAY-07 2PWX . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR S.CHEN,T.HU,H.JIANG,X.SHEN . 289 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13950.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 22.1 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 2.4 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 . 25 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 2 1 0 0 1 0 1 1 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 2 1 1 3 3 0 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 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 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 4 A R 0 0 132 0, 0.0 283,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -8.8 3.4 14.2 9.6 2 5 A K - 0 0 28 1,-0.1 2,-0.5 122,-0.0 282,-0.0 0.221 360.0 -88.7 -73.9-155.6 -0.4 14.0 9.6 3 6 A M - 0 0 89 121,-0.1 121,-0.4 118,-0.0 -1,-0.1 -0.935 37.3-161.1-131.0 112.5 -2.6 16.9 8.8 4 7 A A - 0 0 39 -2,-0.5 119,-0.2 119,-0.1 117,-0.1 -0.258 10.4-173.8 -81.6 171.7 -3.8 19.3 11.5 5 8 A F - 0 0 112 1,-0.2 117,-0.9 117,-0.1 -1,-0.0 -0.869 22.7-111.7-152.8-176.8 -6.8 21.7 11.3 6 9 A P + 0 0 87 0, 0.0 -1,-0.2 0, 0.0 115,-0.1 0.841 29.6 161.5 -89.8 -96.2 -8.6 24.6 13.2 7 10 A S >> - 0 0 31 1,-0.1 3,-1.6 3,-0.1 4,-1.4 0.985 16.4-173.5 64.9 63.0 -12.2 24.3 14.7 8 11 A A H 3> S+ 0 0 76 1,-0.3 4,-1.3 2,-0.2 5,-0.1 0.702 75.9 76.6 -57.9 -19.2 -11.9 27.3 17.0 9 12 A K H 34 S+ 0 0 104 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.882 102.8 34.4 -60.1 -39.8 -15.3 26.1 18.3 10 13 A V H X> S+ 0 0 1 -3,-1.6 3,-1.3 1,-0.2 4,-0.5 0.786 108.7 65.2 -86.3 -30.8 -13.6 23.4 20.3 11 14 A E H >< S+ 0 0 67 -4,-1.4 3,-0.5 1,-0.3 -2,-0.2 0.762 96.4 59.0 -64.6 -23.4 -10.4 25.3 21.1 12 15 A G T 3< S+ 0 0 18 -4,-1.3 -1,-0.3 1,-0.2 82,-0.2 0.718 99.8 58.3 -76.9 -19.4 -12.5 27.7 23.2 13 16 A C T <4 S+ 0 0 0 -3,-1.3 15,-3.5 -4,-0.2 2,-0.3 0.587 85.5 102.8 -84.3 -12.2 -13.7 24.7 25.3 14 17 A M E << +A 27 0A 21 -3,-0.5 2,-0.3 -4,-0.5 13,-0.2 -0.562 38.9 152.5 -82.4 135.9 -10.2 23.7 26.4 15 18 A V E -A 26 0A 5 11,-2.4 11,-3.6 -2,-0.3 2,-0.4 -0.849 35.4-115.6-143.8 175.7 -8.7 24.5 29.8 16 19 A Q E -AB 25 66A 43 50,-2.2 50,-2.5 9,-0.3 2,-0.4 -0.937 15.7-154.0-123.4 147.1 -6.1 23.0 32.1 17 20 A V E -AB 24 65A 0 7,-2.6 7,-1.8 -2,-0.4 2,-0.4 -0.969 8.2-167.0-121.6 131.9 -6.4 21.5 35.6 18 21 A T E +AB 23 64A 25 46,-2.3 46,-2.1 -2,-0.4 2,-0.3 -0.958 12.1 167.6-121.1 136.5 -3.7 21.4 38.1 19 22 A C E > -AB 22 63A 5 3,-2.0 3,-1.9 -2,-0.4 2,-0.4 -0.927 68.5 -31.9-147.5 119.6 -3.6 19.3 41.3 20 23 A G T 3 S- 0 0 67 42,-0.6 20,-0.1 -2,-0.3 22,-0.1 -0.589 128.7 -27.1 69.5-124.2 -0.5 18.8 43.4 21 24 A T T 3 S+ 0 0 145 -2,-0.4 2,-0.4 18,-0.1 -1,-0.3 0.208 117.5 99.4-108.2 16.7 2.3 18.9 40.8 22 25 A T E < -A 19 0A 45 -3,-1.9 -3,-2.0 17,-0.3 2,-0.4 -0.816 43.9-177.7-108.3 144.6 0.2 17.6 37.8 23 26 A T E +A 18 0A 69 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.994 12.9 158.8-138.2 129.1 -1.3 19.6 35.0 24 27 A L E -A 17 0A 8 -7,-1.8 -7,-2.6 -2,-0.4 2,-0.2 -0.876 43.8 -83.3-139.8 172.6 -3.5 18.2 32.2 25 28 A N E -A 16 0A 7 117,-2.4 2,-0.3 -2,-0.3 -9,-0.3 -0.550 42.6-170.9 -82.2 143.1 -6.1 19.4 29.7 26 29 A G E -A 15 0A 0 -11,-3.6 -11,-2.4 -2,-0.2 2,-0.5 -0.911 22.2-119.7-130.9 159.5 -9.7 19.6 30.7 27 30 A L E -AC 14 34A 0 7,-2.9 7,-2.7 -2,-0.3 2,-0.7 -0.890 21.9-156.3-104.3 126.6 -13.0 20.2 28.8 28 31 A W E + C 0 33A 20 -15,-3.5 2,-0.4 -2,-0.5 5,-0.2 -0.865 22.5 160.2-110.5 105.2 -15.0 23.3 29.8 29 32 A L E > - C 0 32A 0 3,-2.2 3,-2.3 -2,-0.7 -2,-0.0 -0.985 66.8 -35.0-123.8 130.3 -18.7 23.2 29.0 30 33 A D T 3 S- 0 0 74 -2,-0.4 62,-2.7 62,-0.4 64,-0.1 -0.353 123.6 -32.8 54.3-134.9 -21.2 25.6 30.8 31 34 A D T 3 S+ 0 0 53 60,-0.3 57,-1.8 58,-0.1 2,-0.4 -0.064 120.9 94.9-104.7 33.3 -19.9 25.9 34.4 32 35 A T E < -CD 29 87A 11 -3,-2.3 -3,-2.2 55,-0.2 2,-0.4 -0.970 54.7-160.9-125.1 141.5 -18.4 22.4 34.5 33 36 A V E -CD 28 86A 0 53,-2.4 53,-1.9 -2,-0.4 2,-0.4 -0.986 9.0-160.4-122.6 128.0 -14.9 21.3 33.7 34 37 A Y E +CD 27 85A 11 -7,-2.7 -7,-2.9 -2,-0.4 51,-0.2 -0.902 22.2 144.2-112.2 138.6 -14.1 17.6 32.9 35 38 A C E - D 0 84A 0 49,-1.4 49,-3.5 -2,-0.4 -9,-0.1 -0.981 55.0 -66.4-162.2 164.5 -10.7 15.9 33.1 36 39 A P E > - D 0 83A 0 0, 0.0 3,-1.4 0, 0.0 47,-0.2 -0.320 40.0-136.6 -58.0 135.6 -9.0 12.5 34.0 37 40 A R G > S+ 0 0 38 45,-2.0 3,-1.5 1,-0.3 4,-0.1 0.685 95.2 78.7 -69.9 -16.2 -9.4 11.8 37.6 38 41 A H G > + 0 0 27 44,-0.3 3,-2.7 1,-0.3 -1,-0.3 0.692 69.0 87.0 -68.2 -11.1 -5.8 10.6 37.9 39 42 A V G < S+ 0 0 1 -3,-1.4 -17,-0.3 1,-0.3 -1,-0.3 0.874 84.0 57.8 -52.5 -36.2 -4.8 14.3 38.0 40 43 A I G < S+ 0 0 8 -3,-1.5 2,-0.3 -4,-0.2 -1,-0.3 0.525 91.5 97.3 -73.3 -4.8 -5.3 14.1 41.8 41 44 A C < - 0 0 7 -3,-2.7 2,-0.1 -4,-0.1 -22,-0.1 -0.685 65.0-143.4 -93.3 140.8 -2.7 11.3 42.0 42 45 A T > - 0 0 75 -2,-0.3 4,-1.7 1,-0.1 3,-0.1 -0.448 42.7 -96.7 -84.0 167.0 0.9 11.6 43.0 43 46 A A T 4 S+ 0 0 84 1,-0.2 4,-0.3 2,-0.2 -1,-0.1 0.895 129.5 48.3 -53.9 -40.2 3.3 9.3 41.2 44 47 A E T >4 S+ 0 0 155 1,-0.2 3,-1.6 2,-0.2 4,-0.3 0.867 102.5 60.1 -70.3 -37.3 3.1 7.0 44.2 45 48 A D G >4 S+ 0 0 41 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.901 96.6 64.8 -55.8 -40.1 -0.8 7.1 44.3 46 49 A M G 3< S+ 0 0 23 -4,-1.7 140,-2.9 1,-0.3 -1,-0.3 0.642 82.5 74.5 -58.7 -19.7 -0.8 5.6 40.8 47 50 A L G < S- 0 0 105 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.693 129.7 -17.5 -69.7 -16.2 0.8 2.3 41.8 48 51 A N S < S- 0 0 126 -3,-1.8 2,-0.3 -4,-0.3 -1,-0.2 -0.198 83.2-172.4 172.4 80.6 -2.6 1.3 43.4 49 52 A P - 0 0 22 0, 0.0 2,-0.9 0, 0.0 3,-0.1 -0.684 23.9-157.1 -97.3 142.0 -5.1 4.2 44.1 50 53 A N > - 0 0 81 -2,-0.3 4,-2.3 1,-0.2 3,-0.5 -0.900 17.3-168.8-106.6 96.3 -8.4 4.2 45.9 51 54 A Y H > S+ 0 0 7 -2,-0.9 4,-2.3 1,-0.2 5,-0.2 0.831 80.5 60.2 -59.6 -34.9 -9.8 7.3 44.2 52 55 A E H > S+ 0 0 120 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.906 111.6 41.5 -59.4 -41.5 -12.8 7.6 46.6 53 56 A D H > S+ 0 0 71 -3,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.928 113.4 50.1 -71.2 -48.8 -10.3 8.0 49.5 54 57 A L H < S+ 0 0 16 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.837 109.8 53.1 -60.5 -32.4 -7.8 10.3 47.7 55 58 A L H >< S+ 0 0 27 -4,-2.3 3,-1.5 -5,-0.2 -1,-0.2 0.869 103.0 57.3 -70.1 -35.9 -10.7 12.5 46.7 56 59 A I H 3< S+ 0 0 130 -4,-1.2 -2,-0.2 1,-0.3 -1,-0.2 0.897 100.8 58.0 -59.8 -41.6 -11.8 12.7 50.3 57 60 A R T 3< S+ 0 0 165 -4,-1.7 -1,-0.3 2,-0.0 2,-0.3 0.115 102.0 76.4 -77.7 23.9 -8.4 14.1 51.1 58 61 A K < - 0 0 66 -3,-1.5 2,-0.3 3,-0.0 -3,-0.0 -0.887 57.2-168.0-131.4 164.0 -9.0 16.9 48.6 59 62 A S > - 0 0 60 -2,-0.3 3,-2.5 17,-0.0 4,-0.4 -0.914 46.4 -88.4-143.5 166.9 -11.0 20.2 48.6 60 63 A N G > S+ 0 0 55 1,-0.3 3,-1.1 -2,-0.3 14,-0.2 0.805 125.1 58.0 -49.8 -31.7 -12.1 22.7 45.9 61 64 A H G 3 S+ 0 0 175 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.649 85.9 75.9 -75.4 -15.3 -8.8 24.6 46.5 62 65 A S G < S+ 0 0 40 -3,-2.5 -42,-0.6 -43,-0.1 2,-0.4 0.674 92.8 70.2 -66.9 -15.6 -6.6 21.6 45.7 63 66 A F E < -B 19 0A 7 -3,-1.1 2,-0.5 -4,-0.4 11,-0.4 -0.893 61.1-167.9-114.5 134.9 -7.5 22.4 42.0 64 67 A L E -B 18 0A 64 -46,-2.1 -46,-2.3 -2,-0.4 2,-0.6 -0.972 8.9-162.3-116.7 122.0 -6.5 25.2 39.8 65 68 A V E -B 17 0A 0 -2,-0.5 7,-2.9 7,-0.5 2,-0.5 -0.935 10.7-168.1-107.6 120.7 -8.4 25.7 36.6 66 69 A Q E -BE 16 71A 69 -50,-2.5 -50,-2.2 -2,-0.6 2,-0.6 -0.932 22.9-174.9-117.1 131.2 -6.6 27.8 33.9 67 70 A A E > S- E 0 70A 30 3,-3.6 3,-0.8 -2,-0.5 2,-0.3 -0.736 74.1 -70.1-114.1 75.6 -8.0 29.3 30.7 68 71 A G T 3 S- 0 0 52 -2,-0.6 -1,-0.1 1,-0.3 -52,-0.1 -0.586 118.0 -9.3 73.2-132.0 -4.7 30.7 29.5 69 72 A N T 3 S+ 0 0 162 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.198 124.5 92.2 -83.3 17.6 -3.8 33.7 31.7 70 73 A V E < -E 67 0A 75 -3,-0.8 -3,-3.6 2,-0.0 2,-0.4 -0.917 65.7-144.9-116.2 141.1 -7.3 33.4 33.3 71 74 A Q E -E 66 0A 109 -2,-0.4 2,-0.7 -5,-0.2 -5,-0.2 -0.844 0.8-152.5-106.2 140.5 -8.3 31.4 36.4 72 75 A L - 0 0 6 -7,-2.9 -7,-0.5 -2,-0.4 2,-0.0 -0.889 22.4-135.0-111.5 98.7 -11.6 29.6 36.9 73 76 A R - 0 0 142 -2,-0.7 16,-1.5 -9,-0.1 2,-0.4 -0.299 18.5-132.5 -55.5 125.7 -12.3 29.5 40.6 74 77 A V E +F 88 0A 15 -11,-0.4 14,-0.3 -14,-0.2 3,-0.1 -0.706 28.7 174.8 -84.4 129.8 -13.5 26.0 41.5 75 78 A I E + 0 0 92 12,-4.1 2,-0.3 -2,-0.4 13,-0.2 0.303 64.8 4.4-115.8 5.3 -16.6 25.9 43.7 76 79 A G E -F 87 0A 17 11,-0.9 11,-2.5 -16,-0.1 2,-0.3 -0.954 56.8-166.3-178.0 161.1 -17.3 22.2 43.8 77 80 A H E +F 86 0A 62 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.990 12.8 154.5-157.6 157.0 -16.0 18.8 42.8 78 81 A S E -F 85 0A 53 7,-1.9 7,-2.0 -2,-0.3 2,-0.4 -0.893 35.9-104.2-163.7-172.5 -17.1 15.2 42.5 79 82 A M E -F 84 0A 46 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.995 17.7-171.3-134.6 134.6 -16.2 12.1 40.5 80 83 A Q E > -F 83 0A 50 3,-2.9 3,-2.9 -2,-0.4 -43,-0.1 -0.919 65.1 -65.6-125.7 103.8 -18.0 10.4 37.6 81 84 A N T 3 S- 0 0 77 -2,-0.5 95,-0.2 1,-0.3 96,-0.2 -0.332 120.2 -13.6 53.4-120.1 -16.4 7.0 36.8 82 85 A C T 3 S+ 0 0 16 94,-1.6 -45,-2.0 93,-0.1 2,-0.4 0.278 121.6 93.0 -96.3 15.0 -12.9 7.9 35.6 83 86 A L E < -DF 36 80A 0 -3,-2.9 -3,-2.9 92,-0.3 2,-0.5 -0.851 66.8-141.9-109.1 141.9 -13.7 11.6 35.1 84 87 A L E -DF 35 79A 3 -49,-3.5 -49,-1.4 -2,-0.4 2,-0.4 -0.891 20.9-153.6 -99.0 126.8 -13.1 14.3 37.7 85 88 A R E -DF 34 78A 75 -7,-2.0 -7,-1.9 -2,-0.5 2,-0.4 -0.882 12.4-173.4-105.5 135.6 -15.9 16.8 37.6 86 89 A L E -DF 33 77A 3 -53,-1.9 -53,-2.4 -2,-0.4 2,-0.5 -0.979 16.0-147.1-130.0 142.1 -15.3 20.4 38.7 87 90 A K E -DF 32 76A 87 -11,-2.5 -12,-4.1 -2,-0.4 -11,-0.9 -0.933 18.5-165.2-109.7 121.5 -17.8 23.3 39.1 88 91 A V E - 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