==== 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 30-JUN-05 2A5I . COMPND 2 MOLECULE: 3C-LIKE PEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.-W.LEE,M.M.CHERNEY,C.HUITEMA,J.LIU,K.E.JAMES,J.C.POWERS,L. . 307 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 60.6 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 . 68 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 2.3 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 . 22 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 1 0 2 2 0 0 0 1 0 1 1 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 0 3 2 1 3 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 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 1 A S 0 0 159 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0 167.7 -23.2 5.5 23.2 2 2 A G - 0 0 41 212,-0.1 2,-0.3 1,-0.1 280,-0.0 -0.199 360.0-130.4 103.8 159.3 -19.7 6.5 24.2 3 3 A F + 0 0 29 -2,-0.1 2,-0.3 279,-0.1 -1,-0.1 -0.886 31.1 163.5-152.5 122.0 -16.5 6.5 22.3 4 4 A R - 0 0 191 -2,-0.3 2,-0.5 2,-0.0 295,-0.0 -0.961 44.5-105.8-141.4 145.2 -13.3 5.0 23.6 5 5 A K - 0 0 84 -2,-0.3 2,-0.4 122,-0.1 122,-0.1 -0.686 52.0-172.2 -69.1 129.3 -10.0 3.9 22.1 6 6 A M - 0 0 79 -2,-0.5 2,-0.2 120,-0.1 120,-0.1 -0.973 20.5-147.4-136.3 147.3 -10.3 0.2 22.1 7 7 A A - 0 0 28 -2,-0.4 120,-0.1 118,-0.1 3,-0.1 -0.493 32.4 -99.2 -97.7 163.0 -8.1 -2.7 21.4 8 8 A F - 0 0 21 142,-0.2 2,-0.1 -2,-0.2 -1,-0.1 -0.499 55.3 -86.5 -74.2 151.0 -9.1 -6.1 20.0 9 9 A P - 0 0 102 0, 0.0 3,-0.4 0, 0.0 4,-0.2 -0.443 42.2-148.2 -65.3 141.4 -9.5 -8.7 22.5 10 10 A S >> + 0 0 15 1,-0.2 4,-2.4 2,-0.1 3,-0.9 0.489 65.9 101.0-100.8 2.3 -6.0 -10.1 23.0 11 11 A G H 3> S+ 0 0 46 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.759 78.2 55.4 -63.9 -36.4 -6.5 -13.8 23.8 12 12 A K H 34 S+ 0 0 78 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.1 0.914 114.4 42.6 -67.1 -32.7 -5.8 -15.3 20.4 13 13 A V H X4 S+ 0 0 0 -3,-0.9 3,-2.5 1,-0.2 4,-0.4 0.883 105.3 63.1 -83.2 -29.7 -2.3 -13.5 20.5 14 14 A E H >< S+ 0 0 87 -4,-2.4 3,-1.3 1,-0.3 -1,-0.2 0.868 97.4 57.6 -58.7 -37.7 -1.6 -14.3 24.2 15 15 A G T 3< S+ 0 0 19 -4,-1.5 -1,-0.3 1,-0.2 82,-0.2 0.467 105.3 54.4 -74.7 5.4 -1.6 -18.0 23.3 16 16 A C T < S+ 0 0 0 -3,-2.5 15,-2.6 -5,-0.1 2,-0.6 0.402 83.3 108.0-113.0 1.0 1.2 -17.2 20.8 17 17 A M E < +A 30 0A 14 -3,-1.3 54,-0.3 -4,-0.4 13,-0.2 -0.717 37.8 159.0 -97.2 132.0 3.6 -15.5 23.1 18 18 A V E -A 29 0A 2 11,-2.6 11,-3.7 -2,-0.6 2,-0.4 -0.728 37.1-111.9-133.5 176.3 6.9 -17.0 24.2 19 19 A Q E -AB 28 69A 32 50,-1.7 50,-3.0 9,-0.3 2,-0.4 -0.896 23.6-163.6-115.0 132.7 10.2 -16.1 25.6 20 20 A V E -AB 27 68A 0 7,-2.5 7,-2.2 -2,-0.4 2,-0.4 -0.999 6.1-169.7-118.8 126.9 13.4 -16.6 23.5 21 21 A T E +AB 26 67A 19 46,-2.2 46,-2.5 -2,-0.4 2,-0.4 -0.965 12.5 174.9-121.2 129.8 16.8 -16.5 25.2 22 22 A C E > S-AB 25 66A 8 3,-2.3 3,-2.0 -2,-0.4 2,-0.4 -0.962 72.5 -42.8-134.0 103.6 20.3 -16.3 23.4 23 23 A G T 3 S- 0 0 68 42,-0.5 22,-0.1 -2,-0.4 20,-0.0 -0.520 125.3 -21.5 78.4-124.3 23.0 -16.0 25.9 24 24 A T T 3 S+ 0 0 146 -2,-0.4 2,-0.5 -3,-0.1 -1,-0.3 0.306 117.0 101.3 -99.8 2.1 22.1 -13.6 28.7 25 25 A T E < +A 22 0A 37 -3,-2.0 -3,-2.3 17,-0.2 2,-0.4 -0.820 46.1 179.4 -93.0 130.1 19.5 -11.9 26.4 26 26 A T E +A 21 0A 48 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.957 12.8 150.8-124.5 133.1 15.8 -12.7 26.8 27 27 A L E -A 20 0A 1 -7,-2.2 -7,-2.5 -2,-0.4 2,-0.2 -0.915 44.1 -79.6-155.0 178.5 13.0 -11.1 24.7 28 28 A N E -A 19 0A 0 117,-1.8 2,-0.3 -2,-0.3 -9,-0.3 -0.587 39.0-174.4 -89.1 149.4 9.6 -12.0 23.5 29 29 A G E -A 18 0A 0 -11,-3.7 -11,-2.6 -2,-0.2 2,-0.4 -0.922 21.2-127.0-135.3-176.0 8.7 -14.1 20.6 30 30 A L E -AC 17 37A 0 7,-1.7 7,-2.5 -2,-0.3 2,-0.5 -0.986 17.6-159.1-138.7 115.5 5.6 -15.2 18.6 31 31 A W E + C 0 36A 20 -15,-2.6 2,-0.4 -2,-0.4 5,-0.2 -0.901 18.1 166.0-107.2 120.2 4.9 -18.9 18.1 32 32 A L E > - C 0 35A 0 3,-1.8 3,-1.8 -2,-0.5 2,-0.2 -0.999 66.8 -34.1-145.1 113.3 2.6 -19.8 15.2 33 33 A D T 3 S- 0 0 70 -2,-0.4 62,-2.5 62,-0.4 64,-0.1 -0.437 126.2 -27.2 69.3-135.8 2.4 -23.3 14.0 34 34 A D T 3 S+ 0 0 71 60,-0.3 57,-1.8 -2,-0.2 2,-0.3 0.062 119.9 87.4 -95.8 41.5 5.9 -24.7 14.3 35 35 A T E < -CD 32 90A 14 -3,-1.8 -3,-1.8 55,-0.2 2,-0.4 -0.926 56.8-154.0-136.0 143.0 7.9 -21.4 14.0 36 36 A V E -CD 31 89A 0 53,-2.4 53,-2.7 -2,-0.3 2,-0.3 -0.996 13.4-160.4-111.2 134.8 9.0 -18.8 16.6 37 37 A Y E +CD 30 88A 23 -7,-2.5 -7,-1.7 -2,-0.4 51,-0.2 -0.865 22.4 151.2-109.6 137.0 9.6 -15.2 15.2 38 38 A C E - D 0 87A 0 49,-1.7 49,-2.7 -2,-0.3 -9,-0.1 -0.984 51.7 -75.7-159.8 164.0 11.6 -12.6 17.2 39 39 A P E > - D 0 86A 0 0, 0.0 3,-1.6 0, 0.0 47,-0.2 -0.454 37.9-134.5 -64.2 138.8 13.9 -9.6 16.8 40 40 A R G > S+ 0 0 37 45,-2.7 3,-2.7 1,-0.3 4,-0.2 0.788 96.4 83.2 -69.3 -21.0 17.3 -10.7 15.5 41 41 A H G > + 0 0 10 44,-0.4 3,-1.0 1,-0.3 -1,-0.3 0.595 64.2 88.4 -60.5 -4.0 18.9 -8.4 18.1 42 42 A V G < S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.2 -17,-0.2 0.756 86.1 55.3 -58.8 -21.9 18.4 -11.3 20.5 43 43 A I G < S+ 0 0 5 -3,-2.7 -1,-0.2 -4,-0.1 -2,-0.2 0.533 85.0 105.3 -92.3 -5.2 21.9 -12.3 19.2 44 44 A C < - 0 0 7 -3,-1.0 2,-0.3 -4,-0.2 5,-0.1 -0.349 60.5-139.6 -64.9 153.3 23.7 -9.0 20.0 45 45 A T > - 0 0 69 3,-0.3 3,-1.4 1,-0.1 -2,-0.1 -0.794 25.3-104.7-116.0 164.9 26.1 -8.8 22.9 46 46 A A T 3 S+ 0 0 90 -2,-0.3 3,-0.4 1,-0.3 -1,-0.1 0.863 117.3 50.7 -52.8 -43.8 26.6 -6.0 25.4 47 47 A E T 3 S+ 0 0 165 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.608 111.7 45.3 -79.0 -15.8 29.8 -4.9 23.8 48 48 A D < + 0 0 64 -3,-1.4 -3,-0.3 1,-0.1 -1,-0.2 -0.502 61.0 120.6-127.8 77.4 28.6 -4.6 20.2 49 49 A M S S+ 0 0 57 -3,-0.4 140,-3.0 -2,-0.2 -1,-0.1 0.576 70.8 66.1-104.7 -5.1 25.3 -2.9 20.0 50 50 A L S S+ 0 0 85 138,-0.2 140,-0.1 1,-0.2 -1,-0.1 0.933 121.2 3.8 -82.2 -47.8 26.6 -0.1 17.7 51 51 A N S S+ 0 0 99 137,-0.1 -1,-0.2 138,-0.1 -2,-0.1 -0.413 75.2 173.9-137.2 51.2 27.5 -2.1 14.6 52 52 A P - 0 0 16 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.402 24.1-147.1 -63.8 146.0 26.5 -5.7 15.0 53 53 A N > - 0 0 82 1,-0.1 4,-2.3 2,-0.0 5,-0.2 -0.931 15.0-170.4-107.1 106.2 26.9 -7.7 11.8 54 54 A Y H > S+ 0 0 5 -2,-0.7 4,-2.2 2,-0.2 5,-0.2 0.808 80.2 56.9 -70.4 -36.5 24.1 -10.1 12.1 55 55 A E H > S+ 0 0 112 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.940 116.1 39.5 -60.9 -39.5 25.0 -12.4 9.3 56 56 A D H > S+ 0 0 74 1,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.746 114.3 52.1 -79.9 -30.9 28.3 -12.9 11.0 57 57 A L H < S+ 0 0 38 -4,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.804 112.7 48.1 -71.0 -30.1 26.8 -13.0 14.5 58 58 A L H >< S+ 0 0 17 -4,-2.2 3,-3.6 2,-0.2 -2,-0.2 0.897 99.0 61.4 -80.3 -43.1 24.4 -15.7 13.3 59 59 A I H 3< S+ 0 0 142 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.857 102.8 56.4 -56.6 -32.2 26.8 -18.1 11.6 60 60 A R T 3< S+ 0 0 173 -4,-0.9 2,-0.3 2,-0.0 -1,-0.3 0.422 97.2 85.9 -69.8 -3.4 28.4 -18.4 15.0 61 61 A K < - 0 0 62 -3,-3.6 2,-0.2 2,-0.0 -3,-0.0 -0.781 59.7-165.0 -96.7 143.5 25.0 -19.6 16.5 62 62 A S > - 0 0 35 -2,-0.3 3,-0.9 1,-0.1 4,-0.2 -0.687 39.8 -97.4-111.0-179.2 23.6 -23.1 16.5 63 63 A N G > S+ 0 0 53 1,-0.2 3,-1.2 -2,-0.2 14,-0.2 0.890 125.7 51.8 -57.5 -40.9 20.0 -24.5 17.1 64 64 A H G 3 S+ 0 0 165 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.516 90.9 77.9 -79.6 -2.7 20.9 -25.2 20.8 65 65 A S G < S+ 0 0 39 -3,-0.9 -42,-0.5 -43,-0.1 2,-0.4 0.629 90.8 63.6 -70.5 -18.5 22.2 -21.6 21.1 66 66 A F E < -B 22 0A 7 -3,-1.2 2,-0.5 -4,-0.2 11,-0.3 -0.902 66.5-163.6-107.9 133.1 18.4 -20.5 21.4 67 67 A L E -B 21 0A 82 -46,-2.5 -46,-2.2 -2,-0.4 2,-0.5 -0.990 5.5-163.4-114.8 137.1 16.1 -21.6 24.2 68 68 A V E -BE 20 75A 0 7,-0.8 7,-2.8 -2,-0.5 2,-0.5 -0.986 5.0-165.8-118.0 129.0 12.4 -21.1 23.6 69 69 A Q E -BE 19 74A 61 -50,-3.0 -50,-1.7 -2,-0.5 2,-0.6 -0.934 9.9-176.5-124.1 120.3 10.1 -21.2 26.6 70 70 A A E > - E 0 73A 18 3,-3.5 3,-2.6 -2,-0.5 2,-0.2 -0.950 69.6 -48.7-118.6 107.0 6.3 -21.5 26.4 71 71 A G T 3 S- 0 0 70 -2,-0.6 -52,-0.1 -54,-0.3 50,-0.0 -0.447 121.5 -27.4 68.0-129.1 4.7 -21.3 29.8 72 72 A N T 3 S+ 0 0 150 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.3 0.426 123.3 99.7 -93.2 -0.9 6.7 -23.7 32.0 73 73 A V E < -E 70 0A 78 -3,-2.6 -3,-3.5 1,-0.0 2,-0.5 -0.638 65.7-139.5 -93.1 143.9 7.5 -25.8 28.9 74 74 A Q E -E 69 0A 99 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.896 12.7-150.4-100.0 129.8 10.7 -25.7 26.8 75 75 A L E -E 68 0A 11 -7,-2.8 -7,-0.8 -2,-0.5 2,-0.4 -0.733 17.5-127.9 -97.3 125.7 10.4 -25.9 23.1 76 76 A R - 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