==== 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 27-APR-06 2GT7 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR T.-W.LEE,M.M.CHERNEY,C.HUITEMA,J.LIU,K.E.JAMES,J.C.POWERS,L. . 602 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25976.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 396 65.8 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 . 144 23.9 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 . 6 1.0 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 . 56 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 11.6 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 . 7 1.2 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 4 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 . 10 0 6 4 2 6 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 0 2 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 35 0, 0.0 441,-2.6 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 160.8 -17.5 -15.2 31.1 2 2 A G - 0 0 29 439,-0.2 2,-0.4 208,-0.1 439,-0.2 -0.066 360.0-134.5 95.7 153.3 -17.3 -13.7 27.7 3 3 A F + 0 0 33 437,-0.2 2,-0.4 275,-0.1 -1,-0.0 -0.970 32.1 166.0-141.3 127.5 -14.3 -12.2 25.9 4 4 A R - 0 0 32 -2,-0.4 2,-0.3 437,-0.0 436,-0.0 -0.985 45.8-108.4-137.7 147.5 -14.9 -9.1 24.1 5 5 A K - 0 0 63 -2,-0.4 2,-0.4 118,-0.1 282,-0.1 -0.629 49.3-166.9 -66.0 130.3 -12.6 -6.6 22.7 6 6 A M - 0 0 29 -2,-0.3 2,-0.2 422,-0.1 422,-0.2 -0.988 14.7-143.3-125.5 144.6 -13.0 -3.8 25.2 7 7 A A B -A 427 0A 6 420,-2.6 420,-2.6 -2,-0.4 116,-0.1 -0.634 33.9 -97.1 -93.8 159.6 -11.9 -0.2 25.0 8 8 A F - 0 0 6 138,-0.2 418,-0.2 -2,-0.2 -1,-0.1 -0.459 53.4 -86.9 -64.6 153.6 -10.7 1.8 28.1 9 9 A P - 0 0 3 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.437 44.1-152.9 -59.6 136.2 -13.4 3.9 29.7 10 10 A S >> + 0 0 0 1,-0.2 4,-2.4 2,-0.1 3,-1.0 0.418 64.0 101.9-101.1 -1.6 -13.0 7.2 27.7 11 11 A G H 3> S+ 0 0 18 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.862 78.4 55.1 -55.7 -41.3 -14.2 9.8 30.2 12 12 A K H 34 S+ 0 0 74 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.814 115.5 40.7 -65.4 -28.9 -10.7 11.1 31.1 13 13 A V H X4 S+ 0 0 0 -3,-1.0 3,-1.9 2,-0.1 4,-0.4 0.806 106.2 62.3 -83.0 -36.9 -10.0 11.8 27.4 14 14 A E H >< S+ 0 0 31 -4,-2.4 3,-1.4 1,-0.3 -2,-0.2 0.885 98.0 59.1 -55.4 -38.1 -13.5 13.1 26.5 15 15 A G T 3< S+ 0 0 18 -4,-1.7 78,-0.3 1,-0.3 -1,-0.3 0.485 104.6 52.2 -73.4 -3.2 -12.8 16.0 29.0 16 16 A C T < S+ 0 0 0 -3,-1.9 15,-3.5 -5,-0.1 2,-0.3 0.399 83.0 107.6-105.3 -6.8 -9.8 16.9 26.9 17 17 A M E < +J 30 0B 13 -3,-1.4 2,-0.3 -4,-0.4 50,-0.2 -0.663 38.3 161.8 -86.3 133.5 -11.4 17.2 23.4 18 18 A V E -J 29 0B 1 11,-2.0 11,-2.7 -2,-0.3 2,-0.4 -0.868 36.1-111.8-138.3 164.8 -11.9 20.6 21.8 19 19 A Q E -JK 28 65B 35 46,-2.8 46,-2.7 -2,-0.3 2,-0.4 -0.892 23.3-163.0-105.4 141.7 -12.5 21.9 18.3 20 20 A V E -JK 27 64B 0 7,-2.6 7,-2.5 -2,-0.4 2,-0.4 -0.985 7.8-171.3-123.8 128.6 -9.9 24.0 16.5 21 21 A T E +JK 26 63B 21 42,-2.2 42,-3.0 -2,-0.4 2,-0.4 -0.991 13.1 179.2-127.7 131.2 -10.9 26.0 13.4 22 22 A C E > -JK 25 62B 8 3,-2.8 3,-2.9 -2,-0.4 2,-0.1 -0.976 69.2 -55.4-126.8 114.6 -8.6 27.8 11.0 23 23 A G T 3 S- 0 0 71 38,-0.5 20,-0.0 -2,-0.4 40,-0.0 -0.321 124.6 -13.6 53.0-116.7 -10.6 29.6 8.3 24 24 A T T 3 S+ 0 0 146 -2,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.319 118.6 92.9 -96.6 5.5 -12.8 26.9 6.7 25 25 A T E < +J 22 0B 41 -3,-2.9 -3,-2.8 17,-0.2 2,-0.4 -0.911 49.3 178.6-106.9 123.0 -10.9 23.9 8.3 26 26 A T E +J 21 0B 47 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.972 12.3 148.1-119.4 135.0 -12.2 22.5 11.6 27 27 A L E -J 20 0B 4 -7,-2.5 -7,-2.6 -2,-0.4 2,-0.3 -0.828 45.0 -79.8-145.2-171.0 -10.6 19.5 13.3 28 28 A N E -J 19 0B 0 113,-2.8 2,-0.3 -2,-0.3 -9,-0.2 -0.695 34.3-166.3 -96.7 152.4 -10.1 18.3 16.9 29 29 A G E -J 18 0B 0 -11,-2.7 -11,-2.0 -2,-0.3 2,-0.6 -0.895 20.2-127.5-130.1 161.6 -7.5 19.3 19.4 30 30 A L E -JL 17 37B 0 7,-2.5 7,-2.5 -2,-0.3 2,-0.7 -0.955 21.6-155.9-112.3 120.7 -6.4 17.8 22.8 31 31 A W E + L 0 36B 20 -15,-3.5 2,-0.4 -2,-0.6 5,-0.2 -0.841 21.2 164.8-105.4 109.7 -6.4 20.3 25.6 32 32 A L E > - L 0 35B 1 3,-2.4 3,-2.2 -2,-0.7 -2,-0.1 -0.998 66.1 -38.4-126.2 128.2 -4.0 19.4 28.5 33 33 A D T 3 S- 0 0 71 -2,-0.4 58,-2.3 58,-0.4 60,-0.1 -0.328 124.9 -27.9 49.9-130.4 -3.2 22.0 31.1 34 34 A D T 3 S+ 0 0 59 56,-0.2 53,-2.6 -3,-0.1 2,-0.4 0.083 120.9 89.0-105.2 32.1 -2.9 25.3 29.0 35 35 A T E < -LM 32 86B 18 -3,-2.2 -3,-2.4 51,-0.2 2,-0.5 -0.959 56.3-158.4-125.1 135.0 -1.8 23.7 25.7 36 36 A V E -LM 31 85B 0 49,-2.9 49,-3.3 -2,-0.4 2,-0.4 -0.988 12.9-158.0-110.1 124.4 -4.0 22.5 22.9 37 37 A Y E +LM 30 84B 11 -7,-2.5 -7,-2.5 -2,-0.5 47,-0.2 -0.868 23.3 152.7 -99.3 132.4 -2.3 20.0 20.5 38 38 A C E - M 0 83B 0 45,-2.0 45,-3.0 -2,-0.4 -9,-0.1 -0.970 51.0 -76.1-150.6 165.1 -3.6 19.4 17.0 39 39 A P E > - M 0 82B 0 0, 0.0 3,-1.8 0, 0.0 43,-0.3 -0.413 37.4-132.4 -60.7 136.3 -2.5 18.3 13.6 40 40 A R G > S+ 0 0 32 41,-3.0 3,-1.8 1,-0.3 42,-0.1 0.765 98.4 79.4 -62.2 -20.6 -0.5 21.1 11.9 41 41 A H G > + 0 0 35 40,-0.4 3,-1.9 1,-0.3 -1,-0.3 0.558 66.2 88.9 -67.4 -2.6 -2.5 20.5 8.7 42 42 A V G < S+ 0 0 0 -3,-1.8 -1,-0.3 1,-0.3 -20,-0.2 0.750 84.3 56.9 -59.6 -24.3 -5.4 22.6 10.3 43 43 A I G < 0 0 19 -3,-1.8 -1,-0.3 -4,-0.1 -2,-0.2 0.332 360.0 360.0 -89.9 5.1 -3.6 25.6 8.7 44 44 A C < 0 0 76 -3,-1.9 -22,-0.1 -4,-0.1 6,-0.0 -0.873 360.0 360.0-100.6 360.0 -3.8 24.1 5.2 45 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 46 50 A L 0 0 176 0, 0.0 138,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -49.8 0.2 19.2 -2.3 47 51 A N - 0 0 114 137,-0.1 137,-0.1 139,-0.0 2,-0.1 -0.621 360.0-162.6-147.0 78.3 3.5 20.4 -1.0 48 52 A P - 0 0 28 0, 0.0 2,-0.9 0, 0.0 3,-0.2 -0.400 15.0-149.3 -74.4 142.7 2.6 22.4 2.1 49 53 A N > + 0 0 76 1,-0.2 4,-3.2 -2,-0.1 5,-0.2 -0.815 22.0 177.2-102.3 86.4 5.2 24.8 3.4 50 54 A Y H > S+ 0 0 7 -2,-0.9 4,-2.8 1,-0.2 5,-0.2 0.925 75.4 49.6 -61.3 -44.6 4.2 24.5 7.0 51 55 A E H > S+ 0 0 118 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.894 117.5 41.7 -62.3 -40.4 6.9 26.8 8.4 52 56 A D H > S+ 0 0 62 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.889 114.4 51.1 -73.8 -40.2 6.1 29.5 5.9 53 57 A L H >< S+ 0 0 48 -4,-3.2 3,-0.6 1,-0.2 -2,-0.2 0.875 106.9 54.6 -64.0 -38.3 2.3 29.0 6.2 54 58 A L H >< S+ 0 0 19 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.819 95.5 67.7 -69.9 -32.3 2.5 29.4 10.0 55 59 A I H 3< S+ 0 0 133 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.887 98.5 52.4 -48.3 -42.6 4.3 32.7 9.6 56 60 A R T << S+ 0 0 153 -4,-0.8 2,-0.4 -3,-0.6 -1,-0.3 0.483 94.1 94.5 -77.8 -1.1 1.0 34.1 8.2 57 61 A K < - 0 0 35 -3,-1.8 2,-0.3 -4,-0.1 19,-0.1 -0.763 55.0-165.8 -98.7 133.8 -1.0 32.9 11.2 58 62 A S > - 0 0 48 -2,-0.4 3,-1.1 1,-0.1 4,-0.4 -0.723 37.9-107.1-104.1 163.6 -1.8 35.0 14.2 59 63 A N G > S+ 0 0 41 -2,-0.3 3,-1.7 1,-0.2 14,-0.2 0.905 121.5 59.2 -51.3 -43.3 -3.1 33.7 17.5 60 64 A H G 3 S+ 0 0 167 1,-0.3 -1,-0.2 12,-0.1 14,-0.0 0.744 90.8 70.9 -62.6 -24.2 -6.5 35.2 16.7 61 65 A S G < S+ 0 0 47 -3,-1.1 2,-0.7 -39,-0.1 -38,-0.5 0.709 85.7 77.4 -59.1 -27.3 -6.6 33.0 13.5 62 66 A F E < -K 22 0B 4 -3,-1.7 2,-0.7 -4,-0.4 11,-0.3 -0.822 66.2-163.2 -96.1 114.9 -7.1 29.9 15.6 63 67 A L E -K 21 0B 58 -42,-3.0 -42,-2.2 -2,-0.7 2,-0.5 -0.903 11.5-173.7 -97.8 114.0 -10.7 29.5 17.0 64 68 A V E -KN 20 71B 0 -2,-0.7 7,-3.3 7,-0.7 2,-0.5 -0.931 1.2-173.9-112.9 122.2 -10.6 27.0 19.8 65 69 A Q E -KN 19 70B 55 -46,-2.7 -46,-2.8 -2,-0.5 2,-0.6 -0.971 15.1-171.6-125.3 132.4 -13.9 25.9 21.4 66 70 A A E > S- N 0 69B 18 3,-3.1 3,-2.5 -2,-0.5 2,-0.2 -0.949 73.6 -50.1-120.9 105.6 -14.4 23.7 24.4 67 71 A G T 3 S- 0 0 65 -2,-0.6 -48,-0.1 1,-0.3 50,-0.0 -0.501 123.6 -25.6 57.1-125.4 -18.1 22.9 24.6 68 72 A N T 3 S+ 0 0 172 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.343 119.4 100.9 -94.5 4.9 -19.7 26.4 24.3 69 73 A V E < -N 66 0B 92 -3,-2.5 -3,-3.1 2,-0.0 2,-0.5 -0.823 65.2-141.8-102.0 125.8 -16.7 28.2 25.6 70 74 A Q E -N 65 0B 139 -2,-0.5 2,-0.6 -5,-0.2 -5,-0.2 -0.701 17.6-145.0 -80.7 124.2 -14.2 30.0 23.2 71 75 A L E -N 64 0B 6 -7,-3.3 -7,-0.7 -2,-0.5 2,-0.4 -0.854 14.8-127.7 -95.2 124.8 -10.6 29.5 24.5 72 76 A R - 0 0 149 -2,-0.6 16,-1.7 -9,-0.1 2,-0.5 -0.551 19.0-139.6 -75.5 119.9 -8.4 32.5 23.9 73 77 A V E +O 87 0B 13 -2,-0.4 14,-0.3 -11,-0.3 3,-0.1 -0.712 26.2 173.0 -82.3 126.0 -5.2 31.5 22.1 74 78 A I E + 0 0 67 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.371 63.4 9.5-117.8 1.6 -2.2 33.3 23.5 75 79 A G E -O 86 0B 20 11,-1.0 11,-2.2 -16,-0.1 2,-0.3 -0.957 59.1-166.2-171.1 154.3 0.8 31.6 21.7 76 80 A H E +O 85 0B 60 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.978 12.4 160.6-149.2 147.0 1.3 29.1 18.9 77 81 A S E -O 84 0B 57 7,-1.5 7,-2.9 -2,-0.3 2,-0.4 -0.973 32.6-115.1-154.6 168.7 4.2 27.0 17.7 78 82 A M E -O 83 0B 53 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.879 18.5-174.0-109.2 141.0 4.9 23.9 15.6 79 83 A Q E > -O 82 0B 57 3,-2.5 3,-2.5 -2,-0.4 -39,-0.1 -0.932 65.4 -62.4-132.3 106.2 6.4 20.7 16.9 80 84 A N T 3 S- 0 0 79 -2,-0.4 95,-0.2 1,-0.3 96,-0.2 -0.351 121.6 -12.6 48.4-120.6 7.1 18.3 14.1 81 85 A C T 3 S+ 0 0 16 94,-1.9 -41,-3.0 -2,-0.1 -40,-0.4 0.306 124.9 82.2 -93.8 10.9 3.5 17.5 12.6 82 86 A L E < -MO 39 79B 0 -3,-2.5 -3,-2.5 -43,-0.3 2,-0.4 -0.795 67.5-139.2-108.7 153.2 1.6 19.1 15.5 83 87 A L E -MO 38 78B 0 -45,-3.0 -45,-2.0 -2,-0.3 2,-0.5 -0.913 12.7-154.4 -96.5 141.3 0.6 22.6 16.4 84 88 A R E -MO 37 77B 83 -7,-2.9 -7,-1.5 -2,-0.4 2,-0.5 -0.976 12.5-167.6-113.3 110.9 0.9 23.5 20.1 85 89 A L E -MO 36 76B 0 -49,-3.3 -49,-2.9 -2,-0.5 2,-0.5 -0.892 12.2-144.4-102.0 122.3 -1.6 26.3 20.9 86 90 A K E -MO 35 75B 103 -11,-2.2 -12,-3.2 -2,-0.5 -11,-1.0 -0.799 21.5-167.2 -80.8 134.0 -1.2 28.1 24.2 87 91 A V E - 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