==== 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 19-JUN-07 2QC2 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.H.SHI . 610 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 394 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 135 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 . 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 . 1 0.2 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 . 64 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.8 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 4 2 0 0 0 0 3 1 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 . 7 2 6 1 3 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 1 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 0 A S 0 0 93 0, 0.0 2,-0.1 0, 0.0 215,-0.1 0.000 360.0 360.0 360.0 50.0 -16.9 -25.1 27.2 2 1 A S - 0 0 77 441,-0.0 2,-0.4 2,-0.0 475,-0.1 -0.446 360.0 -51.4-141.9-145.6 -18.1 -21.6 28.2 3 2 A G + 0 0 11 -2,-0.1 2,-0.2 473,-0.1 442,-0.2 -0.887 39.8 163.6-114.2 141.8 -18.0 -17.9 27.2 4 3 A F - 0 0 37 -2,-0.4 2,-0.2 439,-0.3 441,-0.1 -0.747 16.0-166.8-157.4 101.7 -15.0 -15.7 26.3 5 4 A R - 0 0 38 -2,-0.2 2,-0.9 1,-0.0 439,-0.1 -0.606 29.0-118.2 -93.8 147.8 -15.5 -12.4 24.5 6 5 A K - 0 0 64 -2,-0.2 2,-0.3 122,-0.0 122,-0.2 -0.771 49.7-166.5 -81.0 110.6 -12.9 -10.2 22.8 7 6 A M - 0 0 24 -2,-0.9 2,-0.2 425,-0.1 425,-0.2 -0.756 19.2-138.9-109.1 156.6 -13.3 -7.1 25.0 8 7 A A B -A 431 0A 7 423,-2.9 423,-2.8 -2,-0.3 120,-0.1 -0.677 35.1 -96.6-103.4 157.1 -12.3 -3.5 24.8 9 8 A F - 0 0 16 -2,-0.2 421,-0.2 421,-0.2 -1,-0.1 -0.465 52.5 -88.4 -71.9 141.8 -11.0 -1.4 27.8 10 9 A P - 0 0 13 0, 0.0 3,-0.3 0, 0.0 4,-0.2 -0.320 40.9-149.7 -51.3 130.3 -13.6 0.8 29.5 11 10 A S > + 0 0 0 303,-0.2 4,-2.4 1,-0.2 3,-0.5 0.470 67.1 100.2 -86.0 -5.8 -13.4 4.0 27.5 12 11 A G H > S+ 0 0 19 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 79.7 52.6 -45.5 -57.4 -14.3 6.6 30.1 13 12 A K H 4 S+ 0 0 82 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.856 116.6 39.2 -49.7 -43.6 -10.8 7.8 30.9 14 13 A V H >4 S+ 0 0 0 -3,-0.5 3,-1.7 -4,-0.2 4,-0.2 0.792 105.7 66.7 -80.4 -28.8 -10.1 8.5 27.3 15 14 A E H >< S+ 0 0 31 -4,-2.4 3,-1.9 1,-0.3 -2,-0.2 0.941 98.1 53.4 -55.5 -49.7 -13.5 9.9 26.5 16 15 A G T 3< S+ 0 0 26 -4,-1.9 82,-0.3 1,-0.3 -1,-0.3 0.237 105.0 56.6 -72.8 14.7 -12.9 12.9 28.7 17 16 A C T < S+ 0 0 0 -3,-1.7 15,-3.4 82,-0.1 2,-0.6 0.319 81.2 108.1-122.4 0.4 -9.7 13.6 26.8 18 17 A M E < +H 31 0B 14 -3,-1.9 2,-0.3 -4,-0.2 13,-0.2 -0.741 41.3 168.1 -91.3 120.5 -11.3 13.9 23.4 19 18 A V E -H 30 0B 1 11,-2.9 11,-3.0 -2,-0.6 2,-0.4 -0.814 33.3-113.9-123.4 165.5 -11.5 17.4 21.8 20 19 A Q E -HI 29 70B 33 50,-3.0 50,-2.5 -2,-0.3 2,-0.4 -0.854 24.6-160.5-102.9 133.0 -12.3 18.7 18.4 21 20 A V E -HI 28 69B 0 7,-2.4 7,-2.1 -2,-0.4 2,-0.4 -0.949 9.0-178.6-115.5 132.6 -9.6 20.5 16.4 22 21 A T E +HI 27 68B 19 46,-2.3 46,-3.2 -2,-0.4 2,-0.3 -0.979 10.4 171.0-133.9 119.3 -10.5 22.8 13.5 23 22 A C E > -H 26 0B 3 3,-2.0 3,-0.7 -2,-0.4 2,-0.6 -0.667 67.6 -61.0-128.9 76.1 -7.9 24.5 11.3 24 23 A G T 3 S- 0 0 66 42,-0.4 20,-0.1 -2,-0.3 22,-0.1 -0.780 119.8 -2.7 93.5-118.5 -9.8 26.1 8.4 25 24 A T T 3 S+ 0 0 107 -2,-0.6 2,-0.3 18,-0.1 -1,-0.2 0.725 119.7 80.7 -83.0 -24.0 -11.6 23.7 6.1 26 25 A T E < -H 23 0B 38 -3,-0.7 -3,-2.0 17,-0.3 2,-0.4 -0.680 54.1-175.6 -92.8 137.7 -10.4 20.6 8.0 27 26 A T E +H 22 0B 54 -2,-0.3 -5,-0.2 -5,-0.2 93,-0.2 -0.948 18.9 146.4-133.6 111.9 -11.9 19.2 11.3 28 27 A L E -H 21 0B 9 -7,-2.1 -7,-2.4 -2,-0.4 2,-0.3 -0.494 43.4 -79.3-126.6-162.6 -10.4 16.2 13.1 29 28 A N E -H 20 0B 0 117,-1.9 2,-0.4 -9,-0.2 -9,-0.2 -0.754 32.5-161.4-107.8 154.2 -9.9 14.9 16.7 30 29 A G E -H 19 0B 0 -11,-3.0 -11,-2.9 -2,-0.3 2,-0.5 -0.987 18.3-130.3-136.5 144.4 -7.4 15.8 19.4 31 30 A L E -HJ 18 38B 0 7,-2.4 7,-3.0 -2,-0.4 2,-0.7 -0.811 23.5-158.6 -91.8 126.9 -6.2 14.1 22.6 32 31 A W E + J 0 37B 20 -15,-3.4 2,-0.5 -2,-0.5 5,-0.2 -0.854 21.4 161.7-114.8 98.3 -6.3 16.6 25.5 33 32 A L E > - J 0 36B 0 3,-1.6 3,-1.6 -2,-0.7 2,-0.3 -0.971 67.6 -41.5-117.1 124.1 -4.0 15.7 28.4 34 33 A D T 3 S- 0 0 66 -2,-0.5 62,-2.6 62,-0.3 64,-0.1 -0.432 123.0 -24.6 59.5-116.2 -3.1 18.5 30.9 35 34 A D T 3 S+ 0 0 65 -2,-0.3 57,-1.8 60,-0.3 2,-0.4 -0.039 119.6 85.2-118.5 31.1 -2.5 21.6 28.8 36 35 A T E < -JK 33 91B 9 -3,-1.6 -3,-1.6 55,-0.2 2,-0.5 -0.993 57.2-157.4-132.9 138.8 -1.5 20.1 25.5 37 36 A V E -JK 32 90B 0 53,-2.5 53,-2.7 -2,-0.4 2,-0.3 -0.979 14.2-160.4-118.6 120.4 -3.8 19.0 22.7 38 37 A Y E +JK 31 89B 14 -7,-3.0 -7,-2.4 -2,-0.5 51,-0.2 -0.725 24.1 139.6 -99.6 150.2 -2.3 16.4 20.4 39 38 A C E - K 0 88B 0 49,-0.8 49,-2.0 -2,-0.3 -9,-0.1 -0.970 56.7 -60.0-173.9 169.2 -3.5 15.6 16.9 40 39 A P E > - K 0 87B 0 0, 0.0 3,-1.0 0, 0.0 47,-0.2 -0.393 39.3-138.6 -63.8 139.3 -2.4 14.8 13.3 41 40 A R G > S+ 0 0 35 45,-2.0 3,-2.0 1,-0.3 46,-0.1 0.750 94.6 81.2 -70.9 -20.6 -0.3 17.7 11.9 42 41 A H G > + 0 0 26 44,-0.3 3,-0.8 1,-0.3 -1,-0.3 0.324 66.6 90.0 -69.4 15.3 -2.0 17.2 8.6 43 42 A V G < S+ 0 0 0 -3,-1.0 -17,-0.3 1,-0.2 -1,-0.3 0.686 76.8 64.2 -80.3 -19.3 -4.8 19.4 10.1 44 43 A I G < S+ 0 0 7 -3,-2.0 2,-0.3 -4,-0.1 -1,-0.2 0.193 94.1 86.4 -87.5 15.6 -3.0 22.4 8.7 45 44 A C < - 0 0 4 -3,-0.8 -19,-0.2 1,-0.1 -22,-0.1 -0.822 53.4-172.9-117.8 156.6 -3.7 21.1 5.2 46 45 A T > - 0 0 65 -2,-0.3 4,-0.6 -21,-0.1 -1,-0.1 -0.120 52.6 -41.6-118.7-142.3 -6.6 21.4 2.8 47 46 A A T >4 S+ 0 0 75 1,-0.2 3,-0.8 2,-0.1 -2,-0.0 0.961 125.3 10.1 -55.2 -92.9 -7.3 19.8 -0.6 48 47 A E G >4 S+ 0 0 143 1,-0.2 3,-1.4 2,-0.1 -1,-0.2 0.558 108.4 80.8 -72.1 -11.3 -4.2 19.6 -2.9 49 48 A D G >4 S+ 0 0 70 1,-0.3 3,-2.2 2,-0.1 -1,-0.2 0.910 76.7 78.3 -60.0 -38.2 -1.5 20.6 -0.3 50 49 A M G << S+ 0 0 37 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.1 0.376 71.0 84.0 -51.4 3.5 -1.8 17.0 0.8 51 50 A L G < S- 0 0 80 -3,-1.4 139,-0.4 138,-0.1 -1,-0.3 0.739 124.2 -28.5 -82.6 -23.2 0.4 15.9 -2.2 52 51 A N S < S- 0 0 106 -3,-2.2 -2,-0.2 -4,-0.1 -1,-0.1 0.102 76.8-164.1 173.0 54.5 3.6 16.7 -0.4 53 52 A P - 0 0 16 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.040 20.0-142.0 -48.6 156.6 3.2 19.5 2.2 54 53 A N >> + 0 0 102 1,-0.2 3,-1.8 2,-0.0 4,-1.8 -0.574 30.3 176.7-118.9 58.7 6.3 21.3 3.6 55 54 A Y H 3> S+ 0 0 4 1,-0.3 4,-3.5 2,-0.2 5,-0.4 0.823 70.3 62.0 -28.8 -71.5 4.7 21.4 7.1 56 55 A E H 34 S+ 0 0 105 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.797 116.0 35.9 -26.6 -51.0 7.6 23.0 8.9 57 56 A D H X> S+ 0 0 69 -3,-1.8 3,-3.7 2,-0.2 4,-1.3 0.989 116.7 48.9 -70.6 -63.9 7.1 26.0 6.5 58 57 A L H 3X S+ 0 0 39 -4,-1.8 4,-1.5 1,-0.3 -2,-0.2 0.699 105.8 64.1 -51.3 -18.5 3.3 25.9 6.3 59 58 A L H 3< S+ 0 0 25 -4,-3.5 -1,-0.3 -5,-0.4 -2,-0.2 0.677 96.4 54.2 -79.4 -21.0 3.5 25.7 10.1 60 59 A I H <4 S+ 0 0 119 -3,-3.7 -2,-0.2 -5,-0.4 -1,-0.2 0.841 103.5 57.2 -79.7 -33.8 5.0 29.1 10.3 61 60 A R H < S+ 0 0 164 -4,-1.3 -2,-0.2 2,-0.0 -1,-0.1 0.967 93.3 86.8 -56.5 -53.8 2.1 30.4 8.3 62 61 A K < - 0 0 41 -4,-1.5 2,-0.3 -18,-0.1 -18,-0.0 -0.047 65.4-157.0 -50.4 145.9 -0.3 29.1 11.0 63 62 A S >> - 0 0 57 1,-0.1 3,-2.3 17,-0.0 4,-0.8 -0.900 31.2-109.7-123.8 152.5 -1.1 31.3 14.0 64 63 A N G >4 S+ 0 0 37 -2,-0.3 3,-0.7 1,-0.3 14,-0.3 0.849 122.0 54.0 -51.0 -35.4 -2.3 30.2 17.4 65 64 A H G 34 S+ 0 0 174 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.691 92.6 74.3 -73.4 -16.8 -5.7 31.7 16.6 66 65 A S G <4 S+ 0 0 43 -3,-2.3 2,-0.5 -43,-0.1 -42,-0.4 0.875 83.9 77.1 -61.5 -38.0 -5.8 29.6 13.4 67 66 A F << - 0 0 6 -4,-0.8 2,-0.7 -3,-0.7 11,-0.4 -0.644 67.4-160.6 -82.1 121.5 -6.5 26.5 15.5 68 67 A L E -I 22 0B 62 -46,-3.2 -46,-2.3 -2,-0.5 2,-0.5 -0.897 13.6-175.3-100.9 113.0 -10.1 26.2 16.8 69 68 A V E +IL 21 76B 0 -2,-0.7 7,-2.5 7,-0.5 2,-0.4 -0.946 3.9 177.7-115.7 125.0 -10.1 23.8 19.7 70 69 A Q E -IL 20 75B 48 -50,-2.5 -50,-3.0 -2,-0.5 2,-0.4 -0.955 22.4-170.8-129.4 147.4 -13.4 22.8 21.3 71 70 A A E > S- L 0 74B 22 3,-1.6 2,-1.3 -2,-0.4 3,-1.1 -0.896 80.6 -49.1-132.3 95.7 -14.4 20.4 24.2 72 71 A G T 3 S- 0 0 68 -2,-0.4 50,-0.0 1,-0.3 -2,-0.0 -0.620 120.8 -32.8 75.3-100.3 -18.1 20.2 24.1 73 72 A N T 3 S+ 0 0 153 -2,-1.3 -1,-0.3 -3,-0.1 0, 0.0 0.605 110.8 110.8-121.3 -30.9 -18.9 23.9 23.9 74 73 A V E < -L 71 0B 93 -3,-1.1 -3,-1.6 1,-0.1 2,-0.6 -0.099 67.5-128.1 -48.8 142.8 -16.1 25.3 25.9 75 74 A Q E -L 70 0B 107 -5,-0.2 2,-1.0 -7,-0.0 -5,-0.2 -0.875 14.7-155.4-100.0 115.7 -13.5 27.2 23.9 76 75 A L E -L 69 0B 2 -7,-2.5 -7,-0.5 -2,-0.6 2,-0.3 -0.804 13.5-145.2 -93.6 102.8 -10.0 26.1 24.5 77 76 A R - 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0 0 22 -2,-0.2 2,-0.4 2,-0.0 -83,-0.1 -0.768 38.9-149.1 -91.6 115.4 -21.9 -15.7 8.3 594 288 B E + 0 0 55 -2,-0.7 -81,-0.2 -84,-0.1 3,-0.2 -0.689 20.0 175.2 -84.4 126.8 -22.0 -13.1 11.1 595 289 B D + 0 0 12 -2,-0.4 -86,-0.2 1,-0.1 -85,-0.2 0.159 56.8 90.8-117.4 19.0 -25.5 -12.4 12.5 596 290 B E + 0 0 9 -87,-0.1 2,-0.4 -86,-0.1 -1,-0.1 -0.219 67.4 86.9-107.2 42.2 -24.7 -10.0 15.3 597 291 B F - 0 0 9 -3,-0.2 -84,-0.3 -180,-0.0 -85,-0.2 -0.924 68.0-147.9-139.1 109.9 -25.0 -6.8 13.3 598 292 B T > - 0 0 16 -2,-0.4 4,-2.3 1,-0.1 3,-0.2 -0.379 32.0-107.8 -73.6 157.4 -28.5 -5.3 13.0 599 293 B P H > S+ 0 0 8 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.850 125.1 55.6 -54.0 -30.3 -29.3 -3.4 9.8 600 294 B F H > S+ 0 0 142 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.921 104.4 51.1 -67.7 -45.0 -29.0 -0.3 12.0 601 295 B D H >4 S+ 0 0 5 -3,-0.2 3,-1.0 2,-0.2 4,-0.2 0.964 110.1 49.2 -58.1 -51.4 -25.5 -1.2 13.1 602 296 B V H >X S+ 0 0 0 -4,-2.3 3,-3.0 1,-0.3 4,-1.7 0.954 108.2 53.8 -51.5 -53.7 -24.4 -1.7 9.5 603 297 B V H 3< S+ 0 0 62 -4,-2.4 4,-0.3 1,-0.3 -1,-0.3 0.768 107.1 53.2 -52.7 -27.5 -25.9 1.7 8.6 604 298 B R T << S+ 0 0 68 -4,-1.4 -1,-0.3 -3,-1.0 -2,-0.2 0.346 116.6 37.0 -92.4 8.0 -23.9 3.2 11.4 605 299 B Q T <4 S+ 0 0 5 -3,-3.0 -2,-0.2 -4,-0.2 -1,-0.2 0.472 120.6 39.0-132.5 -10.0 -20.6 1.7 10.1 606 300 B C S < S+ 0 0 25 -4,-1.7 -3,-0.1 -5,-0.2 -2,-0.1 0.145 115.0 51.2-127.0 16.9 -20.8 1.9 6.3 607 301 B S S > S- 0 0 38 -4,-0.3 3,-0.8 1,-0.3 -1,-0.1 -0.183 92.2-141.4-146.1 41.8 -22.5 5.3 6.0 608 302 B G T 3 - 0 0 20 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.262 43.4 -63.4 29.9-145.6 -20.3 7.5 8.1 609 303 B V T 3 S+ 0 0 82 -4,-0.1 2,-0.3 -466,-0.0 -1,-0.2 -0.353 111.5 22.1-129.2 49.8 -21.9 10.2 10.3 610 304 B T < 0 0 109 -3,-0.8 -467,-0.0 1,-0.1 0, 0.0 -0.962 360.0 360.0 177.1-168.5 -23.4 12.4 7.6 611 305 B F 0 0 249 -2,-0.3 -1,-0.1 -3,-0.0 -3,-0.0 0.952 360.0 360.0 -69.3 360.0 -24.7 12.6 4.0