==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUN-07 2Q6F . COMPND 2 MOLECULE: INFECTIOUS BRONCHITIS VIRUS (IBV) MAIN PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: INFECTIOUS BRONCHITIS VIRUS; . AUTHOR X.Y.XUE,H.T.YANG,F.XUE,M.BARTLAM,Z.H.RAO . 589 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25163.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 392 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 137 23.3 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 . 8 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 2.0 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 . 63 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 17.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 1 0 2 2 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 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 0 PARALLEL BRIDGES PER LADDER . 9 1 6 0 4 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 2 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 48 0, 0.0 433,-1.6 0, 0.0 431,-0.0 0.000 360.0 360.0 360.0 -63.7 24.2 -56.4 3.6 2 2 A G - 0 0 12 431,-0.2 2,-0.5 206,-0.1 462,-0.1 0.312 360.0-122.0 91.7 140.3 21.3 -54.8 1.7 3 3 A F + 0 0 42 461,-0.1 2,-0.3 430,-0.1 288,-0.1 -0.979 34.6 165.6-121.1 127.0 19.8 -51.3 1.8 4 4 A K - 0 0 29 -2,-0.5 2,-0.9 286,-0.1 290,-0.1 -0.891 43.0-111.4-134.2 161.7 16.1 -50.7 2.5 5 5 A K - 0 0 69 -2,-0.3 2,-0.1 416,-0.1 281,-0.1 -0.859 46.7-150.6 -96.1 103.9 13.9 -47.8 3.5 6 6 A L - 0 0 45 -2,-0.9 2,-0.3 414,-0.1 414,-0.2 -0.412 10.5-149.2 -81.9 155.6 13.0 -48.7 7.0 7 7 A V B -A 419 0A 3 412,-2.8 412,-2.2 -2,-0.1 142,-0.1 -0.837 28.8-106.6-115.0 150.8 9.8 -47.8 8.9 8 8 A S - 0 0 21 -2,-0.3 410,-0.2 140,-0.3 409,-0.1 -0.536 40.3 -99.6 -80.0 146.2 9.8 -47.3 12.7 9 9 A P - 0 0 17 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.308 33.2-147.7 -58.9 155.3 8.2 -50.1 14.8 10 10 A S > + 0 0 1 1,-0.1 4,-2.7 2,-0.1 5,-0.2 0.382 63.8 106.9-113.4 6.2 4.7 -49.0 15.7 11 11 A S H > S+ 0 0 22 1,-0.2 4,-1.0 2,-0.2 -1,-0.1 0.925 86.2 44.4 -49.2 -53.5 4.0 -50.4 19.2 12 12 A A H 4 S+ 0 0 30 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.908 115.6 46.1 -61.0 -44.3 4.2 -47.1 20.9 13 13 A V H >> S+ 0 0 0 -4,-0.2 3,-2.0 1,-0.2 4,-0.6 0.889 102.2 64.6 -68.6 -38.4 2.2 -45.1 18.4 14 14 A E H >< S+ 0 0 20 -4,-2.7 3,-0.8 1,-0.3 -1,-0.2 0.828 96.0 58.3 -54.7 -35.5 -0.6 -47.7 18.1 15 15 A K T 3< S+ 0 0 71 -4,-1.0 -1,-0.3 -3,-0.4 80,-0.2 0.651 106.4 50.5 -69.7 -16.0 -1.6 -47.1 21.7 16 16 A C T <4 S+ 0 0 0 -3,-2.0 15,-3.5 -4,-0.3 2,-0.4 0.511 83.7 102.9-101.3 -6.1 -2.2 -43.4 21.0 17 17 A I E << +I 30 0B 6 -3,-0.8 51,-0.4 -4,-0.6 2,-0.3 -0.666 47.7 172.5 -84.2 130.2 -4.4 -43.7 17.9 18 18 A V E -I 29 0B 1 11,-2.0 11,-3.3 -2,-0.4 2,-0.4 -0.910 33.7-109.1-133.5 161.3 -8.1 -43.0 18.5 19 19 A S E -IJ 28 66B 21 47,-2.9 47,-2.4 -2,-0.3 2,-0.4 -0.744 30.9-169.5 -90.7 133.7 -11.4 -42.6 16.6 20 20 A V E +IJ 27 65B 0 7,-2.8 7,-2.8 -2,-0.4 2,-0.4 -0.986 7.1 176.4-128.6 124.1 -12.9 -39.1 16.5 21 21 A S E +IJ 26 64B 22 43,-2.1 43,-3.1 -2,-0.4 2,-0.3 -0.970 8.2 174.0-129.4 143.3 -16.4 -38.4 15.2 22 22 A Y E > S-I 25 0B 16 3,-2.4 3,-2.8 -2,-0.4 41,-0.1 -0.950 74.3 -21.9-148.4 123.7 -18.5 -35.2 15.0 23 23 A R T 3 S- 0 0 186 39,-0.5 3,-0.1 -2,-0.3 40,-0.1 0.833 130.2 -43.9 40.9 47.6 -21.8 -34.9 13.3 24 24 A G T 3 S+ 0 0 74 1,-0.3 2,-0.6 0, 0.0 -1,-0.3 0.230 112.9 118.4 89.0 -15.7 -21.2 -37.9 11.1 25 25 A N E < -I 22 0B 65 -3,-2.8 -3,-2.4 17,-0.3 2,-0.4 -0.757 42.1-178.0 -85.6 122.4 -17.6 -36.9 10.2 26 26 A N E +I 21 0B 82 -2,-0.6 -5,-0.2 -5,-0.2 2,-0.2 -0.979 14.4 135.8-128.4 137.0 -15.2 -39.6 11.5 27 27 A L E -I 20 0B 5 -7,-2.8 -7,-2.8 -2,-0.4 2,-0.3 -0.806 49.8 -65.4-153.6-166.9 -11.5 -39.6 11.3 28 28 A N E -I 19 0B 0 115,-2.3 2,-0.3 -2,-0.2 -9,-0.2 -0.709 38.3-166.2-101.4 147.6 -8.4 -40.4 13.4 29 29 A G E -I 18 0B 2 -11,-3.3 -11,-2.0 -2,-0.3 2,-0.5 -0.825 19.9-127.9-125.2 165.1 -7.0 -38.7 16.5 30 30 A L E -IK 17 37B 1 7,-2.5 7,-2.6 -2,-0.3 2,-0.7 -0.974 21.8-157.7-115.2 120.4 -3.7 -38.7 18.4 31 31 A W E + K 0 36B 28 -15,-3.5 2,-0.4 -2,-0.5 5,-0.2 -0.869 23.7 157.5-106.7 105.3 -4.2 -39.3 22.2 32 32 A L E > - K 0 35B 2 3,-2.1 3,-2.5 -2,-0.7 62,-0.1 -0.995 65.7 -37.9-127.9 129.2 -1.3 -38.1 24.4 33 33 A G T 3 S- 0 0 27 60,-0.4 60,-2.6 -2,-0.4 62,-0.1 -0.352 124.3 -28.2 56.1-127.9 -1.8 -37.3 28.1 34 34 A D T 3 S+ 0 0 66 58,-0.2 55,-2.3 -3,-0.0 2,-0.4 0.026 121.3 92.7-107.7 28.3 -5.2 -35.8 28.4 35 35 A S E < -KL 32 88B 15 -3,-2.5 -3,-2.1 53,-0.2 2,-0.4 -0.920 54.0-160.5-123.8 147.7 -5.3 -34.3 24.9 36 36 A I E -KL 31 87B 0 51,-2.1 51,-2.6 -2,-0.4 2,-0.4 -0.996 11.9-161.1-126.2 124.2 -6.6 -35.6 21.6 37 37 A Y E +KL 30 86B 22 -7,-2.6 -7,-2.5 -2,-0.4 49,-0.2 -0.882 23.9 143.7-107.9 139.6 -5.2 -34.0 18.4 38 38 A C E - L 0 85B 0 47,-1.7 47,-3.3 -2,-0.4 -9,-0.1 -0.972 54.4 -69.1-163.8 163.4 -7.0 -34.3 15.0 39 39 A P E > - L 0 84B 0 0, 0.0 3,-1.5 0, 0.0 45,-0.2 -0.361 36.6-135.5 -61.6 137.1 -7.8 -32.3 11.8 40 40 A R G > S+ 0 0 43 43,-2.4 3,-2.4 1,-0.3 4,-0.2 0.753 97.0 79.4 -66.5 -21.9 -10.1 -29.4 12.4 41 41 A H G > + 0 0 43 42,-0.3 3,-1.2 1,-0.3 -1,-0.3 0.528 67.5 87.1 -66.2 1.6 -12.0 -30.3 9.2 42 42 A V G < S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.3 -17,-0.3 0.689 83.6 61.3 -68.6 -14.7 -13.7 -33.0 11.3 43 43 A L G < S- 0 0 8 -3,-2.4 -1,-0.3 1,-0.4 2,-0.2 0.649 124.4 -86.7 -83.5 -18.4 -16.0 -30.0 12.0 44 44 A G < - 0 0 13 -3,-1.2 2,-1.2 -4,-0.2 -1,-0.4 -0.741 57.6 -50.3 134.5 178.1 -17.0 -29.7 8.4 45 45 A K S S+ 0 0 161 -2,-0.2 2,-0.1 -3,-0.1 141,-0.1 -0.684 76.3 140.4 -92.1 89.2 -15.8 -28.0 5.2 46 46 A F - 0 0 61 -2,-1.2 2,-0.3 139,-0.2 -2,-0.1 -0.378 30.9-151.7-114.5-167.6 -15.2 -24.3 6.2 47 47 A S > - 0 0 49 -2,-0.1 3,-2.1 139,-0.1 4,-0.3 -0.985 49.8 -1.9-161.7 166.6 -12.7 -21.6 5.5 48 48 A G T 3 S- 0 0 56 -2,-0.3 3,-0.4 1,-0.3 -2,-0.1 -0.197 125.2 -14.2 51.4-125.3 -11.0 -18.4 6.8 49 49 A D T 3> S+ 0 0 147 1,-0.2 4,-1.1 2,-0.1 3,-0.5 0.459 111.6 95.0 -88.6 -3.8 -12.3 -17.4 10.2 50 50 A Q H <> S+ 0 0 94 -3,-2.1 4,-2.8 1,-0.2 3,-0.3 0.879 72.4 69.7 -55.7 -38.3 -15.4 -19.6 10.1 51 51 A W H > S+ 0 0 2 -3,-0.4 4,-2.6 -4,-0.3 5,-0.2 0.899 98.1 46.5 -47.2 -54.4 -13.5 -22.3 12.0 52 52 A G H > S+ 0 0 28 -3,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.877 114.1 48.0 -58.4 -41.2 -13.4 -20.5 15.3 53 53 A D H X S+ 0 0 102 -4,-1.1 4,-1.7 -3,-0.3 -1,-0.2 0.904 111.1 50.8 -66.7 -43.1 -17.0 -19.5 15.2 54 54 A V H X S+ 0 0 28 -4,-2.8 4,-0.7 1,-0.2 -2,-0.2 0.930 111.2 48.1 -60.9 -46.0 -18.1 -23.0 14.3 55 55 A L H >< S+ 0 0 8 -4,-2.6 3,-0.7 -5,-0.2 -1,-0.2 0.865 107.0 57.0 -64.7 -35.0 -16.1 -24.5 17.2 56 56 A N H 3< S+ 0 0 123 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.894 108.6 46.8 -63.4 -36.3 -17.6 -21.9 19.6 57 57 A L H 3< S+ 0 0 151 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.575 97.1 96.2 -81.7 -8.9 -21.1 -23.1 18.6 58 58 A A << - 0 0 3 -4,-0.7 2,-0.4 -3,-0.7 3,-0.0 -0.409 69.4-130.4 -81.7 157.6 -20.2 -26.7 19.1 59 59 A N >> - 0 0 78 1,-0.1 3,-1.7 -2,-0.1 4,-0.5 -0.866 12.1-131.6-108.5 142.8 -20.8 -28.8 22.2 60 60 A N G >4 S+ 0 0 37 -2,-0.4 3,-1.1 1,-0.3 15,-0.3 0.847 108.0 58.3 -59.8 -34.3 -18.1 -31.0 23.9 61 61 A H G 34 S+ 0 0 153 1,-0.2 -1,-0.3 13,-0.1 15,-0.0 0.592 91.6 69.9 -75.3 -5.7 -20.6 -33.9 24.0 62 62 A E G <4 S+ 0 0 36 -3,-1.7 2,-0.6 2,-0.0 -39,-0.5 0.737 82.0 87.4 -78.2 -25.0 -21.0 -33.8 20.2 63 63 A F << - 0 0 8 -3,-1.1 2,-0.8 -4,-0.5 12,-0.3 -0.685 67.4-159.2 -81.5 115.7 -17.4 -35.1 19.9 64 64 A E E -J 21 0B 118 -43,-3.1 -43,-2.1 -2,-0.6 2,-0.6 -0.847 11.8-178.5 -98.7 106.0 -17.3 -38.9 20.0 65 65 A V E +J 20 0B 0 -2,-0.8 8,-3.0 8,-0.5 2,-0.4 -0.921 3.5 179.8-109.0 122.3 -13.9 -40.1 20.9 66 66 A V E -JM 19 72B 40 -47,-2.4 -47,-2.9 -2,-0.6 6,-0.2 -0.978 17.2-142.9-127.8 134.0 -13.4 -43.9 21.1 67 67 A T > - 0 0 16 4,-2.5 3,-1.3 -2,-0.4 -49,-0.1 -0.273 35.4-104.0 -81.3 172.6 -10.3 -45.9 21.9 68 68 A Q T 3 S+ 0 0 85 -51,-0.4 -1,-0.1 1,-0.3 -50,-0.1 0.659 122.6 62.1 -73.7 -11.9 -9.3 -49.2 20.1 69 69 A N T 3 S- 0 0 145 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.567 122.3-107.0 -86.0 -10.6 -10.6 -50.9 23.3 70 70 A G S < S+ 0 0 54 -3,-1.3 2,-0.4 1,-0.3 -2,-0.1 0.545 71.8 143.8 96.4 9.1 -14.0 -49.5 22.7 71 71 A V - 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