==== 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 04-JUN-07 2Q6D . 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 . 905 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39120.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 580 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 204 22.5 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 . 13 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 17 1.9 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 . 89 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 165 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 4 1 2 2 3 3 1 1 0 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 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 0 0 0 PARALLEL BRIDGES PER LADDER . 12 7 5 3 6 7 0 3 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 3 0 2 1 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 63 0, 0.0 208,-0.0 0, 0.0 207,-0.0 0.000 360.0 360.0 360.0 161.6 3.0 42.4 13.2 2 2 A G + 0 0 17 2,-0.1 2,-0.6 434,-0.1 465,-0.0 0.372 360.0 90.3-106.2 -1.1 1.4 43.7 10.0 3 3 A F - 0 0 20 202,-0.1 2,-0.3 205,-0.1 290,-0.1 -0.887 69.0-169.9 -77.1 123.7 2.4 47.1 11.2 4 4 A K - 0 0 24 -2,-0.6 2,-1.3 288,-0.2 -2,-0.1 -0.792 33.8-108.7-119.7 160.2 5.9 47.7 9.8 5 5 A K - 0 0 75 -2,-0.3 283,-0.1 419,-0.1 2,-0.1 -0.722 50.7-144.6 -85.9 93.7 8.7 50.2 10.1 6 6 A L - 0 0 49 -2,-1.3 2,-0.4 417,-0.1 417,-0.2 -0.283 15.1-158.3 -69.8 142.6 8.3 51.9 6.7 7 7 A V B -A 422 0A 2 415,-2.8 415,-3.0 118,-0.1 142,-0.1 -0.917 25.3-114.9-115.5 141.7 11.1 53.2 4.6 8 8 A S - 0 0 18 -2,-0.4 413,-0.2 140,-0.3 412,-0.1 -0.465 33.7-102.0 -78.0 148.7 10.5 55.8 1.9 9 9 A P - 0 0 15 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.361 31.8-154.0 -64.8 154.5 11.0 55.0 -1.8 10 10 A S > + 0 0 1 2,-0.1 4,-3.3 1,-0.1 5,-0.2 0.480 60.5 100.5-116.8 -1.5 14.3 56.4 -3.1 11 11 A S H > S+ 0 0 19 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.924 89.7 45.5 -52.1 -52.7 14.2 57.1 -6.9 12 12 A A H 4 S+ 0 0 33 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.924 117.4 46.0 -57.7 -43.5 13.6 60.8 -6.6 13 13 A V H >> S+ 0 0 2 1,-0.2 3,-2.3 -4,-0.2 4,-0.6 0.904 104.7 60.2 -67.4 -40.1 16.3 61.1 -3.9 14 14 A E H >< S+ 0 0 18 -4,-3.3 3,-0.7 1,-0.3 54,-0.2 0.813 97.2 60.7 -59.0 -30.2 18.8 58.9 -5.8 15 15 A K T 3< S+ 0 0 77 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.586 107.4 47.1 -72.9 -9.4 18.8 61.4 -8.7 16 16 A C T <4 S+ 0 0 0 -3,-2.3 15,-4.0 -4,-0.2 2,-0.4 0.490 87.1 99.6-109.6 -5.4 20.0 64.1 -6.3 17 17 A I E << +I 30 0B 4 -3,-0.7 51,-0.5 -4,-0.6 2,-0.3 -0.690 51.5 173.9 -85.9 131.8 22.9 62.2 -4.5 18 18 A V E -I 29 0B 1 11,-2.4 11,-2.2 -2,-0.4 2,-0.5 -0.848 34.4-106.0-134.9 170.2 26.4 63.0 -5.8 19 19 A S E -IJ 28 66B 19 47,-3.1 47,-2.0 -2,-0.3 2,-0.6 -0.853 29.1-169.9 -98.5 125.3 30.1 62.4 -5.2 20 20 A V E +IJ 27 65B 0 7,-2.5 7,-1.7 -2,-0.5 2,-0.4 -0.930 9.5 174.2-121.3 107.1 32.0 65.3 -3.8 21 21 A S E +IJ 26 64B 22 43,-3.1 43,-3.1 -2,-0.6 5,-0.2 -0.887 5.6 158.7-112.9 142.0 35.8 64.9 -3.8 22 22 A Y - 0 0 10 3,-2.4 2,-1.2 -2,-0.4 21,-0.1 0.155 63.8 -15.8-123.6-116.0 38.2 67.6 -2.7 23 23 A R S S- 0 0 140 19,-0.5 2,-1.0 1,-0.1 3,-0.1 -0.728 122.6 -49.0-108.2 86.8 41.7 67.4 -1.6 24 24 A G S S+ 0 0 76 -2,-1.2 -1,-0.1 1,-0.3 18,-0.0 -0.253 117.3 109.4 82.4 -43.5 42.0 63.8 -0.8 25 25 A N - 0 0 63 -2,-1.0 -3,-2.4 17,-0.3 2,-0.3 -0.237 48.2-173.6 -63.0 150.7 38.8 64.1 1.2 26 26 A N E +I 21 0B 100 -5,-0.2 2,-0.3 -3,-0.1 -5,-0.2 -0.993 16.5 125.6-151.6 138.7 35.8 62.3 -0.1 27 27 A L E -I 20 0B 7 -7,-1.7 -7,-2.5 -2,-0.3 2,-0.2 -0.932 49.0 -62.9-168.8-170.2 32.0 62.1 0.7 28 28 A N E -I 19 0B 0 115,-3.1 2,-0.3 -2,-0.3 -9,-0.2 -0.616 36.0-167.3 -96.6 154.9 28.4 62.5 -0.4 29 29 A G E -I 18 0B 1 -11,-2.2 -11,-2.4 -2,-0.2 2,-0.5 -0.915 18.9-132.1-135.2 161.2 26.4 65.5 -1.6 30 30 A L E -IK 17 37B 0 7,-2.3 7,-2.5 -2,-0.3 2,-0.7 -0.968 20.2-157.7-116.6 117.1 22.8 66.5 -2.2 31 31 A W E + K 0 36B 27 -15,-4.0 2,-0.4 -2,-0.5 5,-0.2 -0.857 23.4 157.5-102.9 112.2 22.2 68.2 -5.6 32 32 A L E > - K 0 35B 1 3,-2.1 3,-1.9 -2,-0.7 2,-0.4 -0.996 66.5 -26.6-134.1 127.4 18.9 70.3 -5.7 33 33 A G T 3 S- 0 0 29 60,-0.5 60,-3.6 -2,-0.4 62,-0.1 -0.575 126.0 -36.9 67.7-126.3 18.4 73.2 -8.2 34 34 A D T 3 S+ 0 0 60 -2,-0.4 55,-2.2 58,-0.3 2,-0.4 -0.025 119.0 97.5-119.5 30.9 21.9 74.4 -8.9 35 35 A S E < -KL 32 88B 20 -3,-1.9 -3,-2.1 53,-0.2 2,-0.5 -0.921 55.1-156.0-119.0 144.9 23.2 73.9 -5.4 36 36 A I E -KL 31 87B 0 51,-2.5 51,-2.2 -2,-0.4 2,-0.5 -0.981 11.7-160.4-119.0 120.2 25.2 71.0 -3.8 37 37 A Y E +KL 30 86B 27 -7,-2.5 -7,-2.3 -2,-0.5 49,-0.2 -0.896 26.1 145.0-103.1 127.8 24.9 70.5 -0.1 38 38 A C E - L 0 85B 0 47,-2.1 47,-3.0 -2,-0.5 -9,-0.1 -0.957 55.9 -74.8-151.3 163.3 27.7 68.5 1.8 39 39 A P E > - L 0 84B 0 0, 0.0 3,-1.2 0, 0.0 45,-0.2 -0.383 37.2-134.6 -64.4 142.2 29.5 68.6 5.1 40 40 A R G > S+ 0 0 43 43,-2.2 3,-3.0 1,-0.3 4,-0.2 0.782 96.0 79.2 -68.6 -25.6 32.0 71.4 5.3 41 41 A H G > + 0 0 17 42,-0.3 3,-1.4 1,-0.3 -1,-0.3 0.574 68.2 86.0 -62.2 -2.0 34.7 69.1 6.8 42 42 A V G < S+ 0 0 1 -3,-1.2 -19,-0.5 1,-0.3 -1,-0.3 0.767 83.9 62.1 -64.8 -19.9 35.2 67.8 3.3 43 43 A L G < S- 0 0 9 -3,-3.0 2,-0.3 1,-0.3 -1,-0.3 0.719 124.2 -98.3 -74.3 -23.9 37.5 70.9 3.4 44 44 A G < - 0 0 14 -3,-1.4 2,-0.6 -4,-0.2 -1,-0.3 -0.866 56.5 -39.2 134.6-167.2 39.5 69.3 6.2 45 45 A K S S+ 0 0 150 -2,-0.3 2,-0.2 -3,-0.1 141,-0.1 -0.859 74.0 137.1 -98.6 123.1 39.7 69.5 9.9 46 46 A F - 0 0 62 -2,-0.6 2,-0.3 139,-0.3 -2,-0.1 -0.765 32.9-136.5-151.7-175.9 39.3 73.0 11.2 47 47 A S >> - 0 0 41 -2,-0.2 3,-2.7 139,-0.1 4,-0.5 -0.909 45.8 -25.9-149.7 172.2 37.4 74.7 13.9 48 48 A G T 34 S+ 0 0 58 -2,-0.3 3,-0.3 1,-0.3 -2,-0.0 0.199 124.0 4.5 26.0 -91.5 35.3 77.6 15.1 49 49 A D T 34 S+ 0 0 93 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.199 109.5 79.1-119.5 8.3 36.1 80.4 12.9 50 50 A Q T <> + 0 0 76 -3,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.602 66.7 85.4-105.7 -18.3 38.4 79.2 10.2 51 51 A W H X S+ 0 0 4 -4,-0.5 4,-2.7 -3,-0.3 -1,-0.2 0.908 92.2 51.0 -44.8 -49.8 36.0 77.4 7.9 52 52 A G H > S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.928 111.7 45.2 -57.6 -49.6 35.3 80.8 6.2 53 53 A D H > S+ 0 0 109 -4,-0.4 4,-0.8 1,-0.2 -1,-0.2 0.890 112.9 52.8 -62.6 -39.5 38.9 81.6 5.7 54 54 A V H >X S+ 0 0 18 -4,-2.6 3,-1.2 1,-0.2 4,-0.8 0.936 105.1 53.7 -61.5 -47.0 39.6 78.1 4.5 55 55 A L H >< S+ 0 0 8 -4,-2.7 3,-1.5 1,-0.3 -2,-0.2 0.919 102.4 58.1 -54.8 -46.0 36.8 78.3 1.9 56 56 A N H 3< S+ 0 0 111 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.738 101.9 55.8 -58.5 -24.2 38.1 81.5 0.3 57 57 A L H << S+ 0 0 148 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.725 89.4 98.1 -81.3 -21.0 41.4 79.7 -0.4 58 58 A A << - 0 0 4 -3,-1.5 2,-0.6 -4,-0.8 3,-0.0 -0.339 68.8-137.3 -71.3 145.2 39.7 76.9 -2.4 59 59 A N > - 0 0 84 1,-0.1 3,-3.7 -2,-0.1 4,-0.5 -0.918 15.8-134.4-101.7 123.2 39.5 76.9 -6.2 60 60 A N G > S+ 0 0 28 -2,-0.6 3,-1.0 1,-0.3 15,-0.4 0.759 105.8 63.9 -46.4 -28.7 36.1 75.8 -7.3 61 61 A H G 3 S+ 0 0 136 1,-0.2 -1,-0.3 13,-0.1 15,-0.0 0.601 89.3 66.5 -74.5 -11.2 37.9 73.6 -9.8 62 62 A E G < S+ 0 0 57 -3,-3.7 2,-0.8 2,-0.1 -1,-0.2 0.660 82.0 88.8 -80.8 -18.5 39.4 71.6 -7.0 63 63 A F < - 0 0 6 -3,-1.0 2,-0.8 -4,-0.5 12,-0.4 -0.738 66.5-161.9 -84.3 110.2 35.9 70.4 -6.1 64 64 A E E -J 21 0B 106 -43,-3.1 -43,-3.1 -2,-0.8 2,-0.5 -0.856 11.6-179.5 -97.1 112.1 35.2 67.2 -8.1 65 65 A V E -JM 20 73B 0 -2,-0.8 8,-2.9 8,-0.7 2,-0.4 -0.955 0.2-179.0-114.6 129.1 31.5 66.5 -8.2 66 66 A V E -JM 19 72B 39 -47,-2.0 -47,-3.1 -2,-0.5 6,-0.2 -0.992 17.6-139.1-131.9 136.9 30.3 63.5 -10.1 67 67 A T > - 0 0 19 4,-2.6 3,-2.2 -2,-0.4 -49,-0.1 -0.358 35.7-102.4 -84.8 168.6 26.7 62.3 -10.6 68 68 A Q T 3 S+ 0 0 68 -51,-0.5 -1,-0.1 1,-0.3 -50,-0.1 0.759 124.7 61.8 -64.3 -20.7 25.7 58.6 -10.4 69 69 A N T 3 S- 0 0 140 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.416 122.0-110.5 -82.2 0.6 25.6 58.7 -14.2 70 70 A G < + 0 0 49 -3,-2.2 2,-0.2 1,-0.3 -2,-0.1 0.433 69.2 147.1 85.3 -1.1 29.3 59.5 -14.1 71 71 A V - 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0 0 4 -43,-1.8 2,-0.4 -2,-0.3 -43,-0.0 -0.531 39.9-100.5 -88.4 151.4 10.3 61.4 26.7 241 245 A P - 0 0 90 0, 0.0 -41,-0.2 0, 0.0 2,-0.1 -0.621 41.8-115.6 -75.5 129.0 7.6 63.8 27.7 242 246 A F + 0 0 12 -2,-0.4 2,-0.3 -15,-0.2 -11,-0.1 -0.429 34.8 177.2 -69.0 138.0 4.3 62.9 26.1 243 247 A S - 0 0 78 -2,-0.1 -1,-0.0 0, 0.0 -43,-0.0 -0.852 24.0-135.7-143.3 101.5 2.8 65.4 23.6 244 248 A T - 0 0 78 -2,-0.3 2,-0.2 4,-0.1 -44,-0.0 -0.181 26.4-176.7 -56.7 146.0 -0.5 64.4 21.9 245 249 A S > - 0 0 40 -45,-0.1 4,-2.3 1,-0.0 5,-0.2 -0.722 43.1 -90.2-133.7-177.7 -0.8 65.0 18.1 246 250 A T H > S+ 0 0 105 -2,-0.2 4,-1.7 2,-0.2 5,-0.1 0.906 123.9 51.8 -65.5 -41.9 -3.4 64.6 15.4 247 251 A A H > S+ 0 0 5 2,-0.2 4,-1.6 1,-0.2 5,-0.2 0.938 111.2 46.2 -61.1 -48.8 -2.3 61.1 14.6 248 252 A I H >> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 3,-0.9 0.977 109.1 54.5 -57.0 -57.3 -2.6 60.0 18.3 249 253 A T H 3< S+ 0 0 81 -4,-2.3 4,-0.5 1,-0.3 -1,-0.2 0.824 108.8 51.3 -45.1 -37.7 -6.0 61.6 18.7 250 254 A K H 3X S+ 0 0 80 -4,-1.7 4,-1.3 2,-0.2 3,-0.4 0.841 106.8 49.5 -73.2 -35.7 -7.2 59.6 15.7 251 255 A L H - 0 0 70 1,-0.1 4,-0.6 -5,-0.0 -1,-0.1 -0.334 11.7-124.1 -77.3 163.0 -8.0 56.4 26.1 259 263 A V H > S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.823 110.3 57.2 -76.8 -32.4 -4.4 57.8 25.8 260 264 A C H > S+ 0 0 23 1,-0.2 4,-1.3 2,-0.2 -35,-0.7 0.745 99.0 58.1 -71.4 -24.4 -4.1 57.9 29.6 261 265 A K H > S+ 0 0 53 2,-0.2 4,-2.0 1,-0.2 -40,-0.5 0.806 109.1 47.2 -73.8 -27.1 -4.8 54.2 29.9 262 266 A L H X S+ 0 0 0 -4,-0.6 4,-1.5 -3,-0.3 -2,-0.2 0.889 106.8 54.7 -77.6 -41.4 -1.9 53.6 27.6 263 267 A L H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.843 110.2 50.3 -58.9 -31.7 0.3 56.0 29.6 264 268 A R H X S+ 0 0 59 -4,-1.3 4,-2.4 -41,-0.2 -2,-0.2 0.964 104.7 54.3 -68.5 -55.0 -0.6 53.8 32.6 265 269 A T H X S+ 0 0 3 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.747 107.8 52.8 -52.2 -27.8 0.3 50.6 30.9 266 270 A I H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.938 107.1 49.7 -74.5 -48.7 3.7 52.0 30.2 267 271 A M H X S+ 0 0 34 -4,-1.6 4,-1.5 2,-0.2 5,-0.3 0.933 115.5 44.9 -53.8 -50.1 4.4 52.9 33.8 268 272 A V H >X S+ 0 0 49 -4,-2.4 4,-1.9 1,-0.2 3,-0.5 0.988 116.5 42.3 -58.0 -65.3 3.3 49.4 34.9 269 273 A K H 3< S+ 0 0 16 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.689 108.8 65.6 -57.2 -20.0 5.3 47.5 32.3 270 274 A S H 3< S+ 0 0 43 -4,-1.9 3,-0.3 2,-0.2 -1,-0.2 0.944 109.3 30.5 -70.8 -51.3 8.2 49.8 32.8 271 275 A A H << S+ 0 0 94 -4,-1.5 2,-0.3 -3,-0.5 -2,-0.2 0.782 144.7 7.0 -78.9 -28.7 9.2 49.0 36.4 272 276 A Q < - 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