==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-AUG-05 2AMP . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRANSMISSIBLE GASTROENTERITIS VIRUS; . AUTHOR H.YANG,X.XUE,K.YANG,Q.ZHAO,M.BARTLAM,Z.RAO . 598 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25777.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 64.0 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 22.9 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 . 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 . 50 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 0 0 2 3 0 1 0 3 0 2 0 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 . 10 0 6 3 4 4 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 . 1 0 1 0 1 1 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 28 0, 0.0 437,-0.2 0, 0.0 469,-0.1 0.000 360.0 360.0 360.0 98.3 -34.8 15.5 -43.0 2 2 A G - 0 0 8 435,-0.5 2,-0.5 1,-0.1 212,-0.0 0.262 360.0 -76.9 -74.9-149.2 -31.0 15.3 -43.2 3 3 A L + 0 0 18 275,-0.1 2,-0.3 210,-0.1 -1,-0.1 -0.975 51.3 170.0-124.4 126.9 -29.1 13.7 -40.3 4 4 A R - 0 0 40 -2,-0.5 2,-0.6 434,-0.0 433,-0.0 -0.939 39.0-114.5-127.6 139.9 -28.6 15.5 -37.0 5 5 A K - 0 0 35 -2,-0.3 121,-0.2 121,-0.1 2,-0.2 -0.717 46.2-171.2 -77.2 120.6 -27.3 14.1 -33.7 6 6 A M - 0 0 19 -2,-0.6 2,-0.3 119,-0.1 419,-0.2 -0.598 15.6-144.5-110.0 174.4 -30.2 14.4 -31.3 7 7 A A B -A 424 0A 3 417,-1.0 417,-3.2 -2,-0.2 119,-0.1 -0.836 20.6-114.4-129.2 166.3 -30.8 13.9 -27.6 8 8 A Q - 0 0 51 -2,-0.3 415,-0.2 415,-0.3 414,-0.1 -0.776 57.0 -66.7-100.6 151.7 -33.7 12.6 -25.6 9 9 A P - 0 0 15 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.118 33.0-152.5 -36.3 143.4 -35.7 14.9 -23.3 10 10 A S >> + 0 0 0 1,-0.1 4,-0.9 2,-0.1 3,-0.8 0.473 66.8 108.5 -97.6 -8.9 -33.9 16.2 -20.2 11 11 A G G >4 S+ 0 0 15 1,-0.2 3,-1.3 2,-0.2 -1,-0.1 0.856 78.0 41.7 -32.6 -72.3 -37.1 16.5 -18.3 12 12 A L G 34 S+ 0 0 93 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.814 117.8 47.6 -51.5 -32.0 -36.7 13.7 -15.8 13 13 A V G X4 S+ 0 0 1 -3,-0.8 3,-0.8 1,-0.2 -1,-0.2 0.589 90.0 79.1 -87.9 -7.4 -33.0 14.5 -15.2 14 14 A E T << S+ 0 0 36 -3,-1.3 3,-0.4 -4,-0.9 -1,-0.2 0.603 89.5 51.1 -94.0 -18.7 -33.0 18.1 -14.6 15 15 A P T 3 S+ 0 0 30 0, 0.0 -1,-0.3 0, 0.0 81,-0.1 0.442 97.9 68.7 -88.4 -7.1 -34.2 18.2 -11.1 16 16 A C S < S+ 0 0 0 -3,-0.8 15,-3.5 -4,-0.1 2,-0.4 0.496 79.0 101.0-101.5 3.3 -31.8 15.9 -10.0 17 17 A I E +I 30 0B 1 -3,-0.4 2,-0.2 13,-0.2 13,-0.2 -0.741 45.4 163.9-107.3 131.7 -29.1 18.2 -10.5 18 18 A V E -I 29 0B 0 11,-1.6 11,-1.7 -2,-0.4 2,-0.5 -0.718 34.4-102.9-138.8 169.5 -27.5 20.1 -7.7 19 19 A R E -IJ 28 68B 58 49,-2.6 49,-1.4 -2,-0.2 2,-0.5 -0.937 27.9-166.0-112.8 130.6 -24.5 22.0 -6.8 20 20 A V E +IJ 27 67B 0 7,-1.6 7,-2.1 -2,-0.5 2,-0.3 -0.942 9.0 173.3-121.0 121.7 -21.7 20.8 -4.8 21 21 A S E +IJ 26 66B 11 45,-2.5 45,-0.7 -2,-0.5 2,-0.2 -0.913 14.2 163.5-116.3 149.7 -18.9 22.7 -3.2 22 22 A Y E > S-IJ 25 65B 24 3,-1.6 3,-0.6 -2,-0.3 43,-0.2 -0.718 72.4 -37.4-148.7 110.8 -16.1 21.7 -0.8 23 23 A G T 3 S- 0 0 58 41,-0.7 20,-0.1 1,-0.2 22,-0.1 -0.429 120.8 -17.4 86.2-150.0 -13.5 24.4 -0.8 24 24 A N T 3 S+ 0 0 169 -2,-0.1 2,-0.5 21,-0.1 -1,-0.2 0.147 119.2 100.1 -72.6 14.5 -12.4 26.5 -3.7 25 25 A N E < +I 22 0B 32 -3,-0.6 -3,-1.6 17,-0.1 2,-0.4 -0.956 46.7 169.7-121.4 117.2 -14.0 23.7 -5.6 26 26 A V E +I 21 0B 46 -2,-0.5 -5,-0.2 -5,-0.2 2,-0.2 -0.982 13.3 131.4-126.2 137.4 -17.4 23.8 -7.1 27 27 A L E -I 20 0B 6 -7,-2.1 -7,-1.6 -2,-0.4 2,-0.2 -0.768 47.0 -69.9-152.9-149.1 -19.2 21.5 -9.5 28 28 A N E -I 19 0B 1 116,-1.2 2,-0.3 -9,-0.2 -9,-0.2 -0.727 36.2-174.0-124.8 162.1 -22.3 19.6 -10.1 29 29 A G E -I 18 0B 0 -11,-1.7 -11,-1.6 -2,-0.2 2,-0.4 -0.898 22.1-116.5-155.1 164.7 -23.9 16.7 -8.6 30 30 A L E -IK 17 37B 0 7,-2.5 7,-2.5 -2,-0.3 2,-0.7 -0.976 18.7-156.3-122.5 131.6 -26.8 14.3 -8.8 31 31 A W E + K 0 36B 19 -15,-3.5 2,-0.4 -2,-0.4 5,-0.2 -0.850 23.6 155.9-115.3 103.9 -29.5 14.0 -6.4 32 32 A L E > - K 0 35B 11 3,-1.8 3,-2.5 -2,-0.7 -2,-0.1 -0.976 65.8 -32.9-126.5 136.2 -31.5 10.8 -6.2 33 33 A G T 3 S- 0 0 24 -2,-0.4 61,-2.6 61,-0.4 63,-0.1 -0.250 124.5 -29.1 53.7-137.7 -33.4 9.7 -3.1 34 34 A D T 3 S+ 0 0 58 59,-0.3 56,-2.2 57,-0.1 2,-0.3 0.059 124.4 89.0 -97.6 29.2 -31.5 11.0 -0.0 35 35 A E E < -KL 32 89B 62 -3,-2.5 -3,-1.8 54,-0.2 2,-0.4 -0.903 55.7-159.5-127.2 155.6 -28.2 10.8 -1.9 36 36 A V E -KL 31 88B 0 52,-1.9 52,-2.1 -2,-0.3 2,-0.4 -0.992 11.1-161.2-134.1 122.8 -26.1 13.1 -4.0 37 37 A I E +KL 30 87B 15 -7,-2.5 -7,-2.5 -2,-0.4 50,-0.2 -0.893 23.1 145.7-110.6 135.6 -23.4 11.8 -6.4 38 38 A C E - L 0 86B 0 48,-1.7 48,-3.0 -2,-0.4 -9,-0.1 -0.969 56.3 -66.6-157.8 161.4 -20.6 13.9 -7.8 39 39 A P E > - L 0 85B 0 0, 0.0 3,-1.1 0, 0.0 46,-0.2 -0.230 39.8-138.0 -53.3 138.3 -16.9 13.5 -8.8 40 40 A R G >> S+ 0 0 37 44,-2.1 3,-1.0 1,-0.2 4,-0.5 0.504 94.8 80.5 -80.5 -1.7 -14.8 12.9 -5.8 41 41 A H G 34 S+ 0 0 30 43,-0.3 -1,-0.2 1,-0.2 3,-0.2 0.652 70.3 85.0 -76.4 -8.6 -12.1 15.2 -7.0 42 42 A V G <4 S+ 0 0 1 -3,-1.1 -20,-0.2 1,-0.3 -1,-0.2 0.881 94.5 43.6 -53.5 -39.2 -14.4 17.9 -5.6 43 43 A I T <4 S+ 0 0 2 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.729 85.4 112.4 -78.6 -28.9 -12.6 17.2 -2.4 44 44 A A < - 0 0 0 -4,-0.5 3,-0.3 -3,-0.2 -22,-0.1 -0.235 65.1-139.7 -49.3 129.7 -9.1 17.0 -3.8 45 45 A S S S+ 0 0 78 1,-0.3 2,-0.9 2,-0.1 -21,-0.1 0.919 86.7 17.2 -55.5 -94.6 -7.2 20.0 -2.4 46 46 A D > - 0 0 69 1,-0.1 3,-1.3 4,-0.1 -1,-0.3 -0.717 69.8-167.7 -84.2 104.5 -5.1 21.2 -5.3 47 47 A T T 3 S+ 0 0 60 -2,-0.9 -1,-0.1 -3,-0.3 4,-0.1 0.206 79.5 66.7 -79.6 17.7 -6.6 19.7 -8.5 48 48 A T T 3 S+ 0 0 104 2,-0.1 2,-0.3 139,-0.0 -1,-0.2 0.484 98.0 56.6-112.3 -6.1 -3.7 20.6 -10.6 49 49 A R S < S- 0 0 166 -3,-1.3 140,-0.1 1,-0.1 0, 0.0 -0.837 105.2 -69.7-122.3 159.3 -1.2 18.3 -8.9 50 50 A V - 0 0 122 -2,-0.3 2,-0.3 138,-0.2 -1,-0.1 -0.103 58.4-140.7 -43.5 140.5 -1.1 14.6 -8.3 51 51 A I - 0 0 19 -4,-0.1 2,-0.5 135,-0.1 -1,-0.1 -0.860 20.7-158.3-118.0 149.6 -3.8 13.6 -5.7 52 52 A N >> - 0 0 80 -2,-0.3 4,-2.1 1,-0.1 3,-1.3 -0.830 11.7-171.5-120.9 87.2 -4.0 11.2 -2.8 53 53 A Y H 3> S+ 0 0 11 -2,-0.5 4,-2.5 1,-0.3 5,-0.1 0.692 81.9 56.9 -54.8 -20.4 -7.7 10.7 -2.3 54 54 A E H 3> S+ 0 0 146 2,-0.2 4,-1.0 3,-0.2 -1,-0.3 0.806 106.2 47.1 -84.4 -28.5 -7.2 8.8 1.0 55 55 A N H <> S+ 0 0 97 -3,-1.3 4,-0.7 2,-0.2 -2,-0.2 0.877 115.7 48.9 -75.3 -38.0 -5.2 11.6 2.7 56 56 A E H >< S+ 0 0 34 -4,-2.1 3,-3.2 2,-0.2 4,-0.4 0.997 110.4 46.4 -63.7 -63.7 -7.9 13.9 1.5 57 57 A M H >< S+ 0 0 53 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.812 106.4 65.5 -47.7 -29.2 -10.9 11.8 2.7 58 58 A S H 3< S+ 0 0 86 -4,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.756 107.8 36.9 -64.9 -27.9 -8.8 11.6 5.9 59 59 A S T << S+ 0 0 68 -3,-3.2 -1,-0.2 -4,-0.7 -2,-0.2 0.185 89.4 127.0-112.4 18.9 -9.2 15.3 6.5 60 60 A V < - 0 0 13 -3,-1.1 2,-0.3 -4,-0.4 19,-0.0 -0.409 34.2-174.8 -74.1 150.5 -12.8 15.6 5.3 61 61 A R > - 0 0 151 1,-0.1 3,-2.5 -2,-0.1 4,-0.2 -0.899 23.5-137.9-149.8 114.5 -15.4 17.2 7.5 62 62 A L G > S+ 0 0 66 -2,-0.3 3,-3.8 1,-0.3 -1,-0.1 0.853 99.5 62.1 -37.4 -61.9 -19.0 17.4 6.5 63 63 A H G 3 S+ 0 0 164 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.614 95.9 69.7 -47.5 -8.0 -19.9 21.0 7.6 64 64 A N G < S+ 0 0 78 -3,-2.5 -41,-0.7 -42,-0.0 -1,-0.3 0.556 88.3 75.4 -88.7 -10.3 -17.2 21.8 5.0 65 65 A F E < -J 22 0B 18 -3,-3.8 -43,-0.2 -4,-0.2 2,-0.2 0.031 63.4-154.3 -85.2-161.7 -19.3 20.8 2.0 66 66 A S E +J 21 0B 25 -45,-0.7 -45,-2.5 -44,-0.1 2,-0.4 -0.687 12.2 176.7 180.0 121.4 -22.2 22.6 0.4 67 67 A V E +JM 20 74B 0 7,-0.6 7,-3.3 -47,-0.2 2,-0.3 -0.994 14.6 148.9-140.3 129.4 -25.1 21.1 -1.6 68 68 A S E -JM 19 73B 2 -49,-1.4 -49,-2.6 -2,-0.4 2,-0.5 -0.998 38.2-143.4-160.2 153.3 -28.0 22.9 -3.0 69 69 A K E > S- M 0 72B 46 3,-1.6 3,-1.5 -2,-0.3 2,-0.4 -0.993 91.2 -20.6-116.3 127.1 -30.6 23.2 -5.8 70 70 A N T 3 S- 0 0 142 -2,-0.5 -51,-0.1 1,-0.2 -2,-0.1 -0.619 126.9 -44.9 69.8-128.3 -31.4 26.8 -6.6 71 71 A N T 3 S+ 0 0 137 -2,-0.4 2,-0.6 2,-0.1 -1,-0.2 0.335 112.0 111.3-116.2 6.5 -30.2 28.6 -3.5 72 72 A V E < -M 69 0B 96 -3,-1.5 -3,-1.6 1,-0.0 2,-0.1 -0.711 60.4-145.4 -82.3 117.1 -31.8 26.2 -1.1 73 73 A F E -M 68 0B 107 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.3 -0.428 6.4-147.1 -88.0 158.2 -29.1 24.2 0.8 74 74 A L E -M 67 0B 19 -7,-3.3 -7,-0.6 -2,-0.1 2,-0.6 -0.891 20.0-116.9-120.7 152.1 -29.0 20.6 2.0 75 75 A G - 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