==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-12 4F49 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PORCINE TRANSMISSIBLE GASTROENTERITIS . AUTHOR S.LOVELL,K.P.BATTAILE,Y.KIM,K.-C.TIEW,S.R.MANDADAPU,K.R.ALLI . 1196 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 735 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 279 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 . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 28 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 . 91 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 140 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 177 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.1 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 3 5 3 4 1 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 2 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 . 19 1 12 6 4 12 0 4 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 2 0 0 4 0 4 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 H 0 0 133 0, 0.0 469,-0.1 0, 0.0 213,-0.1 0.000 360.0 360.0 360.0 53.1 5.1 7.1 -18.8 2 1 A S - 0 0 27 1,-0.2 437,-0.2 469,-0.1 2,-0.1 0.781 360.0-160.4 -55.0 -32.0 7.7 8.4 -16.2 3 2 A G - 0 0 15 207,-0.1 2,-0.3 208,-0.1 -1,-0.2 -0.388 18.5 -77.1 80.3-158.1 5.8 6.5 -13.5 4 3 A L + 0 0 25 275,-0.1 2,-0.4 -2,-0.1 -1,-0.1 -0.973 44.3 178.2-153.5 123.7 6.0 7.1 -9.7 5 4 A R - 0 0 45 -2,-0.3 2,-0.3 434,-0.1 -2,-0.0 -0.988 32.4-112.2-143.0 141.2 8.8 6.2 -7.3 6 5 A K - 0 0 38 -2,-0.4 2,-0.3 121,-0.1 282,-0.0 -0.508 40.5-171.2 -69.1 128.7 9.6 6.6 -3.6 7 6 A M - 0 0 35 -2,-0.3 2,-0.2 119,-0.1 419,-0.2 -0.862 12.9-143.3-123.5 156.2 12.6 8.8 -3.2 8 7 A A B -A 425 0A 3 417,-2.0 417,-1.6 -2,-0.3 119,-0.1 -0.680 21.8-115.0-107.4 164.6 14.8 9.7 -0.2 9 8 A Q - 0 0 57 -2,-0.2 415,-0.2 415,-0.2 414,-0.1 -0.724 55.4 -79.9 -90.5 151.3 16.4 13.0 0.7 10 9 A P - 0 0 10 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 -0.203 33.9-149.1 -59.2 149.4 20.3 12.8 0.6 11 10 A S >> + 0 0 0 1,-0.2 4,-1.9 2,-0.1 3,-1.6 0.424 61.8 113.7 -97.5 -1.7 21.8 11.3 3.7 12 11 A G T 34 S+ 0 0 17 1,-0.3 -1,-0.2 2,-0.2 300,-0.0 0.775 79.2 45.3 -41.7 -47.2 25.1 13.2 3.8 13 12 A L T 34 S+ 0 0 86 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.786 115.4 48.4 -67.1 -29.9 24.4 15.1 7.0 14 13 A V T X4 S+ 0 0 1 -3,-1.6 3,-2.0 1,-0.1 4,-0.4 0.853 94.5 70.4 -86.7 -35.7 23.2 12.0 8.8 15 14 A E G >< S+ 0 0 40 -4,-1.9 3,-1.6 1,-0.3 -1,-0.1 0.865 93.1 55.6 -52.7 -47.0 26.0 9.5 8.0 16 15 A P G 3 S+ 0 0 35 0, 0.0 -1,-0.3 0, 0.0 81,-0.2 0.455 101.1 61.6 -70.8 3.6 28.7 11.0 10.2 17 16 A C G < S+ 0 0 0 -3,-2.0 15,-3.4 14,-0.0 2,-0.4 0.527 79.5 104.8-101.7 -10.2 26.5 10.8 13.3 18 17 A I E < +I 31 0B 4 -3,-1.6 2,-0.3 -4,-0.4 13,-0.2 -0.595 44.4 170.9 -80.8 128.0 26.1 7.1 13.3 19 18 A V E -I 30 0B 0 11,-2.6 11,-2.3 -2,-0.4 2,-0.5 -0.857 34.2-111.6-126.7 167.7 28.0 5.1 15.8 20 19 A R E -IJ 29 69B 14 49,-2.8 49,-2.1 -2,-0.3 2,-0.4 -0.865 31.6-171.7 -98.6 130.4 28.1 1.5 17.1 21 20 A V E +IJ 28 68B 0 7,-3.0 7,-2.4 -2,-0.5 2,-0.4 -0.986 6.7 175.4-122.4 132.4 26.8 0.8 20.6 22 21 A S E +IJ 27 67B 10 45,-2.1 45,-2.1 -2,-0.4 2,-0.3 -0.993 14.9 177.5-140.7 145.9 27.2 -2.5 22.4 23 22 A Y E > S-IJ 26 66B 28 3,-1.7 3,-1.9 -2,-0.4 43,-0.1 -0.964 71.5 -36.4-145.8 122.7 26.4 -3.8 25.9 24 23 A G T 3 S- 0 0 50 41,-0.6 22,-0.1 -2,-0.3 20,-0.0 -0.385 127.3 -23.3 54.1-130.5 27.0 -7.4 26.6 25 24 A N T 3 S+ 0 0 118 21,-0.1 -1,-0.3 -3,-0.1 2,-0.3 0.610 113.3 105.6 -85.1 -11.2 26.1 -9.3 23.5 26 25 A N E < -I 23 0B 32 -3,-1.9 -3,-1.7 17,-0.3 2,-0.4 -0.528 45.8-177.0 -79.2 135.7 23.8 -6.7 22.1 27 26 A V E +I 22 0B 17 -2,-0.3 2,-0.3 -5,-0.2 118,-0.2 -0.995 18.6 130.0-133.3 128.2 25.0 -4.6 19.1 28 27 A L E -I 21 0B 6 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.2 -0.880 49.2 -67.8-158.9-173.1 23.1 -1.8 17.5 29 28 A N E -I 20 0B 0 116,-3.0 2,-0.3 -2,-0.3 -9,-0.2 -0.546 33.3-167.9 -94.2 151.5 23.3 1.8 16.3 30 29 A G E -I 19 0B 0 -11,-2.3 -11,-2.6 -2,-0.2 2,-0.5 -0.929 19.9-130.3-131.1 159.9 23.6 5.1 18.1 31 30 A L E -IK 18 38B 0 7,-1.8 7,-1.9 -2,-0.3 2,-0.8 -0.959 19.5-156.8-115.6 116.1 23.3 8.7 17.1 32 31 A W E + K 0 37B 6 -15,-3.4 2,-0.4 -2,-0.5 5,-0.2 -0.822 22.4 163.1-104.9 105.0 26.1 10.9 18.2 33 32 A L E > - K 0 36B 6 3,-2.5 3,-2.3 -2,-0.8 2,-0.1 -0.996 64.8 -39.1-129.0 125.3 25.2 14.5 18.4 34 33 A G T 3 S- 0 0 24 -2,-0.4 61,-2.4 61,-0.4 63,-0.1 -0.418 125.2 -26.9 55.4-126.2 27.3 16.9 20.4 35 34 A D T 3 S+ 0 0 49 59,-0.2 56,-2.8 -2,-0.1 2,-0.4 0.090 122.4 92.9-102.8 21.3 28.5 15.0 23.4 36 35 A E E < -KL 33 90B 62 -3,-2.3 -3,-2.5 54,-0.2 2,-0.4 -0.900 54.0-161.9-119.7 142.4 25.5 12.7 23.5 37 36 A V E -KL 32 89B 0 52,-2.4 52,-2.8 -2,-0.4 2,-0.4 -0.993 11.6-162.5-121.1 130.5 24.8 9.3 22.0 38 37 A I E +KL 31 88B 18 -7,-1.9 -7,-1.8 -2,-0.4 50,-0.2 -0.930 21.7 145.4-116.6 133.0 21.2 8.1 21.6 39 38 A C E - L 0 87B 0 48,-1.9 48,-3.2 -2,-0.4 -9,-0.1 -0.978 55.4 -68.3-157.8 163.4 20.1 4.5 21.0 40 39 A P E > - L 0 86B 0 0, 0.0 3,-1.4 0, 0.0 46,-0.2 -0.257 40.9-132.1 -60.9 143.8 17.3 2.1 21.9 41 40 A R G > S+ 0 0 44 44,-2.4 3,-2.1 1,-0.3 4,-0.3 0.758 97.8 79.0 -72.6 -19.4 17.3 1.3 25.6 42 41 A H G > + 0 0 29 43,-0.3 3,-1.0 1,-0.3 -1,-0.3 0.577 67.8 87.9 -69.2 -3.3 16.9 -2.4 24.9 43 42 A V G < S+ 0 0 0 -3,-1.4 -17,-0.3 1,-0.2 -1,-0.3 0.749 88.5 52.7 -59.6 -21.2 20.7 -2.4 24.2 44 43 A I G < S+ 0 0 1 -3,-2.1 -1,-0.2 -4,-0.1 -2,-0.2 0.634 80.4 112.0 -90.7 -17.7 21.0 -3.0 28.0 45 44 A A < - 0 0 0 -3,-1.0 3,-0.3 -4,-0.3 -19,-0.1 -0.355 60.2-148.8 -62.4 128.8 18.6 -6.0 28.2 46 45 A S S S+ 0 0 100 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.819 92.7 23.3 -70.1 -26.6 20.5 -9.2 29.0 47 46 A D > + 0 0 65 3,-0.1 3,-1.0 1,-0.1 -1,-0.3 -0.838 62.2 179.6-141.5 105.9 18.0 -11.1 27.0 48 47 A T T 3 S+ 0 0 53 -3,-0.3 4,-0.1 -2,-0.3 -1,-0.1 0.294 77.6 69.7 -90.2 9.3 15.9 -9.4 24.3 49 48 A T T 3 S+ 0 0 104 2,-0.1 2,-0.3 139,-0.0 -1,-0.2 0.372 99.5 50.5-103.5 -0.9 14.0 -12.5 23.3 50 49 A R S < S- 0 0 177 -3,-1.0 -3,-0.1 1,-0.1 140,-0.1 -0.941 107.0 -69.9-133.0 158.7 12.0 -12.6 26.6 51 50 A V - 0 0 116 -2,-0.3 2,-0.4 138,-0.1 -2,-0.1 -0.116 55.7-137.8 -46.4 139.4 10.0 -10.0 28.5 52 51 A I - 0 0 12 135,-0.1 2,-0.8 -4,-0.1 3,-0.1 -0.858 13.0-150.6-111.1 134.6 12.3 -7.4 29.9 53 52 A N > - 0 0 90 -2,-0.4 4,-1.6 1,-0.2 5,-0.1 -0.896 18.1-174.8 -96.3 101.8 12.2 -5.8 33.4 54 53 A Y H > S+ 0 0 14 -2,-0.8 4,-2.0 1,-0.2 5,-0.2 0.789 78.5 57.7 -75.1 -27.8 13.7 -2.4 32.5 55 54 A E H > S+ 0 0 92 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.905 111.3 43.5 -65.2 -40.8 13.8 -1.2 36.1 56 55 A N H > S+ 0 0 98 2,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.795 111.4 54.2 -77.2 -27.6 15.9 -4.2 37.1 57 56 A E H < S+ 0 0 35 -4,-1.6 4,-0.3 1,-0.2 3,-0.2 0.939 107.5 49.5 -69.1 -46.6 18.2 -3.9 34.0 58 57 A M H >< S+ 0 0 51 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.863 104.2 59.0 -62.0 -37.6 19.1 -0.3 34.6 59 58 A S H 3< S+ 0 0 92 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.923 109.8 43.0 -60.8 -40.9 20.0 -0.9 38.2 60 59 A S T 3< S+ 0 0 58 -4,-1.1 2,-0.4 -3,-0.2 -1,-0.3 0.372 85.8 125.2 -87.1 6.9 22.6 -3.4 37.2 61 60 A V < - 0 0 19 -3,-1.4 2,-0.6 -4,-0.3 3,-0.1 -0.527 43.0-165.3 -70.5 121.0 23.9 -1.3 34.4 62 61 A R > - 0 0 138 -2,-0.4 3,-2.6 1,-0.1 4,-0.2 -0.950 14.9-145.6-108.7 118.5 27.6 -0.7 34.7 63 62 A L G > S+ 0 0 65 -2,-0.6 3,-2.8 1,-0.3 14,-0.2 0.864 95.9 65.4 -49.1 -45.2 28.9 2.2 32.5 64 63 A H G 3 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.698 90.4 70.1 -55.6 -16.4 32.2 0.5 31.8 65 64 A N G < S+ 0 0 70 -3,-2.6 -41,-0.6 2,-0.0 -1,-0.3 0.559 79.1 95.9 -82.3 -8.5 30.3 -2.2 30.0 66 65 A F E < -J 23 0B 19 -3,-2.8 2,-0.4 -4,-0.2 -43,-0.2 -0.595 53.9-167.3 -77.9 143.3 29.3 0.1 27.1 67 66 A S E +J 22 0B 41 -45,-2.1 -45,-2.1 -2,-0.3 2,-0.5 -0.968 10.7 174.1-126.3 116.0 31.4 0.1 24.0 68 67 A V E +JM 21 75B 1 7,-0.7 7,-2.0 -2,-0.4 2,-0.3 -0.990 16.3 155.6-118.4 127.2 30.6 3.0 21.7 69 68 A S E -JM 20 74B 0 -49,-2.1 -49,-2.8 -2,-0.5 2,-0.3 -0.993 30.5-175.7-153.2 159.6 32.8 3.4 18.6 70 69 A K E > S- M 0 73B 32 3,-2.5 3,-3.3 -2,-0.3 1054,-0.2 -0.941 73.0 -38.4-152.4 127.4 33.3 4.7 15.2 71 70 A N B 3 S-o 1124 0C 95 1052,-2.3 1054,-2.3 -2,-0.3 1052,-0.0 -0.297 127.5 -24.3 53.4-128.7 36.4 4.0 13.1 72 71 A N T 3 S+ 0 0 122 1052,-0.2 2,-0.7 -3,-0.1 -1,-0.3 0.240 116.0 111.4 -92.9 14.3 39.4 4.2 15.5 73 72 A V E < -M 70 0B 37 -3,-3.3 -3,-2.5 2,-0.0 2,-0.6 -0.797 45.4-175.0 -95.1 115.1 37.3 6.4 17.8 74 73 A F E -M 69 0B 87 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.936 13.6-151.7-108.5 110.5 36.3 4.8 21.1 75 74 A L E -M 68 0B 12 -7,-2.0 -7,-0.7 -2,-0.6 2,-0.4 -0.588 8.6-134.4 -81.2 137.5 33.9 7.1 23.1 76 75 A G - 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