==== 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/HYDROLASE INHIBITOR 13-JUN-06 2HAL . COMPND 2 MOLECULE: HEPATITIS A PROTEASE 3C; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS A VIRUS; . AUTHOR J.YIN,M.M.CHERNEY,E.M.BERGMANN,M.N.JAMES . 217 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10348.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 77.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 39.6 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 . 23 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 1 3 1 2 4 1 0 0 1 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 1 0 0 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 79 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 164.5 11.7 13.2 47.8 2 2 A T H > + 0 0 35 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.926 360.0 53.0 -55.4 -43.9 8.8 11.0 46.7 3 3 A L H > S+ 0 0 116 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.844 108.2 48.4 -66.6 -35.4 6.7 14.1 46.0 4 4 A E H > S+ 0 0 139 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.891 113.1 47.2 -73.6 -38.3 9.4 15.7 43.7 5 5 A I H X S+ 0 0 11 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.917 109.5 56.0 -62.2 -42.0 9.8 12.4 41.7 6 6 A A H X S+ 0 0 5 -4,-2.8 4,-2.9 -5,-0.2 -2,-0.2 0.874 104.1 53.3 -57.2 -38.8 6.0 12.2 41.6 7 7 A G H X S+ 0 0 38 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.878 108.0 49.7 -65.6 -36.4 6.0 15.7 39.9 8 8 A L H X S+ 0 0 33 -4,-1.5 4,-0.7 2,-0.2 -2,-0.2 0.884 113.4 46.2 -70.4 -38.6 8.4 14.5 37.3 9 9 A V H >X S+ 0 0 0 -4,-2.3 3,-1.1 2,-0.2 4,-0.8 0.942 109.5 55.2 -62.4 -47.7 6.3 11.5 36.6 10 10 A R H >< S+ 0 0 160 -4,-2.9 3,-0.8 1,-0.3 -2,-0.2 0.872 105.4 51.4 -56.1 -43.7 3.1 13.6 36.5 11 11 A K H 3< S+ 0 0 149 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.729 113.0 46.4 -66.8 -23.1 4.5 15.9 33.8 12 12 A N H << S+ 0 0 7 -3,-1.1 21,-2.9 -4,-0.7 2,-0.4 0.456 88.3 104.4-100.6 -3.3 5.5 12.9 31.6 13 13 A L E << +A 32 0A 18 -4,-0.8 2,-0.3 -3,-0.8 19,-0.2 -0.686 45.3 176.4 -83.0 127.7 2.2 11.0 32.0 14 14 A V E -A 31 0A 1 17,-2.7 17,-2.4 -2,-0.4 2,-0.4 -0.850 33.1-107.8-119.9 160.9 -0.1 11.1 29.0 15 15 A Q E -AB 30 60A 10 45,-2.3 45,-2.6 -2,-0.3 2,-0.5 -0.773 30.5-148.6 -87.7 137.9 -3.5 9.4 28.4 16 16 A F E +AB 29 59A 0 13,-3.2 12,-2.4 -2,-0.4 13,-1.6 -0.925 20.7 173.7-112.7 126.2 -3.4 6.6 25.9 17 17 A G E -AB 27 58A 0 41,-2.6 41,-2.9 -2,-0.5 2,-0.4 -0.888 16.0-152.7-130.7 161.5 -6.4 5.8 23.7 18 18 A V E +AB 26 57A 21 8,-2.2 8,-2.6 -2,-0.3 2,-0.3 -0.986 21.8 152.3-133.8 141.5 -7.3 3.6 20.8 19 19 A G E - B 0 56A 4 37,-2.4 37,-3.7 -2,-0.4 2,-0.2 -0.989 42.3 -97.2-158.7 165.5 -9.8 3.8 18.0 20 20 A E E > - B 0 55A 133 4,-0.4 3,-2.6 -2,-0.3 35,-0.1 -0.526 61.0 -81.2 -74.4 153.1 -10.7 2.8 14.5 21 21 A K T 3 S+ 0 0 106 33,-0.6 -1,-0.1 1,-0.3 3,-0.1 -0.351 121.7 8.4 -51.7 132.7 -9.9 5.3 11.7 22 22 A N T 3 S+ 0 0 148 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.516 113.8 114.6 66.7 10.0 -12.8 7.8 11.7 23 23 A G S < S- 0 0 29 -3,-2.6 -1,-0.2 1,-0.1 2,-0.1 -0.467 75.0 -80.6-105.1 175.3 -14.2 6.3 14.9 24 24 A S - 0 0 118 -2,-0.1 2,-0.5 -3,-0.1 -4,-0.4 -0.376 48.0-114.0 -69.4 150.3 -14.7 7.4 18.5 25 25 A V - 0 0 42 -6,-0.1 2,-0.7 -2,-0.1 -6,-0.2 -0.776 18.8-152.7 -89.0 131.6 -11.6 7.3 20.8 26 26 A R E -A 18 0A 143 -8,-2.6 -8,-2.2 -2,-0.5 2,-0.6 -0.919 12.2-146.7-100.3 110.5 -11.6 4.8 23.7 27 27 A W E +A 17 0A 77 -2,-0.7 -10,-0.3 -10,-0.2 3,-0.1 -0.723 27.4 168.4 -82.6 121.9 -9.4 6.2 26.5 28 28 A V E - 0 0 45 -12,-2.4 2,-0.2 -2,-0.6 144,-0.2 0.849 45.0 -46.6-106.0 -50.7 -7.8 3.2 28.1 29 29 A M E -A 16 0A 6 -13,-1.6 -13,-3.2 142,-0.1 -1,-0.3 -0.858 64.1 -59.8-167.4-168.2 -4.9 4.1 30.5 30 30 A N E -A 15 0A 0 142,-2.4 2,-0.3 -2,-0.2 -15,-0.2 -0.670 30.9-162.7 -95.1 153.0 -1.8 6.1 31.0 31 31 A A E -A 14 0A 0 -17,-2.4 -17,-2.7 -2,-0.2 2,-0.6 -0.964 15.3-139.5-127.0 149.3 1.5 6.0 29.1 32 32 A L E -AC 13 40A 0 8,-2.5 8,-2.7 -2,-0.3 -19,-0.2 -0.924 7.6-141.0-114.9 111.8 4.8 7.4 30.6 33 33 A G E + C 0 39A 0 -21,-2.9 6,-0.3 -2,-0.6 3,-0.1 -0.485 23.4 174.9 -63.4 136.4 7.1 9.4 28.4 34 34 A V E - 0 0 1 4,-2.7 65,-2.6 1,-0.4 66,-0.7 0.710 57.8 -23.6-114.9 -36.8 10.7 8.5 29.4 35 35 A K E > S- C 0 38A 73 3,-1.2 3,-2.7 63,-0.2 -1,-0.4 -0.890 106.6 -17.0-172.6 151.7 13.0 10.4 26.9 36 36 A D B 3 S-G 96 0B 67 60,-0.9 60,-2.7 1,-0.3 -1,-0.0 -0.272 126.6 -28.1 49.8-127.6 12.8 11.9 23.4 37 37 A D T 3 S+ 0 0 29 58,-0.2 53,-2.6 -3,-0.1 2,-0.4 0.066 110.5 114.8-104.5 24.5 9.7 10.4 21.7 38 38 A W E < -CD 35 89A 23 -3,-2.7 -4,-2.7 51,-0.2 -3,-1.2 -0.796 39.7-179.7-100.0 134.2 9.8 7.2 23.7 39 39 A L E -CD 33 88A 0 49,-2.4 49,-2.6 -2,-0.4 2,-0.4 -0.924 25.8-129.4-125.2 153.1 7.1 6.1 26.1 40 40 A L E +CD 32 87A 0 -8,-2.7 -8,-2.5 -2,-0.3 47,-0.2 -0.881 37.6 164.4 -93.8 135.7 6.4 3.1 28.4 41 41 A V E - D 0 86A 0 45,-2.2 45,-2.6 -2,-0.4 2,-0.4 -0.981 43.5-109.5-151.3 136.9 3.0 1.6 27.9 42 42 A P E > - D 0 85A 0 0, 0.0 3,-1.9 0, 0.0 43,-0.3 -0.567 24.8-148.0 -64.9 121.1 1.3 -1.7 28.9 43 43 A S G >> S+ 0 0 4 41,-2.2 4,-3.1 -2,-0.4 3,-2.0 0.687 90.6 79.3 -67.2 -17.3 0.8 -3.6 25.6 44 44 A H G 34 S+ 0 0 3 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.656 77.8 76.7 -62.1 -13.0 -2.3 -5.2 27.1 45 45 A A G <4 S- 0 0 13 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.808 122.2 -6.5 -60.4 -32.5 -3.9 -1.8 26.2 46 46 A Y T X4 S+ 0 0 10 -3,-2.0 3,-1.5 -4,-0.2 -2,-0.2 0.605 109.1 85.8-137.2 -28.7 -4.0 -2.9 22.5 47 47 A K T 3< S+ 0 0 101 -4,-3.1 -3,-0.1 1,-0.3 5,-0.1 0.646 89.2 53.6 -71.7 -12.7 -2.3 -6.2 21.6 48 48 A F T 3 S+ 0 0 60 -5,-0.3 2,-0.3 -4,-0.2 -1,-0.3 0.409 89.4 88.8-104.0 0.7 -5.2 -8.5 22.3 49 49 A E S X S- 0 0 54 -3,-1.5 3,-0.7 1,-0.1 -3,-0.0 -0.721 91.2 -85.6 -96.3 151.6 -7.8 -6.8 20.2 50 50 A K T 3 S- 0 0 172 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 -0.203 100.2 -6.7 -59.0 139.6 -8.3 -7.7 16.5 51 51 A D T > S+ 0 0 100 1,-0.1 3,-1.7 2,-0.1 4,-0.3 0.824 71.4 175.2 45.6 52.0 -6.2 -6.0 13.8 52 52 A Y G X + 0 0 51 -3,-0.7 3,-2.3 1,-0.3 18,-0.3 0.849 69.9 64.8 -55.7 -37.8 -4.5 -3.5 16.2 53 53 A E G 3 S+ 0 0 107 1,-0.3 18,-0.9 17,-0.1 -1,-0.3 0.639 97.4 55.5 -67.2 -15.6 -2.1 -2.1 13.5 54 54 A M G < S+ 0 0 149 -3,-1.7 -33,-0.6 16,-0.2 -1,-0.3 0.432 94.5 91.8 -92.6 -1.1 -5.1 -0.7 11.5 55 55 A M E < S-B 20 0A 43 -3,-2.3 15,-2.9 -4,-0.3 2,-0.4 -0.413 78.6-117.3 -86.6 165.8 -6.2 1.3 14.6 56 56 A E E -BE 19 69A 27 -37,-3.7 -37,-2.4 13,-0.2 2,-0.4 -0.892 21.4-145.5-102.0 134.8 -5.3 4.8 15.5 57 57 A F E -BE 18 68A 0 11,-3.1 11,-2.1 -2,-0.4 2,-0.4 -0.840 14.9-158.3 -97.8 139.7 -3.4 5.4 18.7 58 58 A Y E -BE 17 67A 29 -41,-2.9 -41,-2.6 -2,-0.4 2,-0.5 -0.960 9.4-166.3-124.8 140.3 -4.2 8.6 20.6 59 59 A F E -BE 16 66A 0 7,-3.1 7,-2.4 -2,-0.4 2,-0.7 -0.985 6.2-159.7-129.8 118.5 -2.1 10.5 23.2 60 60 A N E -BE 15 65A 23 -45,-2.6 -45,-2.3 -2,-0.5 2,-0.7 -0.893 8.1-176.8-103.6 111.5 -3.6 13.2 25.3 61 61 A R E > S- E 0 64A 99 3,-2.9 3,-1.3 -2,-0.7 -47,-0.1 -0.879 75.7 -42.5-107.8 95.4 -1.1 15.6 26.8 62 62 A G T 3 S- 0 0 85 -2,-0.7 3,-0.1 1,-0.3 -1,-0.1 0.806 121.9 -41.3 51.2 39.1 -3.0 18.0 29.0 63 63 A G T 3 S+ 0 0 45 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.508 116.0 110.5 88.9 6.0 -5.8 18.4 26.6 64 64 A T E < -E 61 0A 73 -3,-1.3 -3,-2.9 2,-0.0 2,-0.4 -0.973 60.0-146.2-109.6 126.9 -3.7 18.6 23.5 65 65 A Y E -E 60 0A 132 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.749 17.8-173.1-105.3 139.1 -4.1 15.5 21.4 66 66 A Y E -E 59 0A 59 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.3 -0.990 10.4-174.5-126.0 133.5 -1.7 13.6 19.2 67 67 A S E +E 58 0A 60 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.941 7.4 168.6-131.6 155.7 -2.7 10.7 17.0 68 68 A I E -E 57 0A 15 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.2 -0.983 42.1 -93.8-160.3 147.4 -0.9 8.2 14.8 69 69 A S E > -E 56 0A 35 -2,-0.3 3,-2.5 -13,-0.2 4,-0.3 -0.517 34.7-127.9 -62.1 134.6 -1.6 5.0 12.9 70 70 A A G > S+ 0 0 1 -15,-2.9 3,-1.0 1,-0.3 -16,-0.2 0.796 109.9 63.1 -54.3 -28.4 -0.7 2.0 15.1 71 71 A G G 3 S+ 0 0 45 -18,-0.9 -1,-0.3 -16,-0.4 -18,-0.1 0.601 98.4 55.6 -73.7 -10.8 1.4 0.9 12.2 72 72 A N G < S+ 0 0 106 -3,-2.5 2,-0.4 -19,-0.1 -1,-0.2 0.309 86.6 89.7-106.5 4.8 3.6 3.9 12.5 73 73 A V S < S- 0 0 13 -3,-1.0 2,-0.6 -4,-0.3 17,-0.2 -0.824 73.9-132.7 -95.5 144.9 4.7 3.5 16.1 74 74 A V E -F 89 0A 80 15,-1.7 15,-2.6 -2,-0.4 2,-0.5 -0.881 19.3-159.3-101.7 117.3 7.8 1.5 16.8 75 75 A I E -F 88 0A 52 -2,-0.6 2,-0.4 13,-0.2 13,-0.2 -0.845 9.9-176.1-102.9 127.6 7.3 -1.0 19.6 76 76 A Q E -F 87 0A 73 11,-2.9 11,-2.7 -2,-0.5 135,-0.1 -0.992 22.9-124.1-127.9 126.6 10.4 -2.4 21.4 77 77 A S - 0 0 64 -2,-0.4 9,-0.1 9,-0.2 3,-0.1 -0.236 8.6-139.8 -63.1 153.0 10.5 -5.0 24.1 78 78 A L S S- 0 0 3 7,-0.5 2,-0.3 1,-0.2 133,-0.1 0.721 79.1 -20.2 -84.4 -24.8 12.0 -4.3 27.5 79 79 A D S S- 0 0 79 2,-0.3 -1,-0.2 132,-0.0 4,-0.1 -0.925 94.5 -49.6-166.9 178.6 13.6 -7.8 27.8 80 80 A V S S+ 0 0 120 -2,-0.3 -2,-0.0 -3,-0.1 2,-0.0 -0.383 102.4 6.7 -65.9 143.0 13.4 -11.3 26.4 81 81 A G S S- 0 0 60 -2,-0.1 2,-0.5 76,-0.0 -2,-0.3 -0.178 112.7 -29.1 78.4-172.6 9.9 -12.9 26.4 82 82 A F + 0 0 64 1,-0.1 76,-0.4 74,-0.1 -2,-0.1 -0.680 56.0 157.4 -84.8 123.9 6.6 -11.3 27.3 83 83 A Q - 0 0 12 -2,-0.5 2,-2.2 74,-0.2 -1,-0.1 0.291 40.6-139.8-125.9 6.3 6.8 -8.4 29.8 84 84 A D S S+ 0 0 2 72,-0.1 -41,-2.2 -42,-0.1 2,-0.1 -0.443 78.8 83.0 68.3 -73.0 3.6 -6.6 29.0 85 85 A V E -D 42 0A 1 -2,-2.2 -7,-0.5 -43,-0.3 2,-0.3 -0.412 65.1-176.2 -60.8 131.8 5.0 -3.1 29.3 86 86 A V E -D 41 0A 13 -45,-2.6 -45,-2.2 -9,-0.1 2,-0.4 -0.829 29.7-113.6-123.0 165.0 6.7 -2.0 26.1 87 87 A L E -DF 40 76A 0 -11,-2.7 -11,-2.9 -2,-0.3 2,-0.4 -0.852 35.3-168.2 -92.7 137.3 8.7 0.9 24.8 88 88 A M E -DF 39 75A 0 -49,-2.6 -49,-2.4 -2,-0.4 2,-0.5 -0.987 14.0-149.8-135.9 122.5 6.9 2.8 22.1 89 89 A K E -DF 38 74A 63 -15,-2.6 -15,-1.7 -2,-0.4 -51,-0.2 -0.828 12.5-172.7 -92.0 124.6 8.3 5.5 19.8 90 90 A V > - 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