==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-MAY-11 3RUO . COMPND 2 MOLECULE: HEVB EV93 3C PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN ENTEROVIRUS B; . AUTHOR Z.KACZMARSKA,R.JANOWSKI,L.COSTENARO,B.COUTARD,H.NORDER,B.CAN . 365 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16581.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 160 43.8 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 . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 44 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 3 2 4 4 4 10 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 M 0 0 106 0, 0.0 193,-0.2 0, 0.0 194,-0.2 0.000 360.0 360.0 360.0 -14.5 -16.2 26.0 -17.5 2 0 A K > - 0 0 119 1,-0.1 4,-1.6 192,-0.1 5,-0.1 -0.407 360.0-139.1 -72.8 136.5 -14.9 28.8 -15.3 3 1 A G H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.931 103.2 52.4 -54.0 -54.0 -11.2 29.4 -14.7 4 2 A P H > S+ 0 0 73 0, 0.0 4,-2.4 0, 0.0 153,-0.2 0.813 106.2 54.9 -56.3 -33.0 -11.6 30.1 -11.0 5 3 A A H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.912 111.3 43.7 -66.8 -44.2 -13.6 26.9 -10.5 6 4 A F H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 5,-0.3 0.912 112.2 53.1 -64.5 -44.1 -10.8 24.8 -12.0 7 5 A E H X S+ 0 0 82 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.935 113.3 44.2 -55.4 -48.1 -8.1 26.8 -10.0 8 6 A F H X S+ 0 0 30 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.922 113.5 51.1 -59.9 -47.5 -10.1 26.0 -6.8 9 7 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.905 109.8 48.1 -60.7 -45.9 -10.6 22.4 -7.8 10 8 A V H X S+ 0 0 10 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.924 112.9 48.0 -64.1 -44.6 -6.9 21.7 -8.6 11 9 A A H X S+ 0 0 55 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.883 111.2 52.3 -62.3 -37.9 -5.8 23.3 -5.3 12 10 A M H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 5,-0.4 0.924 111.5 44.5 -64.1 -45.7 -8.4 21.3 -3.4 13 11 A M H X S+ 0 0 2 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.901 111.9 53.1 -68.8 -39.6 -7.4 17.9 -4.8 14 12 A K H < S+ 0 0 186 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.918 118.6 34.8 -59.9 -44.3 -3.7 18.7 -4.3 15 13 A R H < S+ 0 0 109 -4,-2.1 -2,-0.2 -5,-0.2 71,-0.2 0.881 135.0 14.5 -80.4 -39.5 -4.2 19.5 -0.6 16 14 A N H < S+ 0 0 2 -4,-2.7 15,-2.9 -5,-0.2 2,-0.3 0.515 99.9 88.9-123.2 -7.1 -6.9 17.1 0.5 17 15 A A E < +A 30 0A 17 -4,-1.7 2,-0.3 -5,-0.4 13,-0.2 -0.682 40.8 168.4-102.5 155.9 -7.5 14.3 -2.0 18 16 A S E -A 29 0A 4 11,-2.0 11,-2.7 -2,-0.3 2,-0.5 -0.935 38.0-102.2-149.6 168.3 -6.0 10.9 -2.4 19 17 A T E -A 28 0A 29 -2,-0.3 33,-3.1 9,-0.2 2,-0.4 -0.882 41.6-169.3 -97.5 126.3 -6.4 7.6 -4.2 20 18 A V E -AB 27 51A 0 7,-2.8 7,-3.2 -2,-0.5 2,-0.5 -0.958 13.7-163.2-124.6 134.5 -8.0 4.9 -2.0 21 19 A K E +AB 26 50A 100 29,-2.5 29,-2.6 -2,-0.4 2,-0.2 -0.965 12.5 174.4-113.2 129.4 -8.4 1.2 -2.4 22 20 A T E > -A 25 0A 13 3,-2.7 3,-1.3 -2,-0.5 27,-0.1 -0.663 54.5 -90.6-112.4 178.7 -10.8 -0.9 -0.3 23 21 A E T 3 S+ 0 0 138 21,-0.3 3,-0.1 1,-0.2 21,-0.1 0.658 128.5 55.4 -63.5 -12.8 -11.7 -4.5 -0.7 24 22 A Y T 3 S- 0 0 156 19,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.512 120.0 -79.8-100.5 -7.0 -14.5 -3.3 -3.0 25 23 A G E < -A 22 0A 28 -3,-1.3 -3,-2.7 18,-0.2 2,-0.4 -0.916 56.9 -44.0 143.4-165.9 -12.4 -1.2 -5.5 26 24 A E E +A 21 0A 48 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.871 54.2 165.0-110.6 133.3 -10.5 2.0 -6.2 27 25 A F E -A 20 0A 14 -7,-3.2 -7,-2.8 -2,-0.4 2,-0.4 -0.878 40.3-106.3-139.6 162.4 -11.9 5.4 -5.4 28 26 A T E -A 19 0A 1 121,-1.6 2,-0.4 -2,-0.3 -9,-0.2 -0.815 37.9-159.4 -85.5 135.8 -11.1 9.1 -5.0 29 27 A M E -A 18 0A 0 -11,-2.7 -11,-2.0 -2,-0.4 2,-0.5 -0.975 4.7-154.2-120.5 138.0 -11.1 10.1 -1.3 30 28 A L E -AC 17 38A 1 8,-1.6 8,-2.2 -2,-0.4 -13,-0.2 -0.944 9.6-142.9-113.5 120.6 -11.5 13.7 0.1 31 29 A G E - C 0 37A 0 -15,-2.9 6,-0.3 -2,-0.5 3,-0.1 -0.580 16.8-176.9 -74.9 144.7 -10.1 14.7 3.5 32 30 A I E - 0 0 0 4,-3.2 56,-2.8 1,-0.4 57,-0.4 0.802 55.9 -28.2-112.7 -52.1 -12.4 17.2 5.3 33 31 A Y E > S- C 0 36A 35 3,-1.4 3,-3.2 54,-0.2 -1,-0.4 -0.944 107.2 -14.9-165.9 155.0 -10.6 18.2 8.6 34 32 A D B 3 S-C 85 0B 78 51,-0.7 51,-2.9 -2,-0.3 44,-0.0 -0.277 128.7 -31.2 47.4-120.2 -8.2 16.8 11.1 35 33 A R T 3 S+ 0 0 70 49,-0.2 44,-2.7 -4,-0.1 2,-0.5 0.129 109.6 117.0-109.9 19.4 -8.1 13.0 10.2 36 34 A W E < +CD 33 78A 31 -3,-3.2 -4,-3.2 42,-0.2 -3,-1.4 -0.781 37.2 167.8 -92.2 128.3 -11.7 12.9 9.0 37 35 A A E -CD 31 77A 0 40,-2.9 40,-2.6 -2,-0.5 2,-0.4 -0.782 24.3-129.0-128.9 171.2 -12.3 12.0 5.4 38 36 A V E +CD 30 76A 1 -8,-2.2 -8,-1.6 -2,-0.2 38,-0.2 -0.975 21.7 170.7-128.2 142.9 -15.2 11.0 3.1 39 37 A L E - D 0 75A 0 36,-2.3 36,-2.8 -2,-0.4 -10,-0.1 -0.936 47.4 -86.1-132.4 160.3 -15.8 8.1 0.6 40 38 A P E > - D 0 74A 0 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.433 42.3-121.4 -58.5 144.5 -18.9 6.9 -1.2 41 39 A R G > S+ 0 0 62 32,-1.5 3,-2.1 1,-0.3 33,-0.1 0.875 111.3 62.8 -60.0 -35.3 -20.8 4.5 1.1 42 40 A H G 3 S+ 0 0 57 1,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.600 82.8 77.8 -71.3 -8.2 -20.5 1.7 -1.5 43 41 A A G < S- 0 0 0 -3,-1.7 -19,-0.6 -20,-0.0 -1,-0.3 0.755 85.4-160.5 -64.1 -25.1 -16.7 1.9 -1.2 44 42 A K < - 0 0 101 -3,-2.1 -21,-0.3 -4,-0.4 -2,-0.1 0.872 7.3-153.2 49.0 53.7 -17.4 -0.1 2.0 45 43 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.241 8.7-158.4 -59.4 143.3 -14.1 0.7 3.8 46 44 A G - 0 0 19 2,-0.5 3,-0.0 15,-0.0 -2,-0.0 -0.184 46.1 -68.2-101.9-160.8 -12.9 -1.8 6.4 47 45 A P S S+ 0 0 102 0, 0.0 11,-2.9 0, 0.0 2,-0.4 0.660 122.8 38.1 -70.6 -14.3 -10.4 -1.4 9.3 48 46 A T E - E 0 57A 64 9,-0.2 -2,-0.5 11,-0.0 2,-0.3 -0.999 67.9-178.1-135.7 133.6 -7.5 -0.9 6.8 49 47 A I E - E 0 56A 3 7,-2.5 7,-2.7 -2,-0.4 2,-0.6 -0.817 30.0-119.6-117.7 162.2 -7.5 1.0 3.5 50 48 A L E -BE 21 55A 62 -29,-2.6 -29,-2.5 -2,-0.3 2,-0.5 -0.948 30.7-174.1 -98.9 119.3 -4.8 1.6 0.9 51 49 A M E > S-BE 20 54A 10 3,-3.0 3,-1.6 -2,-0.6 -31,-0.2 -0.966 75.5 -21.0-117.7 113.3 -4.2 5.3 0.6 52 50 A N T 3 S- 0 0 74 -33,-3.1 -1,-0.2 -2,-0.5 -32,-0.1 0.936 129.1 -52.3 46.0 51.0 -1.8 6.2 -2.2 53 51 A D T 3 S+ 0 0 143 -34,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.496 117.6 116.0 71.3 6.0 -0.5 2.6 -2.0 54 52 A Q E < S-E 51 0A 122 -3,-1.6 -3,-3.0 2,-0.0 2,-0.4 -0.890 70.7-118.6-109.5 132.2 0.1 2.9 1.8 55 53 A E E -E 50 0A 163 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.574 37.4-177.5 -68.3 125.2 -1.8 0.8 4.4 56 54 A V E -E 49 0A 14 -7,-2.7 -7,-2.5 -2,-0.4 2,-0.2 -0.994 21.8-127.2-128.1 129.5 -3.7 3.2 6.7 57 55 A G E -E 48 0A 27 23,-0.5 23,-3.1 -2,-0.4 2,-0.6 -0.469 13.7-139.7 -73.8 145.4 -5.8 2.2 9.7 58 56 A V E -F 79 0A 23 -11,-2.9 21,-0.2 21,-0.2 3,-0.1 -0.941 16.6-176.1-107.4 120.2 -9.4 3.3 10.1 59 57 A L E - 0 0 101 19,-3.2 2,-0.3 -2,-0.6 20,-0.2 0.739 69.7 -1.2 -89.8 -28.9 -10.2 4.3 13.6 60 58 A D E -F 78 0A 67 18,-1.0 18,-2.9 2,-0.0 2,-0.3 -0.965 58.9-164.2-156.9 149.3 -13.9 4.9 13.1 61 59 A A E -F 77 0A 44 -2,-0.3 2,-0.4 16,-0.2 16,-0.2 -0.986 2.6-165.8-133.9 146.1 -16.4 4.9 10.2 62 60 A K E -F 76 0A 73 14,-2.6 14,-2.8 -2,-0.3 2,-0.6 -0.947 10.2-152.2-134.8 112.8 -19.8 6.4 10.0 63 61 A E E -F 75 0A 98 -2,-0.4 2,-0.3 12,-0.2 12,-0.2 -0.762 28.2-129.0 -85.0 119.2 -22.3 5.5 7.3 64 62 A L E + 0 0 23 10,-2.9 8,-1.9 -2,-0.6 9,-0.5 -0.538 37.1 160.0 -81.5 131.2 -24.5 8.5 6.8 65 63 A V E -F 71 0A 64 -2,-0.3 6,-0.2 6,-0.2 69,-0.0 -0.926 36.5-108.3-136.0 160.5 -28.3 8.2 6.8 66 64 A D > - 0 0 19 4,-2.1 3,-2.2 -2,-0.3 6,-0.1 -0.141 48.7 -81.3 -81.5-175.0 -31.1 10.8 7.4 67 65 A K T 3 S+ 0 0 199 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.633 132.8 47.8 -66.7 -12.3 -33.3 11.1 10.4 68 66 A D T 3 S- 0 0 134 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.255 122.3-103.5-109.3 10.1 -35.5 8.3 9.0 69 67 A G < + 0 0 49 -3,-2.2 2,-0.3 1,-0.3 -2,-0.1 0.537 68.1 152.2 86.1 8.3 -32.6 6.0 8.2 70 68 A T - 0 0 33 1,-0.1 -4,-2.1 2,-0.0 -1,-0.3 -0.552 52.5 -99.4 -78.9 134.1 -32.6 6.6 4.5 71 69 A N E -gF 134 65A 8 62,-0.7 64,-2.2 -2,-0.3 -6,-0.2 -0.209 32.2-177.9 -50.5 133.2 -29.3 6.1 2.7 72 70 A L E - 0 0 3 -8,-1.9 -7,-0.2 2,-0.2 -1,-0.1 0.393 40.3-128.1-109.6 -5.4 -27.3 9.2 1.9 73 71 A E E + 0 0 17 -9,-0.5 -32,-1.5 1,-0.2 2,-0.4 0.721 69.2 110.8 68.5 27.9 -24.5 7.2 0.2 74 72 A L E -D 40 0A 0 -10,-0.5 -10,-2.9 -34,-0.3 2,-0.4 -0.984 46.5-163.4-130.7 142.3 -21.6 8.7 2.1 75 73 A T E -DF 39 63A 2 -36,-2.8 -36,-2.3 -2,-0.4 2,-0.4 -0.997 11.8-147.8-124.1 128.4 -19.2 7.1 4.7 76 74 A L E -DF 38 62A 4 -14,-2.8 -14,-2.6 -2,-0.4 2,-0.4 -0.798 17.2-163.2 -92.0 137.5 -17.1 9.3 7.0 77 75 A L E -DF 37 61A 0 -40,-2.6 -40,-2.9 -2,-0.4 2,-0.6 -0.984 14.3-151.4-126.8 131.5 -13.7 7.7 7.9 78 76 A K E -DF 36 60A 86 -18,-2.9 -19,-3.2 -2,-0.4 -18,-1.0 -0.918 26.2-146.5-104.6 118.9 -11.4 8.7 10.8 79 77 A L E - F 0 58A 2 -44,-2.7 2,-1.8 -2,-0.6 -21,-0.2 -0.642 15.7-130.4 -95.5 140.5 -7.8 7.8 9.7 80 78 A N + 0 0 101 -23,-3.1 -23,-0.5 -2,-0.3 2,-0.3 -0.596 67.7 119.3 -83.1 73.9 -4.9 6.6 11.9 81 79 A R - 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