==== 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 22-DEC-10 3Q3X . COMPND 2 MOLECULE: HEVB EV93 3C PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN ENTEROVIRUS B; . AUTHOR L.COSTENARO,M.SOLA,B.COUTARD,H.NORDER,B.CANARD,M.COLL . 365 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15996.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 74.5 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 . 2 0.5 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 . 40 11.0 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 0 1 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 87 0, 0.0 2,-0.3 0, 0.0 194,-0.2 0.000 360.0 360.0 360.0 9.7 35.7 25.0 45.4 2 0 A K > - 0 0 92 1,-0.1 4,-1.4 192,-0.1 3,-0.3 -0.642 360.0-121.9 -93.9 150.8 34.7 21.4 45.7 3 1 A G H > S+ 0 0 1 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.880 105.3 56.6 -55.8 -50.0 31.1 20.3 46.6 4 2 A P H > S+ 0 0 67 0, 0.0 4,-2.3 0, 0.0 153,-0.3 0.885 105.2 52.4 -59.2 -35.5 31.9 18.3 49.7 5 3 A A H > S+ 0 0 1 -3,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.940 112.4 45.1 -64.5 -45.6 33.6 21.3 51.4 6 4 A F H X S+ 0 0 0 -4,-1.4 4,-2.9 2,-0.2 5,-0.2 0.910 112.1 52.1 -60.7 -43.3 30.6 23.5 50.8 7 5 A E H X S+ 0 0 77 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.915 112.8 44.3 -64.2 -42.4 28.2 20.8 51.9 8 6 A F H X S+ 0 0 24 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.931 113.0 53.1 -62.7 -45.4 30.1 20.4 55.2 9 7 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.927 108.4 48.2 -59.0 -50.2 30.3 24.1 55.6 10 8 A V H X S+ 0 0 5 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.926 111.7 50.1 -59.9 -44.3 26.6 24.7 55.2 11 9 A A H X S+ 0 0 48 -4,-1.9 4,-1.4 -5,-0.2 -1,-0.2 0.899 112.0 48.0 -58.7 -44.0 25.8 22.0 57.7 12 10 A M H X S+ 0 0 5 -4,-2.4 4,-2.7 2,-0.2 5,-0.4 0.932 113.6 45.9 -66.0 -45.0 28.2 23.3 60.3 13 11 A M H X S+ 0 0 12 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.915 110.1 53.3 -64.8 -43.7 27.0 27.0 60.0 14 12 A K H < S+ 0 0 124 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.850 120.3 32.7 -61.6 -34.4 23.3 26.1 60.1 15 13 A R H < S+ 0 0 103 -4,-1.4 -2,-0.2 -5,-0.2 71,-0.2 0.881 134.2 18.2 -89.9 -38.1 23.7 24.1 63.3 16 14 A N H < S+ 0 0 3 -4,-2.7 15,-2.6 -5,-0.2 2,-0.2 0.470 98.4 92.6-118.6 -9.1 26.5 25.9 65.3 17 15 A A E < +A 30 0A 24 -4,-1.7 2,-0.3 -5,-0.4 13,-0.2 -0.632 39.6 166.1 -96.0 151.6 27.0 29.5 63.9 18 16 A S E -A 29 0A 4 11,-2.3 11,-2.5 -2,-0.2 2,-0.5 -0.912 37.5-103.5-145.2 177.3 25.5 32.8 65.0 19 17 A T E -A 28 0A 21 -2,-0.3 33,-3.0 9,-0.2 2,-0.4 -0.913 39.3-169.5-107.6 128.7 26.0 36.5 64.5 20 18 A V E -AB 27 51A 0 7,-2.8 7,-3.2 -2,-0.5 2,-0.5 -0.944 13.1-162.6-125.5 137.6 27.6 38.3 67.4 21 19 A K E +AB 26 50A 81 29,-2.5 29,-2.1 -2,-0.4 5,-0.2 -0.976 12.9 171.6-116.9 132.8 28.2 42.0 68.2 22 20 A T E > -A 25 0A 23 3,-2.1 3,-0.5 -2,-0.5 22,-0.1 -0.591 55.3 -87.9-114.5-174.3 30.7 43.2 70.8 23 21 A E T 3 S+ 0 0 165 21,-0.3 21,-0.1 1,-0.2 3,-0.1 0.739 127.6 49.3 -66.3 -22.4 31.7 46.9 71.5 24 22 A Y T 3 S- 0 0 136 19,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.581 119.9 -55.2 -97.4 -15.0 34.3 46.5 68.8 25 23 A G E < -A 22 0A 28 -3,-0.5 -3,-2.1 18,-0.2 2,-0.5 -1.000 56.3 -65.5 167.5-170.0 32.4 45.0 65.9 26 24 A E E +A 21 0A 49 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.981 51.8 176.2-119.7 128.6 30.2 42.5 64.3 27 25 A F E -A 20 0A 9 -7,-3.2 -7,-2.8 -2,-0.5 2,-0.4 -0.863 35.7-116.1-133.6 154.4 31.5 38.9 63.9 28 26 A T E -A 19 0A 0 121,-1.6 2,-0.4 -2,-0.3 -9,-0.2 -0.755 37.3-162.3 -79.9 138.0 30.6 35.4 62.8 29 27 A M E -A 18 0A 0 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.5 -0.988 7.5-157.0-130.8 126.2 30.8 33.1 65.9 30 28 A L E -AC 17 38A 0 8,-0.9 8,-1.9 -2,-0.4 2,-0.2 -0.884 10.8-142.9-102.2 128.8 31.1 29.3 65.8 31 29 A G E - C 0 37A 0 -15,-2.6 6,-0.3 -2,-0.5 3,-0.1 -0.617 14.8-173.7 -84.8 145.8 29.9 27.2 68.7 32 30 A I E - 0 0 0 4,-3.1 56,-2.9 1,-0.4 57,-0.3 0.823 55.2 -32.6-111.2 -53.9 32.1 24.1 69.4 33 31 A Y E > S- C 0 36A 28 3,-1.2 3,-2.9 54,-0.2 -1,-0.4 -0.955 106.2 -6.7-163.8 163.7 30.5 22.0 72.1 34 32 A D B 3 S-D 85 0B 42 51,-0.7 51,-2.7 -2,-0.3 -3,-0.0 -0.239 128.1 -33.5 46.9-122.0 28.4 22.5 75.3 35 33 A R T 3 S+ 0 0 64 49,-0.2 44,-2.8 -4,-0.1 2,-0.5 0.083 110.4 116.9-111.7 20.1 28.2 26.2 75.8 36 34 A W E < +CD 33 78A 28 -3,-2.9 -4,-3.1 42,-0.2 -3,-1.2 -0.789 33.8 163.0 -97.0 131.0 31.7 26.9 74.4 37 35 A A E -CD 31 77A 0 40,-2.9 40,-2.3 -2,-0.5 2,-0.4 -0.775 26.8-123.1-133.3 178.7 32.3 29.0 71.3 38 36 A V E +CD 30 76A 1 -8,-1.9 -8,-0.9 38,-0.2 38,-0.2 -0.975 22.2 174.2-136.0 138.3 35.1 30.9 69.7 39 37 A L E - D 0 75A 0 36,-2.9 36,-3.1 -2,-0.4 -10,-0.1 -0.953 43.5 -91.1-130.5 156.6 35.8 34.5 68.6 40 38 A P E > - D 0 74A 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.446 42.8-117.6 -58.6 144.0 38.8 36.3 67.2 41 39 A R G > S+ 0 0 60 32,-2.1 3,-2.0 1,-0.3 33,-0.1 0.878 111.6 62.2 -55.0 -40.2 40.7 37.8 70.0 42 40 A H G 3 S+ 0 0 38 1,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.548 83.0 77.2 -71.7 -2.9 40.2 41.3 68.8 43 41 A A G < S- 0 0 0 -3,-2.1 -19,-0.6 -20,-0.0 -1,-0.3 0.760 81.0-163.6 -68.6 -29.2 36.4 40.9 69.3 44 42 A K < - 0 0 79 -3,-2.0 -21,-0.3 -4,-0.4 -2,-0.1 0.864 9.6-147.5 47.4 58.2 37.1 41.4 73.0 45 43 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.258 11.6-150.6 -56.7 138.4 33.8 40.1 74.3 46 44 A G - 0 0 19 2,-0.7 12,-0.0 1,-0.0 -2,-0.0 -0.025 45.7 -64.1 -93.9-161.4 32.6 41.8 77.5 47 45 A P S S+ 0 0 116 0, 0.0 11,-3.0 0, 0.0 2,-0.3 0.743 126.2 22.0 -60.7 -27.3 30.4 40.5 80.3 48 46 A T E - E 0 57A 62 9,-0.3 -2,-0.7 31,-0.0 2,-0.3 -0.978 70.0-166.3-132.5 157.2 27.6 40.2 77.8 49 47 A I E - E 0 56A 3 7,-2.4 7,-3.0 -2,-0.3 2,-0.6 -0.866 28.1-114.4-126.7 165.5 27.5 39.9 74.0 50 48 A L E -BE 21 55A 66 -29,-2.1 -29,-2.5 -2,-0.3 2,-0.5 -0.939 33.1-175.7 -97.1 121.3 24.7 40.3 71.5 51 49 A M E > S-BE 20 54A 12 3,-2.8 3,-1.5 -2,-0.6 -31,-0.2 -0.993 76.5 -16.8-123.3 118.7 24.1 36.9 69.8 52 50 A N T 3 S- 0 0 91 -33,-3.0 -1,-0.2 -2,-0.5 -32,-0.1 0.901 130.1 -54.0 41.3 53.1 21.5 37.0 67.0 53 51 A D T 3 S+ 0 0 130 -34,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.607 117.7 113.1 67.2 14.7 20.4 40.4 68.4 54 52 A Q E < S-E 51 0A 137 -3,-1.5 -3,-2.8 2,-0.0 2,-0.2 -0.962 71.8-116.9-122.2 136.1 19.8 39.0 71.9 55 53 A E E -E 50 0A 135 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.457 36.4-178.2 -73.9 129.9 21.8 39.8 75.0 56 54 A V E -E 49 0A 14 -7,-3.0 -7,-2.4 -2,-0.2 25,-0.1 -0.994 23.2-124.8-132.0 128.3 23.7 36.8 76.3 57 55 A G E -E 48 0A 24 23,-0.5 23,-2.7 -2,-0.4 2,-0.6 -0.409 17.0-135.0 -69.7 146.6 25.9 36.6 79.4 58 56 A V E -F 79 0A 27 -11,-3.0 21,-0.2 21,-0.2 3,-0.1 -0.903 18.1-175.8-104.0 114.8 29.5 35.5 79.2 59 57 A L E S- 0 0 92 19,-2.5 2,-0.3 -2,-0.6 20,-0.2 0.737 71.2 -0.8 -79.7 -28.5 30.5 33.0 82.0 60 58 A D E -F 78 0A 76 18,-1.0 18,-2.3 2,-0.0 2,-0.3 -0.968 57.5-167.1-157.7 146.5 34.1 32.7 81.0 61 59 A A E -F 77 0A 48 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.989 6.0-169.0-138.5 136.7 36.5 34.0 78.4 62 60 A K E -F 76 0A 84 14,-2.8 14,-2.2 -2,-0.3 2,-0.8 -0.963 12.9-151.9-128.7 116.0 40.0 32.7 77.6 63 61 A E E -F 75 0A 113 -2,-0.5 12,-0.2 12,-0.2 2,-0.1 -0.767 31.8-129.2 -86.0 109.3 42.5 34.5 75.4 64 62 A L E + 0 0 22 10,-2.5 8,-2.0 -2,-0.8 9,-0.5 -0.333 35.7 164.7 -70.6 136.9 44.6 31.7 74.0 65 63 A V E -F 71 0A 78 6,-0.2 6,-0.2 7,-0.1 69,-0.0 -0.963 33.5-113.1-139.9 155.3 48.4 31.7 74.1 66 64 A D > - 0 0 30 4,-2.0 3,-2.2 -2,-0.3 6,-0.1 -0.091 51.5 -76.6 -80.2-173.9 51.0 29.0 73.6 67 65 A K T 3 S+ 0 0 206 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.619 133.3 48.5 -64.4 -12.9 53.3 27.6 76.3 68 66 A D T 3 S- 0 0 147 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.171 121.8-102.0-112.9 18.4 55.5 30.7 76.0 69 67 A G < + 0 0 51 -3,-2.2 2,-0.3 1,-0.2 -2,-0.1 0.535 68.6 153.3 78.4 8.9 52.7 33.2 76.2 70 68 A T - 0 0 30 1,-0.1 -4,-2.0 2,-0.0 -1,-0.2 -0.532 50.1-103.1 -75.9 134.4 52.7 33.9 72.5 71 69 A N E -gF 134 65A 19 62,-0.8 64,-2.3 -2,-0.3 -6,-0.2 -0.229 30.2-177.0 -58.4 133.7 49.4 35.2 71.1 72 70 A L E - 0 0 5 -8,-2.0 -7,-0.1 2,-0.2 -1,-0.1 0.383 39.4-128.6-109.9 -3.6 47.2 32.7 69.1 73 71 A E E + 0 0 4 -9,-0.5 -32,-2.1 1,-0.2 2,-0.4 0.684 68.7 115.2 67.0 27.1 44.5 35.4 68.3 74 72 A L E -D 40 0A 1 -10,-0.4 -10,-2.5 -34,-0.3 2,-0.5 -0.966 46.7-163.4-127.1 137.6 41.6 33.4 69.6 75 73 A T E -DF 39 63A 1 -36,-3.1 -36,-2.9 -2,-0.4 2,-0.4 -0.993 8.7-157.1-119.1 122.0 39.2 33.9 72.5 76 74 A L E -DF 38 62A 3 -14,-2.2 -14,-2.8 -2,-0.5 2,-0.4 -0.803 16.5-169.8 -92.5 137.8 37.1 31.0 73.7 77 75 A L E -DF 37 61A 0 -40,-2.3 -40,-2.9 -2,-0.4 2,-0.5 -0.990 19.6-144.8-134.0 145.1 34.0 31.9 75.5 78 76 A K E -DF 36 60A 72 -18,-2.3 -19,-2.5 -2,-0.4 -18,-1.0 -0.921 24.6-145.0-106.0 124.4 31.4 30.1 77.6 79 77 A L E - 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