==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-AUG-12 4GHT . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN ENTEROVIRUS 71; . AUTHOR C.CHEN,C.WU,Q.CAI,N.LI,X.PENG,Y.CAI,K.YIN,X.CHEN,X.WANG,R.ZH . 362 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15856.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 156 43.1 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 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 48 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 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 . 3 2 4 6 5 6 1 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 1 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 M 0 0 54 0, 0.0 282,-0.1 0, 0.0 335,-0.0 0.000 360.0 360.0 360.0 136.4 16.2 -30.6 -26.2 2 1 A G > - 0 0 10 1,-0.1 4,-2.1 182,-0.0 5,-0.1 -0.169 360.0-104.8 -74.3 175.5 15.5 -32.2 -22.9 3 2 A P H > S+ 0 0 87 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.764 111.5 53.0 -76.8 -32.3 12.2 -32.2 -20.9 4 3 A S H > S+ 0 0 22 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.919 113.6 42.4 -75.6 -44.9 13.0 -29.7 -18.2 5 4 A L H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.944 114.8 52.7 -62.1 -48.8 14.0 -26.9 -20.6 6 5 A D H X S+ 0 0 77 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.903 109.1 49.4 -53.3 -43.4 11.1 -27.9 -22.8 7 6 A F H X S+ 0 0 33 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.883 112.1 46.7 -64.1 -41.5 8.6 -27.6 -19.9 8 7 A A H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.924 113.1 48.6 -70.2 -43.2 9.9 -24.2 -18.8 9 8 A L H X S+ 0 0 6 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.857 110.1 53.1 -63.9 -35.6 9.9 -22.8 -22.4 10 9 A S H X S+ 0 0 17 -4,-2.0 4,-2.4 -5,-0.3 5,-0.3 0.923 107.4 50.5 -66.7 -44.2 6.4 -24.2 -22.8 11 10 A L H X>S+ 0 0 0 -4,-2.6 4,-3.4 1,-0.2 5,-2.0 0.946 110.3 50.8 -50.0 -52.2 5.2 -22.4 -19.6 12 11 A L H <5S+ 0 0 16 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.769 114.1 45.2 -56.1 -33.8 6.8 -19.1 -21.1 13 12 A R H <5S+ 0 0 139 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.860 129.7 18.8 -77.1 -39.1 4.9 -19.6 -24.3 14 13 A R H <5S+ 0 0 135 -4,-2.4 71,-0.6 -5,-0.1 -2,-0.2 0.620 134.4 13.5-111.5 -23.3 1.5 -20.5 -22.9 15 14 A N T <5S+ 0 0 0 -4,-3.4 15,-3.2 -5,-0.3 2,-0.6 0.567 98.7 78.1-134.2 -19.7 1.1 -19.4 -19.3 16 15 A V E < -A 29 0A 0 -5,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.909 61.6-173.9-115.8 110.0 3.8 -17.0 -18.0 17 16 A R E -A 28 0A 52 11,-2.6 11,-2.4 -2,-0.6 2,-0.4 -0.803 29.0-120.9-116.1 145.2 3.2 -13.4 -19.2 18 17 A Q E +A 27 0A 44 -2,-0.3 33,-2.7 9,-0.2 2,-0.3 -0.636 45.5 169.8 -79.3 123.4 4.9 -10.0 -19.1 19 18 A V E -AB 26 50A 2 7,-2.3 7,-1.9 -2,-0.4 2,-0.4 -0.892 24.6-154.9-133.7 169.5 2.7 -7.5 -17.3 20 19 A Q E +AB 25 49A 73 29,-1.7 29,-1.8 -2,-0.3 2,-0.2 -0.990 12.6 174.0-148.9 127.6 2.7 -4.0 -15.8 21 20 A T E > -A 24 0A 14 3,-2.5 3,-2.2 -2,-0.4 22,-0.1 -0.719 56.8 -84.3-115.8-179.1 0.6 -2.5 -13.2 22 21 A D T 3 S+ 0 0 160 21,-0.3 3,-0.1 1,-0.3 21,-0.1 0.703 130.6 58.7 -57.4 -18.8 0.8 1.0 -11.5 23 22 A Q T 3 S- 0 0 104 19,-0.6 2,-0.4 1,-0.3 -1,-0.3 0.490 116.5-110.5 -90.0 -5.8 3.4 -0.7 -9.2 24 23 A G E < -A 21 0A 19 -3,-2.2 -3,-2.5 18,-0.1 2,-0.3 -0.874 61.3 -2.5 118.7-147.4 5.7 -1.6 -12.1 25 24 A H E +A 20 0A 36 -2,-0.4 2,-0.3 -5,-0.2 123,-0.3 -0.658 58.6 161.8-100.5 135.2 6.7 -4.8 -13.8 26 25 A F E -A 19 0A 14 -7,-1.9 -7,-2.3 -2,-0.3 2,-0.5 -0.958 38.3-117.0-143.8 156.1 5.7 -8.3 -12.9 27 26 A T E -A 18 0A 0 121,-1.7 2,-0.4 -2,-0.3 -9,-0.2 -0.877 32.4-156.3 -88.0 134.3 5.5 -11.8 -14.1 28 27 A M E -A 17 0A 1 -11,-2.4 -11,-2.6 -2,-0.5 2,-0.6 -0.949 5.5-147.9-113.9 135.0 1.9 -13.1 -14.3 29 28 A L E -AC 16 37A 0 8,-2.1 8,-2.7 -2,-0.4 2,-0.5 -0.896 6.3-156.2-100.1 115.7 0.9 -16.8 -14.2 30 29 A G E + C 0 36A 0 -15,-3.2 6,-0.3 -2,-0.6 3,-0.1 -0.794 15.1 179.0 -87.8 129.6 -2.2 -17.8 -16.2 31 30 A V E - 0 0 0 4,-2.6 56,-2.7 -2,-0.5 57,-0.4 0.839 52.3 -32.1-105.8 -45.2 -3.5 -21.0 -14.6 32 31 A R E > S- C 0 35A 56 3,-1.3 3,-3.1 54,-0.2 -1,-0.4 -0.959 104.4 -8.3-168.5 161.9 -6.7 -21.9 -16.5 33 32 A D B 3 S-B 84 0B 57 51,-0.9 51,-2.9 -2,-0.3 49,-0.0 -0.238 126.1 -33.7 48.2-122.2 -9.6 -20.5 -18.3 34 33 A R T 3 S+ 0 0 81 49,-0.2 44,-2.8 2,-0.0 2,-0.5 0.049 110.2 115.8-116.5 26.0 -9.4 -16.7 -17.7 35 34 A L E < +CD 32 77A 19 -3,-3.1 -4,-2.6 42,-0.2 -3,-1.3 -0.802 36.8 168.5 -98.6 127.2 -8.0 -17.0 -14.2 36 35 A A E -CD 30 76A 0 40,-2.7 40,-2.5 -2,-0.5 2,-0.4 -0.840 22.4-135.7-129.4 166.1 -4.5 -15.8 -13.5 37 36 A V E +CD 29 75A 1 -8,-2.7 -8,-2.1 -2,-0.3 38,-0.2 -0.992 21.1 171.1-128.5 141.5 -2.4 -15.1 -10.3 38 37 A L E - D 0 74A 0 36,-2.2 36,-2.7 -2,-0.4 2,-0.1 -0.941 44.2 -87.0-134.8 156.9 -0.1 -12.2 -9.3 39 38 A P E > - D 0 73A 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.441 40.5-124.2 -63.8 137.2 1.7 -11.2 -6.1 40 39 A R G > S+ 0 0 37 32,-1.6 3,-2.1 1,-0.3 33,-0.1 0.859 107.3 62.6 -51.0 -40.1 -0.7 -9.1 -4.0 41 40 A H G 3 S+ 0 0 48 1,-0.3 -1,-0.3 31,-0.2 32,-0.1 0.645 85.3 74.2 -69.9 -12.8 1.7 -6.1 -3.8 42 41 A S G < S- 0 0 0 -3,-2.1 -19,-0.6 -20,-0.0 -1,-0.3 0.778 87.1-159.5 -64.3 -23.6 1.5 -5.7 -7.6 43 42 A Q < - 0 0 99 -3,-2.1 -21,-0.3 -4,-0.4 -2,-0.1 0.906 5.6-150.8 46.7 59.6 -2.0 -4.3 -6.8 44 43 A P - 0 0 19 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.306 11.5-158.3 -60.8 143.3 -3.7 -4.7 -10.1 45 44 A G - 0 0 42 2,-0.8 3,-0.1 0, 0.0 12,-0.0 0.241 46.8 -57.0 -98.3-138.9 -6.4 -2.2 -10.9 46 45 A K S S+ 0 0 178 1,-0.1 11,-2.6 10,-0.1 2,-0.3 0.655 124.1 26.5 -84.9 -17.7 -9.4 -2.3 -13.3 47 46 A T E - E 0 56A 59 9,-0.3 -2,-0.8 31,-0.0 2,-0.3 -0.942 68.1-163.0-139.6 153.9 -7.1 -2.9 -16.2 48 47 A I E - E 0 55A 2 7,-2.4 7,-3.5 -2,-0.3 2,-0.7 -0.996 23.9-121.3-139.1 144.0 -3.7 -4.5 -16.6 49 48 A W E -BE 20 54A 98 -29,-1.8 -29,-1.7 -2,-0.3 2,-0.6 -0.780 29.5-171.6 -82.9 118.9 -1.1 -4.3 -19.4 50 49 A I E > -BE 19 53A 16 3,-3.1 2,-2.4 -2,-0.7 3,-1.6 -0.933 55.1 -64.0-118.6 106.8 -0.4 -7.8 -20.7 51 50 A E T 3 S+ 0 0 65 -33,-2.7 -32,-0.1 -2,-0.6 3,-0.1 -0.303 127.2 0.9 60.9 -71.5 2.5 -8.1 -23.1 52 51 A H T 3 S+ 0 0 131 -2,-2.4 2,-0.3 1,-0.1 -1,-0.3 0.231 126.3 40.5-133.3 10.7 1.2 -6.0 -26.0 53 52 A K E < S-E 50 0A 86 -3,-1.6 -3,-3.1 -5,-0.0 2,-0.5 -0.999 74.8-103.6-164.2 157.8 -2.3 -4.8 -24.8 54 53 A L E -E 49 0A 99 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.721 38.0-165.7 -85.3 125.8 -4.4 -3.5 -22.1 55 54 A V E -E 48 0A 9 -7,-3.5 -7,-2.4 -2,-0.5 2,-0.2 -0.944 17.7-124.2-115.8 134.0 -6.7 -6.1 -20.7 56 55 A N E -E 47 0A 78 -2,-0.4 23,-2.7 23,-0.4 2,-0.5 -0.540 17.9-140.2 -73.3 141.5 -9.7 -5.5 -18.4 57 56 A I E -F 78 0A 20 -11,-2.6 21,-0.2 -2,-0.2 3,-0.1 -0.887 15.2-173.6-100.4 126.8 -9.8 -7.3 -15.0 58 57 A L E + 0 0 110 19,-3.4 2,-0.3 -2,-0.5 20,-0.2 0.645 69.1 2.9 -96.1 -18.2 -13.3 -8.5 -14.1 59 58 A D E -F 77 0A 86 18,-1.0 18,-2.5 2,-0.0 2,-0.4 -0.933 56.8-163.4-167.6 139.1 -12.6 -9.7 -10.6 60 59 A A E -F 76 0A 52 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.995 5.9-168.4-131.3 131.4 -9.6 -9.7 -8.1 61 60 A V E -F 75 0A 60 14,-2.5 14,-3.0 -2,-0.4 2,-0.6 -0.977 9.9-153.5-124.3 120.4 -9.4 -11.9 -5.0 62 61 A E E -F 74 0A 110 -2,-0.5 2,-0.4 12,-0.2 12,-0.2 -0.816 24.6-133.5 -90.0 116.6 -6.7 -11.3 -2.4 63 62 A L E + 0 0 27 10,-2.5 8,-2.2 -2,-0.6 10,-0.4 -0.573 30.9 168.1 -81.0 130.9 -6.0 -14.6 -0.6 64 63 A V E -F 70 0A 88 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.915 29.5-120.7-128.1 159.6 -5.8 -14.8 3.2 65 64 A D > - 0 0 15 4,-1.9 3,-3.1 -2,-0.3 4,-0.2 -0.385 43.6 -82.3 -90.6-179.7 -5.8 -17.9 5.4 66 65 A E T 3 S+ 0 0 196 1,-0.3 -1,-0.0 2,-0.2 -2,-0.0 0.798 130.8 56.3 -57.4 -31.9 -8.3 -18.8 8.3 67 66 A Q T 3 S- 0 0 149 2,-0.1 -1,-0.3 1,-0.0 0, 0.0 0.486 120.7-110.8 -77.8 1.6 -6.4 -16.6 10.7 68 67 A G < + 0 0 54 -3,-3.1 2,-0.4 1,-0.3 -2,-0.2 0.728 68.1 150.5 76.5 23.5 -7.0 -13.6 8.3 69 68 A V - 0 0 26 -4,-0.2 -4,-1.9 1,-0.1 -1,-0.3 -0.757 52.1 -99.8 -96.7 134.4 -3.2 -13.5 7.4 70 69 A N E -gF 133 64A 13 62,-0.7 64,-2.4 -2,-0.4 -6,-0.2 -0.155 26.7-173.4 -44.5 130.7 -1.9 -12.3 4.1 71 70 A L E - 0 0 4 -8,-2.2 -7,-0.1 2,-0.2 -1,-0.1 0.490 37.8-128.7-102.1 -6.9 -0.9 -15.0 1.6 72 71 A E E + 0 0 1 -9,-0.4 -32,-1.6 1,-0.2 2,-0.4 0.708 69.9 114.7 67.2 28.0 0.5 -12.4 -0.9 73 72 A L E -D 39 0A 1 -10,-0.4 -10,-2.5 -34,-0.3 2,-0.4 -0.990 45.4-166.1-131.0 132.1 -1.5 -13.8 -3.9 74 73 A T E -DF 38 62A 1 -36,-2.7 -36,-2.2 -2,-0.4 2,-0.5 -0.996 12.0-148.4-116.7 127.0 -4.2 -12.1 -5.9 75 74 A L E -DF 37 61A 18 -14,-3.0 -14,-2.5 -2,-0.4 2,-0.4 -0.819 18.0-165.4 -96.1 122.6 -6.4 -14.1 -8.2 76 75 A I E -DF 36 60A 0 -40,-2.5 -40,-2.7 -2,-0.5 2,-0.6 -0.942 16.1-151.1-116.3 133.7 -7.6 -12.2 -11.3 77 76 A T E -DF 35 59A 48 -18,-2.5 -19,-3.4 -2,-0.4 -18,-1.0 -0.944 27.9-151.9 -96.9 124.8 -10.3 -13.0 -13.7 78 77 A L E - 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