==== 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 12-OCT-08 2ZU3 . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS; . AUTHOR C.C.LEE,Y.C.TSUI,A.H.-J.WANG . 180 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8754.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 76.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 44.4 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 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 1 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 2 2 2 4 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 1 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 G > 0 0 74 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -52.2 28.8 -14.1 19.3 2 2 A P H > + 0 0 83 0, 0.0 4,-2.3 0, 0.0 153,-0.2 0.901 360.0 51.2 -61.3 -40.6 25.5 -15.7 17.9 3 3 A A H > S+ 0 0 7 1,-0.2 4,-3.2 2,-0.2 5,-0.1 0.927 110.7 49.0 -59.9 -47.4 23.6 -12.5 18.8 4 4 A F H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.917 111.0 48.4 -59.7 -46.0 26.2 -10.4 17.0 5 5 A E H X S+ 0 0 149 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.916 113.6 47.7 -63.8 -40.6 26.1 -12.6 13.8 6 6 A F H X S+ 0 0 37 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.945 112.6 49.9 -63.4 -47.7 22.3 -12.5 13.9 7 7 A A H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 5,-0.2 0.889 108.3 51.3 -56.4 -43.9 22.3 -8.7 14.4 8 8 A V H X S+ 0 0 49 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.915 113.0 45.2 -64.5 -47.4 24.8 -8.0 11.5 9 9 A A H X S+ 0 0 60 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.900 114.2 49.7 -62.7 -44.6 22.7 -10.0 9.0 10 10 A M H X>S+ 0 0 4 -4,-2.5 4,-3.1 1,-0.2 5,-0.5 0.911 111.3 47.5 -61.6 -45.0 19.4 -8.4 10.2 11 11 A M H X5S+ 0 0 3 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.881 110.4 53.2 -65.2 -36.7 20.8 -4.9 10.0 12 12 A K H <5S+ 0 0 190 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.906 119.3 34.3 -65.3 -38.8 22.2 -5.6 6.5 13 13 A R H <5S+ 0 0 147 -4,-1.9 71,-0.4 -5,-0.1 -2,-0.2 0.844 133.1 18.9 -84.6 -39.0 18.7 -6.8 5.3 14 14 A N H <5S+ 0 0 3 -4,-3.1 15,-2.8 -5,-0.2 2,-0.2 0.595 99.3 87.4-118.0 -7.8 16.2 -4.6 7.1 15 15 A S E << +A 28 0A 18 -4,-1.4 2,-0.3 -5,-0.5 13,-0.2 -0.575 40.8 171.6 -98.1 159.4 17.8 -1.5 8.5 16 16 A S E -A 27 0A 3 11,-2.3 11,-3.1 -2,-0.2 2,-0.5 -0.950 34.5-108.8-150.1 168.3 18.4 1.9 7.0 17 17 A T E -A 26 0A 26 -2,-0.3 33,-3.0 9,-0.2 2,-0.4 -0.891 38.5-171.3-105.1 131.1 19.6 5.4 8.1 18 18 A V E -AB 25 49A 1 7,-3.2 7,-3.9 -2,-0.5 2,-0.4 -0.941 14.3-159.0-127.9 146.4 16.9 8.0 8.3 19 19 A K E +AB 24 48A 125 29,-2.4 29,-2.5 -2,-0.4 2,-0.2 -0.985 13.5 173.1-124.1 130.3 16.9 11.7 8.8 20 20 A T E > -A 23 0A 10 3,-3.0 3,-1.5 -2,-0.4 27,-0.1 -0.712 54.5 -92.7-117.3 177.4 13.8 13.6 10.0 21 21 A E T 3 S+ 0 0 140 21,-0.3 3,-0.1 1,-0.3 21,-0.1 0.658 127.6 55.6 -68.7 -9.2 13.8 17.4 10.9 22 22 A Y T 3 S- 0 0 155 19,-0.5 2,-0.3 1,-0.3 -1,-0.3 0.497 121.1 -67.4-102.0 -1.0 14.5 16.2 14.5 23 23 A G E < -A 20 0A 26 -3,-1.5 -3,-3.0 18,-0.1 2,-0.5 -0.891 55.5 -58.6 148.2-176.4 17.6 14.1 13.8 24 24 A E E +A 19 0A 57 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.878 53.1 178.8-105.5 129.1 19.2 11.2 12.3 25 25 A F E -A 18 0A 15 -7,-3.9 -7,-3.2 -2,-0.5 2,-0.4 -0.945 35.7-114.2-134.6 155.9 18.0 7.7 13.3 26 26 A T E -A 17 0A 0 121,-1.1 2,-0.4 -2,-0.3 -9,-0.2 -0.674 40.0-160.7 -77.0 132.3 18.5 4.0 12.7 27 27 A M E -A 16 0A 0 -11,-3.1 -11,-2.3 -2,-0.4 2,-0.5 -0.976 9.2-155.0-122.2 135.6 15.3 2.7 11.1 28 28 A L E -AC 15 36A 0 8,-1.2 8,-1.7 -2,-0.4 2,-0.4 -0.933 10.0-146.0-108.5 121.1 14.1 -0.9 11.0 29 29 A G E - C 0 35A 0 -15,-2.8 6,-0.3 -2,-0.5 3,-0.1 -0.697 16.4-176.3 -83.3 135.9 11.8 -2.0 8.2 30 30 A I E - 0 0 0 4,-2.6 56,-3.0 1,-0.4 57,-0.4 0.853 54.2 -31.9-102.1 -52.2 9.3 -4.7 9.4 31 31 A Y E > S- C 0 34A 25 3,-1.4 3,-2.7 54,-0.2 -1,-0.4 -0.967 107.4 -9.9-165.1 160.6 7.1 -5.9 6.4 32 32 A D B 3 S-O 83 0B 59 51,-0.7 51,-3.2 -2,-0.3 44,-0.0 -0.159 126.9 -34.3 42.6-123.1 5.7 -4.4 3.2 33 33 A R T 3 S+ 0 0 63 49,-0.2 44,-3.1 -4,-0.1 2,-0.5 0.130 109.2 114.8-114.3 20.8 6.3 -0.7 3.5 34 34 A W E < +CD 31 76A 32 -3,-2.7 -4,-2.6 42,-0.2 -3,-1.4 -0.828 36.4 166.6 -94.2 128.8 5.9 -0.4 7.2 35 35 A A E -CD 29 75A 0 40,-2.7 40,-2.3 -2,-0.5 2,-0.4 -0.709 25.9-125.5-127.4 176.6 8.9 0.6 9.4 36 36 A V E +CD 28 74A 1 -8,-1.7 -8,-1.2 38,-0.2 38,-0.2 -0.982 21.9 176.4-130.2 147.3 9.4 1.7 13.0 37 37 A L E - D 0 73A 0 36,-2.2 36,-2.7 -2,-0.4 2,-0.1 -0.918 44.6 -92.7-140.8 153.8 11.1 4.8 14.6 38 38 A P E > - D 0 72A 0 0, 0.0 3,-1.9 0, 0.0 34,-0.3 -0.506 45.9-115.2 -63.2 149.1 11.4 6.0 18.2 39 39 A R G > S+ 0 0 68 32,-1.8 3,-1.9 1,-0.3 33,-0.1 0.824 112.7 64.5 -58.4 -34.3 8.4 8.4 18.7 40 40 A H G 3 S+ 0 0 51 1,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.461 79.6 79.1 -71.5 -1.6 10.7 11.4 19.2 41 41 A A G < S- 0 0 0 -3,-1.9 -19,-0.5 -20,-0.0 -1,-0.3 0.715 82.1-162.8 -73.7 -19.6 12.0 11.1 15.6 42 42 A K < - 0 0 105 -3,-1.9 -21,-0.3 -4,-0.3 -2,-0.1 0.861 9.5-148.6 39.9 55.8 8.6 12.9 14.8 43 43 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.193 11.3-155.5 -53.5 136.1 8.6 12.0 11.1 44 44 A G - 0 0 19 2,-0.6 12,-0.1 1,-0.0 -2,-0.0 -0.118 46.6 -61.5 -96.0-158.7 7.0 14.6 8.9 45 45 A P S S+ 0 0 104 0, 0.0 11,-2.9 0, 0.0 2,-0.3 0.722 124.5 20.7 -60.4 -26.0 5.3 14.2 5.5 46 46 A T E - E 0 55A 54 9,-0.3 -2,-0.6 31,-0.0 2,-0.3 -0.967 69.1-167.0-138.3 158.9 8.6 13.1 4.0 47 47 A I E - E 0 54A 4 7,-2.5 7,-2.7 -2,-0.3 2,-0.6 -0.839 28.8-113.4-134.2 168.3 11.9 11.6 5.4 48 48 A L E -BE 19 53A 55 -29,-2.5 -29,-2.4 -2,-0.3 2,-0.5 -0.966 33.0-173.2-104.4 119.7 15.3 11.1 4.1 49 49 A M E > S-BE 18 52A 9 3,-2.8 3,-1.4 -2,-0.6 -31,-0.2 -0.970 76.2 -18.5-115.2 115.8 16.0 7.3 3.9 50 50 A N T 3 S- 0 0 72 -33,-3.0 -1,-0.2 -2,-0.5 -32,-0.1 0.933 131.0 -53.0 51.5 47.1 19.6 6.5 2.9 51 51 A D T 3 S+ 0 0 138 -34,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.582 118.2 107.6 64.0 14.2 19.9 10.1 1.6 52 52 A Q E < S-E 49 0A 124 -3,-1.4 -3,-2.8 2,-0.0 -1,-0.1 -0.980 73.9-111.0-125.9 136.3 16.8 9.9 -0.6 53 53 A E E -E 48 0A 149 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.321 36.1-178.5 -59.6 132.7 13.5 11.6 -0.0 54 54 A V E -E 47 0A 14 -7,-2.7 -7,-2.5 25,-0.0 2,-0.2 -1.000 23.3-126.5-135.0 131.4 10.7 9.2 0.7 55 55 A G E -EF 46 78A 25 23,-0.5 23,-3.1 -2,-0.4 2,-0.6 -0.531 15.4-137.7 -78.8 145.3 7.1 10.2 1.4 56 56 A V E - F 0 77A 23 -11,-2.9 21,-0.2 21,-0.2 3,-0.1 -0.909 18.6-177.0-104.3 113.9 5.3 9.1 4.5 57 57 A L E S+ 0 0 100 19,-2.5 2,-0.3 -2,-0.6 -1,-0.2 0.814 70.7 3.0 -81.8 -31.5 1.8 7.9 3.7 58 58 A D E - F 0 76A 79 18,-1.1 18,-2.3 2,-0.0 2,-0.3 -0.997 57.7-171.8-154.7 151.4 0.9 7.1 7.3 59 59 A A E - F 0 75A 45 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.925 6.6-165.0-149.3 122.7 2.4 7.4 10.8 60 60 A K E - F 0 74A 88 14,-2.6 14,-2.5 -2,-0.3 2,-0.8 -0.935 11.6-149.7-117.5 116.7 1.0 6.0 14.0 61 61 A E E - F 0 73A 113 -2,-0.5 12,-0.2 12,-0.2 2,-0.2 -0.735 30.8-129.0 -80.9 112.6 2.2 7.1 17.5 62 62 A L E + 0 0 23 10,-2.6 8,-1.9 -2,-0.8 10,-0.4 -0.423 36.1 162.9 -76.2 134.1 1.7 4.0 19.7 63 63 A V E - F 0 69A 59 -2,-0.2 6,-0.2 6,-0.2 5,-0.1 -0.959 32.7-112.9-140.8 150.6 -0.1 4.1 23.0 64 64 A D > - 0 0 25 4,-2.4 3,-2.7 -2,-0.3 6,-0.1 -0.177 47.1 -80.1 -82.5-177.1 -1.6 1.4 25.2 65 65 A K T 3 S+ 0 0 190 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.727 133.6 46.9 -50.3 -28.7 -5.3 0.8 26.1 66 66 A D T 3 S- 0 0 129 2,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.095 122.2-103.9-103.6 21.0 -5.1 3.5 28.7 67 67 A G < + 0 0 49 -3,-2.7 2,-0.3 1,-0.2 -2,-0.1 0.507 67.1 154.7 72.3 8.2 -3.3 6.1 26.4 68 68 A T - 0 0 26 1,-0.1 -4,-2.4 -5,-0.1 -1,-0.2 -0.536 49.7-104.4 -74.7 133.0 0.1 5.6 28.0 69 69 A N E -gF 132 63A 9 62,-0.7 64,-2.2 -2,-0.3 -6,-0.2 -0.162 30.8-176.7 -52.9 137.0 3.0 6.4 25.7 70 70 A L E - 0 0 3 -8,-1.9 -7,-0.2 2,-0.2 -1,-0.1 0.401 38.0-129.0-116.1 0.2 5.0 3.4 24.2 71 71 A E E + 0 0 20 -9,-0.4 -32,-1.8 1,-0.2 2,-0.4 0.699 68.2 110.6 59.6 31.4 7.6 5.7 22.5 72 72 A L E -D 38 0A 0 -10,-0.4 -10,-2.6 -34,-0.3 2,-0.4 -0.975 47.6-160.7-133.4 149.1 7.3 4.2 19.0 73 73 A T E -DF 37 61A 3 -36,-2.7 -36,-2.2 -2,-0.4 2,-0.4 -0.998 10.3-151.1-128.4 127.5 5.9 5.5 15.8 74 74 A L E -DF 36 60A 1 -14,-2.5 -14,-2.6 -2,-0.4 2,-0.4 -0.818 17.9-169.3 -96.8 133.8 5.0 3.2 12.9 75 75 A L E -DF 35 59A 0 -40,-2.3 -40,-2.7 -2,-0.4 2,-0.5 -0.983 19.2-147.0-132.1 145.3 5.3 4.6 9.4 76 76 A K E -DF 34 58A 57 -18,-2.3 -19,-2.5 -2,-0.4 -18,-1.1 -0.930 25.4-143.7-107.1 124.0 4.2 3.5 6.0 77 77 A L E - F 0 56A 2 -44,-3.1 2,-1.7 -2,-0.5 -21,-0.2 -0.668 13.0-128.1 -94.3 143.9 6.6 4.5 3.3 78 78 A N E + F 0 55A 97 -23,-3.1 -23,-0.5 -2,-0.3 2,-0.3 -0.652 68.6 113.9 -86.8 82.6 5.7 5.6 -0.2 79 79 A R - 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