==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-AUG-11 3ZYE . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS B3; . AUTHOR J.TAN,K.ANAND,J.R.MESTERS,R.HILGENFELD . 181 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8791.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 75.7 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 44.2 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 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 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 1 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 0 A M > 0 0 114 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -43.8 27.3 -13.2 22.8 2 1 A G H > + 0 0 41 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.943 360.0 47.6 -60.1 -52.2 28.8 -14.3 19.4 3 2 A P H > S+ 0 0 78 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.889 109.9 54.1 -61.0 -34.1 25.6 -15.8 18.1 4 3 A A H > S+ 0 0 3 2,-0.2 4,-3.4 1,-0.2 -2,-0.2 0.957 110.5 46.4 -61.2 -43.6 23.7 -12.7 19.1 5 4 A F H X S+ 0 0 102 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.894 112.2 50.7 -64.3 -40.3 26.2 -10.5 17.1 6 5 A E H X S+ 0 0 149 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.953 112.7 45.8 -64.4 -48.1 25.9 -12.8 14.2 7 6 A F H X S+ 0 0 38 -4,-2.9 4,-2.9 -5,-0.2 -2,-0.2 0.956 114.4 48.9 -52.3 -53.8 22.1 -12.6 14.3 8 7 A A H X S+ 0 0 0 -4,-3.4 4,-2.5 2,-0.2 5,-0.2 0.885 108.6 52.3 -55.8 -46.4 22.2 -8.7 14.7 9 8 A V H X S+ 0 0 42 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.925 114.0 42.4 -61.7 -47.4 24.7 -8.2 11.8 10 9 A A H X S+ 0 0 64 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.886 114.6 51.6 -66.1 -38.3 22.5 -10.2 9.4 11 10 A M H X S+ 0 0 3 -4,-2.9 4,-2.4 -5,-0.2 5,-0.3 0.892 111.7 45.9 -61.2 -43.6 19.3 -8.6 10.7 12 11 A M H X S+ 0 0 3 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.867 111.2 52.2 -70.0 -39.3 20.7 -5.0 10.3 13 12 A K H < S+ 0 0 178 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.898 119.2 36.0 -65.3 -35.7 22.0 -5.7 6.8 14 13 A R H < S+ 0 0 166 -4,-2.0 71,-0.4 -5,-0.1 -2,-0.2 0.796 133.2 16.7 -85.4 -37.0 18.6 -7.1 5.7 15 14 A N H < S+ 0 0 4 -4,-2.4 15,-3.0 -5,-0.2 2,-0.2 0.530 101.5 86.7-125.8 -6.4 16.0 -5.0 7.5 16 15 A S E < +A 29 0A 17 -4,-1.5 2,-0.3 -5,-0.3 13,-0.2 -0.651 42.0 172.1-102.1 154.1 17.6 -1.8 8.8 17 16 A S E -A 28 0A 3 11,-2.2 11,-2.9 -2,-0.2 2,-0.5 -0.950 35.5-107.7-148.3 166.2 18.2 1.6 7.2 18 17 A T E -A 27 0A 23 -2,-0.3 33,-2.8 9,-0.2 2,-0.4 -0.864 38.2-167.6-100.1 133.1 19.4 5.1 8.2 19 18 A V E -AB 26 50A 2 7,-2.6 7,-3.8 -2,-0.5 2,-0.5 -0.944 12.8-157.6-128.0 139.9 16.7 7.7 8.3 20 19 A K E +AB 25 49A 133 29,-2.3 29,-2.1 -2,-0.4 2,-0.2 -0.982 17.3 170.3-116.2 123.3 16.8 11.5 8.6 21 20 A T E > -A 24 0A 10 3,-2.9 3,-1.5 -2,-0.5 27,-0.1 -0.719 54.8 -93.0-112.7-177.6 13.7 13.4 9.9 22 21 A E T 3 S+ 0 0 140 21,-0.3 3,-0.1 1,-0.3 21,-0.1 0.733 126.4 56.3 -71.8 -12.9 13.6 17.1 10.8 23 22 A Y T 3 S- 0 0 154 19,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.415 121.1 -71.1 -97.1 -1.2 14.4 15.9 14.3 24 23 A G E < -A 21 0A 28 -3,-1.5 -3,-2.9 18,-0.1 2,-0.4 -0.872 58.3 -56.4 146.2-171.9 17.6 14.0 13.7 25 24 A E E +A 20 0A 54 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.863 54.4 177.8-107.4 136.0 19.1 10.9 12.2 26 25 A F E -A 19 0A 14 -7,-3.8 -7,-2.6 -2,-0.4 2,-0.4 -0.960 34.6-112.1-139.0 152.6 17.8 7.5 13.4 27 26 A T E -A 18 0A 1 121,-1.1 2,-0.4 -2,-0.3 -9,-0.2 -0.702 38.7-160.2 -74.0 136.7 18.2 3.8 12.8 28 27 A M E -A 17 0A 0 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.971 8.5-154.8-124.1 138.5 15.0 2.4 11.3 29 28 A L E -AC 16 37A 1 8,-1.2 8,-1.9 -2,-0.4 2,-0.3 -0.950 10.3-145.1-109.4 119.5 13.8 -1.2 11.2 30 29 A G E - C 0 36A 0 -15,-3.0 6,-0.3 -2,-0.5 3,-0.1 -0.660 15.1-174.6 -77.5 138.1 11.5 -2.4 8.6 31 30 A I E - 0 0 0 4,-2.7 56,-2.9 1,-0.4 57,-0.4 0.885 56.1 -33.7-104.4 -58.2 9.0 -5.0 9.9 32 31 A Y E > S- C 0 35A 36 3,-1.2 3,-2.5 54,-0.2 -1,-0.4 -0.969 106.8 -9.7-157.8 155.5 7.0 -6.2 7.0 33 32 A D B 3 S-O 84 0B 36 51,-1.1 51,-3.9 -2,-0.3 -3,-0.0 -0.334 126.4 -32.7 62.8-122.1 5.6 -4.9 3.7 34 33 A R T 3 S+ 0 0 56 49,-0.2 44,-3.0 -2,-0.2 2,-0.4 0.079 111.1 111.7-120.2 18.4 6.1 -1.1 3.8 35 34 A W E < +CD 32 77A 32 -3,-2.5 -4,-2.7 42,-0.2 -3,-1.2 -0.836 38.2 161.9 -98.3 131.6 5.6 -0.8 7.6 36 35 A A E -CD 30 76A 0 40,-2.8 40,-2.3 -2,-0.4 2,-0.4 -0.794 27.6-123.4-135.2 179.0 8.6 0.2 9.9 37 36 A V E +CD 29 75A 1 -8,-1.9 -8,-1.2 -2,-0.2 38,-0.2 -0.969 20.4 177.6-132.4 149.9 9.2 1.5 13.3 38 37 A L E - D 0 74A 0 36,-2.5 36,-2.8 -2,-0.4 -10,-0.1 -0.943 42.8 -93.0-137.9 152.5 11.0 4.5 14.7 39 38 A P E > - D 0 73A 0 0, 0.0 3,-2.0 0, 0.0 34,-0.3 -0.450 43.2-114.4 -66.9 154.4 11.4 5.8 18.3 40 39 A R G > S+ 0 0 42 32,-2.3 3,-2.9 1,-0.3 33,-0.1 0.916 112.1 65.9 -61.1 -41.3 8.7 8.3 19.0 41 40 A H G 3 S+ 0 0 41 1,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.572 81.1 78.2 -60.0 -10.4 11.1 11.2 19.4 42 41 A A G < S- 0 0 0 -3,-2.0 -19,-0.6 32,-0.0 -1,-0.3 0.683 77.7-166.4 -67.1 -20.0 12.0 10.9 15.6 43 42 A K < - 0 0 101 -3,-2.9 -21,-0.3 -4,-0.3 -20,-0.1 0.824 14.0-149.8 34.4 59.9 8.7 12.7 15.0 44 43 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.287 6.3-146.1 -63.1 142.5 8.7 11.9 11.3 45 44 A G - 0 0 18 2,-0.5 12,-0.1 1,-0.0 -2,-0.0 -0.097 44.7 -71.9 -88.3-167.9 7.0 14.4 8.9 46 45 A P S S+ 0 0 113 0, 0.0 11,-2.6 0, 0.0 2,-0.3 0.705 123.2 33.8 -67.2 -19.0 5.1 13.7 5.7 47 46 A T E - E 0 56A 46 9,-0.2 -2,-0.5 31,-0.0 2,-0.3 -0.998 69.6-173.1-130.1 149.7 8.4 12.8 4.1 48 47 A I E - E 0 55A 2 7,-3.2 7,-2.8 -2,-0.3 2,-0.5 -0.773 27.0-118.1-124.3 168.8 11.7 11.2 5.4 49 48 A L E -BE 20 54A 59 -29,-2.1 -29,-2.3 -2,-0.3 2,-0.5 -0.975 29.4-175.0-107.0 119.9 15.1 10.5 4.1 50 49 A M E > S-BE 19 53A 12 3,-2.8 3,-2.2 -2,-0.5 -31,-0.2 -0.967 75.7 -18.4-121.1 118.1 15.9 6.8 3.9 51 50 A N T 3 S- 0 0 96 -33,-2.8 -1,-0.2 -2,-0.5 -32,-0.1 0.924 128.6 -55.6 40.8 52.1 19.5 5.9 2.9 52 51 A D T 3 S+ 0 0 152 -34,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.459 117.4 111.2 67.5 3.0 19.7 9.5 1.5 53 52 A Q E < S-E 50 0A 148 -3,-2.2 -3,-2.8 2,-0.0 -1,-0.2 -0.929 72.0-112.0-111.3 141.4 16.7 9.1 -0.7 54 53 A E E -E 49 0A 133 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.405 36.7-177.4 -73.1 134.1 13.4 10.9 -0.2 55 54 A V E -E 48 0A 15 -7,-2.8 -7,-3.2 -2,-0.1 2,-0.2 -0.998 22.8-125.8-138.8 132.7 10.4 8.8 0.8 56 55 A G E -EF 47 79A 23 23,-0.6 23,-4.1 -2,-0.4 2,-0.6 -0.541 16.7-142.6 -75.7 140.8 6.8 9.6 1.5 57 56 A V E - F 0 78A 21 -11,-2.6 21,-0.2 21,-0.3 3,-0.1 -0.904 15.2-176.0-109.3 106.7 5.2 8.6 4.7 58 57 A L E + 0 0 102 19,-2.4 2,-0.3 -2,-0.6 20,-0.2 0.736 68.8 7.3 -77.6 -23.1 1.5 7.5 4.3 59 58 A D E - F 0 77A 74 18,-1.1 18,-1.8 2,-0.0 2,-0.4 -0.992 54.1-164.8-161.6 148.0 0.8 7.0 7.9 60 59 A A E - F 0 76A 51 -2,-0.3 2,-0.7 16,-0.2 16,-0.2 -0.931 7.2-169.9-142.4 113.2 2.2 7.5 11.4 61 60 A K E - F 0 75A 83 14,-2.9 14,-1.9 -2,-0.4 2,-1.1 -0.874 12.5-154.6-110.1 107.5 0.9 5.9 14.6 62 61 A E E - F 0 74A 126 -2,-0.7 12,-0.2 12,-0.2 2,-0.1 -0.630 32.1-132.2 -71.5 100.4 2.2 7.1 17.9 63 62 A L E + 0 0 27 10,-2.1 8,-2.2 -2,-1.1 9,-0.5 -0.354 33.2 170.0 -68.8 129.7 1.6 3.9 20.0 64 63 A V E - F 0 70A 84 6,-0.2 6,-0.2 7,-0.2 5,-0.1 -0.930 30.7-112.4-128.5 152.7 -0.1 4.0 23.4 65 64 A D > - 0 0 28 4,-2.6 3,-1.8 -2,-0.3 -1,-0.1 -0.102 45.7 -85.7 -76.5-177.1 -1.5 1.2 25.7 66 65 A K T 3 S+ 0 0 201 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.807 131.4 50.0 -64.8 -29.2 -5.2 0.6 26.5 67 66 A D T 3 S- 0 0 163 2,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.043 124.9-103.9 -94.8 27.2 -5.2 3.1 29.4 68 67 A G < + 0 0 48 -3,-1.8 -2,-0.1 1,-0.2 3,-0.1 0.367 67.6 154.8 72.5 -0.6 -3.6 5.6 27.0 69 68 A A - 0 0 24 -5,-0.1 -4,-2.6 1,-0.1 -1,-0.2 -0.287 50.1 -98.5 -67.3 144.2 -0.0 5.4 28.4 70 69 A N E -gF 133 64A 16 62,-1.1 64,-2.1 -6,-0.2 -6,-0.2 -0.323 31.3-177.6 -58.0 129.6 2.9 6.2 26.2 71 70 A L E - 0 0 5 -8,-2.2 -7,-0.2 2,-0.2 -1,-0.1 0.500 36.0-132.5-102.5 -9.7 4.8 3.3 24.5 72 71 A E E + 0 0 7 -9,-0.5 -32,-2.3 1,-0.2 2,-0.4 0.650 66.2 110.9 71.3 24.7 7.4 5.6 22.9 73 72 A L E -D 39 0A 1 -10,-0.5 -10,-2.1 -34,-0.3 2,-0.5 -0.975 49.3-158.4-128.0 146.4 7.3 4.1 19.4 74 73 A T E -DF 38 62A 3 -36,-2.8 -36,-2.5 -2,-0.4 2,-0.4 -0.989 9.1-154.3-123.0 123.3 6.0 5.4 16.1 75 74 A L E -DF 37 61A 4 -14,-1.9 -14,-2.9 -2,-0.5 2,-0.3 -0.845 16.5-170.0 -93.5 140.5 5.0 3.1 13.4 76 75 A L E -DF 36 60A 0 -40,-2.3 -40,-2.8 -2,-0.4 2,-0.5 -0.971 19.5-146.3-134.3 148.5 5.1 4.4 9.9 77 76 A K E -DF 35 59A 51 -18,-1.8 -19,-2.4 -2,-0.3 -18,-1.1 -0.962 25.1-145.3-113.3 126.3 4.0 3.2 6.5 78 77 A L E - F 0 57A 1 -44,-3.0 2,-1.2 -2,-0.5 -21,-0.3 -0.659 12.8-128.8-100.2 148.2 6.3 4.3 3.6 79 78 A N E + F 0 56A 105 -23,-4.1 -23,-0.6 -2,-0.3 2,-0.3 -0.714 67.3 108.5 -92.8 85.0 5.4 5.2 0.1 80 79 A R - 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