==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-AUG-11 3ZZ4 . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS; . AUTHOR J.TAN,K.ANAND,J.R.MESTERS,R.HILGENFELD . 362 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 159 43.9 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 . 36 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 7.5 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 . 5 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 . 2 2 4 4 6 6 2 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 2 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 0 125 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -43.9 -3.4 13.3 4.4 2 1 A G H > + 0 0 40 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.875 360.0 48.4 -63.3 -43.6 -1.0 14.4 1.7 3 2 A P H > S+ 0 0 76 0, 0.0 4,-2.3 0, 0.0 153,-0.2 0.904 110.6 52.6 -65.4 -40.8 1.5 16.0 4.0 4 3 A A H > S+ 0 0 2 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.922 111.0 48.5 -52.8 -46.3 1.4 12.8 6.2 5 4 A F H X S+ 0 0 99 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.897 109.9 49.4 -64.4 -43.1 2.2 10.8 3.0 6 5 A E H X S+ 0 0 148 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.908 113.2 48.3 -67.4 -37.4 5.1 13.0 1.9 7 6 A F H X S+ 0 0 36 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.935 111.7 49.2 -61.8 -49.4 6.5 12.7 5.4 8 7 A A H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.922 108.2 53.1 -61.8 -45.4 6.1 8.9 5.5 9 8 A V H X S+ 0 0 29 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.934 113.0 43.3 -56.6 -51.2 7.7 8.3 2.0 10 9 A A H X S+ 0 0 60 -4,-1.7 4,-1.6 1,-0.2 -1,-0.2 0.901 115.2 50.1 -59.5 -44.7 10.9 10.3 3.0 11 10 A M H X S+ 0 0 3 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.940 112.1 46.6 -60.1 -51.0 11.0 8.6 6.4 12 11 A M H X S+ 0 0 2 -4,-3.1 4,-1.8 1,-0.2 -1,-0.2 0.866 110.4 51.9 -60.3 -40.3 10.7 5.1 5.0 13 12 A K H < S+ 0 0 162 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.870 119.7 36.8 -65.4 -30.6 13.3 5.7 2.3 14 13 A R H < S+ 0 0 159 -4,-1.6 71,-0.4 -5,-0.2 -2,-0.2 0.826 132.5 18.5 -90.6 -36.4 15.8 6.9 4.9 15 14 A N H < S+ 0 0 5 -4,-2.8 15,-2.9 -5,-0.2 2,-0.2 0.576 101.2 83.7-124.0 -11.3 15.1 4.8 7.9 16 15 A S E < +A 29 0A 18 -4,-1.8 2,-0.3 -5,-0.4 13,-0.2 -0.646 41.6 175.0-100.0 160.0 13.2 1.6 7.0 17 16 A S E -A 28 0A 3 11,-1.8 11,-2.7 -2,-0.2 2,-0.5 -0.971 34.7-107.4-148.5 162.0 14.2 -1.9 5.7 18 17 A T E -A 27 0A 17 -2,-0.3 33,-3.0 9,-0.2 2,-0.4 -0.801 39.3-164.0 -91.3 132.6 12.5 -5.2 4.9 19 18 A V E -AB 26 50A 0 7,-3.3 7,-3.4 -2,-0.5 2,-0.5 -0.953 13.7-163.2-118.2 137.7 13.4 -7.8 7.4 20 19 A K E +AB 25 49A 114 29,-2.9 29,-2.0 -2,-0.4 5,-0.2 -0.947 15.1 167.7-113.4 119.2 13.1 -11.6 7.4 21 20 A T E > -A 24 0A 7 3,-2.2 3,-1.2 -2,-0.5 27,-0.1 -0.587 56.3 -92.0-100.2-176.6 13.3 -13.6 10.6 22 21 A E T 3 S+ 0 0 130 21,-0.3 3,-0.1 1,-0.2 21,-0.1 0.702 125.3 59.4 -66.5 -14.8 12.3 -17.3 10.9 23 22 A Y T 3 S- 0 0 157 19,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.470 119.3 -76.6 -95.8 -0.2 8.9 -16.1 11.9 24 23 A G E < -A 21 0A 30 -3,-1.2 -3,-2.2 18,-0.2 2,-0.4 -0.879 59.4 -47.8 141.1-167.7 8.1 -14.2 8.7 25 24 A E E +A 20 0A 70 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.863 56.2 174.5-108.4 130.2 8.7 -11.0 6.8 26 25 A F E -A 19 0A 16 -7,-3.4 -7,-3.3 -2,-0.4 2,-0.5 -0.914 35.6-113.3-137.4 160.9 8.4 -7.6 8.5 27 26 A T E -A 18 0A 3 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.767 36.6-162.9 -87.9 131.8 8.9 -3.9 8.2 28 27 A M E -A 17 0A 0 -11,-2.7 -11,-1.8 -2,-0.5 2,-0.5 -0.939 8.3-155.2-116.8 142.3 11.8 -2.7 10.3 29 28 A L E -AC 16 37A 1 8,-1.5 8,-1.8 -2,-0.4 2,-0.3 -0.976 11.5-143.6-116.1 119.5 12.5 1.0 11.4 30 29 A G E - C 0 36A 0 -15,-2.9 6,-0.3 -2,-0.5 3,-0.1 -0.607 17.5-175.7 -71.3 138.6 16.1 2.0 12.3 31 30 A I E - 0 0 0 4,-3.2 56,-2.3 1,-0.4 57,-0.3 0.858 50.7 -43.0-111.5 -55.8 16.1 4.5 15.2 32 31 A Y E > S+ C 0 35A 33 3,-1.3 3,-3.1 54,-0.2 -1,-0.4 -0.951 105.1 0.5-161.8 176.0 19.7 5.7 15.9 33 32 A D B 3 S-O 84 0B 46 51,-0.5 51,-2.5 1,-0.3 -3,-0.0 -0.173 129.8 -35.1 40.7-119.5 23.2 4.2 16.3 34 33 A R T 3 S+ 0 0 54 49,-0.2 44,-2.9 -4,-0.1 2,-0.5 0.115 109.5 115.8-116.9 14.5 22.6 0.5 15.6 35 34 A W E < +CD 32 77A 29 -3,-3.1 -4,-3.2 42,-0.2 -3,-1.3 -0.833 32.4 165.6-104.3 127.6 19.2 0.2 17.2 36 35 A A E -CD 30 76A 0 40,-2.5 40,-2.1 -2,-0.5 2,-0.4 -0.639 25.4-127.7-122.0 178.9 16.1 -0.6 15.3 37 36 A V E +CD 29 75A 1 -8,-1.8 -8,-1.5 38,-0.2 38,-0.2 -0.996 21.1 177.1-134.5 142.3 12.6 -1.8 16.4 38 37 A L E - D 0 74A 0 36,-2.8 36,-2.8 -2,-0.4 -10,-0.1 -0.952 42.2 -91.9-130.2 155.3 10.3 -4.7 15.3 39 38 A P E > - D 0 73A 0 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.391 44.8-113.3 -56.7 152.4 6.9 -5.9 16.5 40 39 A R G > S+ 0 0 45 32,-2.1 3,-1.6 1,-0.3 33,-0.1 0.839 112.8 68.2 -60.9 -30.9 7.4 -8.4 19.2 41 40 A H G 3 S+ 0 0 51 31,-0.3 -1,-0.3 1,-0.3 32,-0.1 0.636 80.1 76.1 -69.1 -10.4 6.0 -11.2 17.0 42 41 A A G < S- 0 0 0 -3,-1.8 -19,-0.6 -20,-0.0 -1,-0.3 0.728 77.3-164.9 -68.9 -25.8 9.1 -11.0 14.7 43 42 A K < - 0 0 89 -3,-1.6 -21,-0.3 -4,-0.3 -20,-0.1 0.842 13.7-146.7 42.9 58.3 11.1 -12.9 17.3 44 43 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.211 9.7-151.2 -55.8 139.8 14.5 -12.1 15.8 45 44 A G - 0 0 20 2,-0.6 -2,-0.0 1,-0.0 0, 0.0 -0.274 45.7 -72.3 -93.6-168.6 17.2 -14.8 16.1 46 45 A P S S+ 0 0 106 0, 0.0 11,-2.3 0, 0.0 2,-0.3 0.750 123.3 36.2 -63.1 -20.0 21.0 -14.3 16.3 47 46 A T E - E 0 56A 49 9,-0.2 -2,-0.6 7,-0.0 2,-0.3 -0.992 69.2-176.2-132.6 143.1 20.9 -13.5 12.6 48 47 A I E - E 0 55A 2 7,-2.7 7,-2.2 -2,-0.3 2,-0.6 -0.878 29.5-118.6-123.3 162.2 18.3 -11.6 10.4 49 48 A L E -BE 20 54A 48 -29,-2.0 -29,-2.9 -2,-0.3 2,-0.5 -0.948 31.1-176.1 -93.8 119.3 17.8 -10.8 6.6 50 49 A M E > S-BE 19 53A 14 3,-2.8 3,-1.7 -2,-0.6 -31,-0.2 -0.981 78.4 -18.5-116.1 114.4 17.8 -7.0 6.3 51 50 A N T 3 S- 0 0 88 -33,-3.0 -1,-0.2 -2,-0.5 -32,-0.1 0.881 131.4 -53.6 51.7 37.8 17.1 -6.0 2.6 52 51 A D T 3 S+ 0 0 130 -34,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.559 116.5 113.0 73.5 14.8 18.1 -9.6 1.8 53 52 A Q E < S-E 50 0A 137 -3,-1.7 -3,-2.8 2,-0.0 2,-0.3 -0.929 71.2-114.9-114.5 142.6 21.5 -9.5 3.5 54 53 A E E +E 49 0A 159 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.553 38.7 177.3 -70.6 129.4 22.5 -11.5 6.6 55 54 A V E -E 48 0A 18 -7,-2.2 -7,-2.7 -2,-0.3 25,-0.1 -0.997 26.0-121.7-133.2 136.1 23.1 -9.1 9.6 56 55 A G E -EF 47 79A 26 23,-0.5 23,-2.3 -2,-0.4 2,-0.5 -0.355 16.8-136.0 -70.9 155.9 24.1 -10.2 13.1 57 56 A V E - F 0 78A 25 -11,-2.3 21,-0.2 21,-0.2 3,-0.1 -0.970 18.0-177.4-121.1 120.6 22.0 -9.3 16.1 58 57 A L E - 0 0 94 19,-3.1 2,-0.3 -2,-0.5 20,-0.2 0.745 69.9 -2.4 -87.9 -30.2 23.9 -8.2 19.2 59 58 A D E - F 0 77A 66 18,-1.0 18,-2.8 2,-0.0 2,-0.4 -0.958 54.6-165.4-163.0 142.0 21.0 -7.7 21.6 60 59 A A E - F 0 76A 49 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.990 8.7-166.8-132.4 129.8 17.2 -8.0 21.5 61 60 A K E - F 0 75A 99 14,-2.7 14,-2.2 -2,-0.4 2,-0.7 -0.956 13.5-149.6-119.8 116.7 15.0 -6.5 24.2 62 61 A E E - F 0 74A 112 -2,-0.5 12,-0.2 12,-0.2 2,-0.2 -0.700 33.3-129.6 -76.2 112.1 11.3 -7.4 24.5 63 62 A L E + 0 0 22 10,-2.9 8,-1.7 -2,-0.7 10,-0.5 -0.481 35.3 166.7 -79.1 136.1 9.8 -4.2 26.1 64 63 A V E - F 0 70A 82 -2,-0.2 6,-0.2 6,-0.2 5,-0.0 -0.902 33.4-109.4-130.8 157.5 7.6 -4.2 29.1 65 64 A D > - 0 0 21 4,-1.9 3,-2.1 -2,-0.3 -1,-0.1 -0.140 50.7 -77.9 -76.6-175.0 6.5 -1.3 31.4 66 65 A K T 3 S+ 0 0 175 1,-0.3 197,-0.2 2,-0.1 -1,-0.1 0.685 133.2 44.9 -61.3 -19.8 7.6 -0.7 35.0 67 66 A D T 3 S- 0 0 40 195,-0.1 -1,-0.3 196,-0.1 -2,-0.0 0.031 123.9 -97.4-113.5 28.3 5.3 -3.5 36.3 68 67 A G < + 0 0 40 -3,-2.1 2,-0.2 1,-0.2 -2,-0.1 0.543 69.2 154.4 76.9 10.2 6.1 -6.1 33.6 69 68 A A - 0 0 3 1,-0.1 -4,-1.9 2,-0.0 -1,-0.2 -0.489 49.9-103.5 -73.6 139.3 3.1 -5.4 31.3 70 69 A N E -gF 133 64A 17 62,-0.9 64,-2.7 -6,-0.2 -6,-0.2 -0.303 32.7-179.3 -62.4 139.1 3.6 -6.3 27.6 71 70 A L E - 0 0 3 -8,-1.7 -7,-0.2 2,-0.2 -1,-0.1 0.452 37.6-131.0-116.7 -8.5 4.3 -3.4 25.2 72 71 A E E + 0 0 12 -9,-0.5 -32,-2.1 1,-0.2 2,-0.4 0.690 65.6 116.9 68.9 22.0 4.6 -5.7 22.1 73 72 A L E -D 39 0A 0 -10,-0.5 -10,-2.9 -34,-0.2 2,-0.5 -0.947 47.3-158.8-120.7 148.8 7.9 -4.2 20.9 74 73 A T E -DF 38 62A 2 -36,-2.8 -36,-2.8 -2,-0.4 2,-0.5 -0.993 8.7-157.0-123.9 118.1 11.3 -5.7 20.4 75 74 A L E -DF 37 61A 3 -14,-2.2 -14,-2.7 -2,-0.5 2,-0.4 -0.828 16.4-167.7 -89.5 130.7 14.3 -3.4 20.2 76 75 A L E -DF 36 60A 0 -40,-2.1 -40,-2.5 -2,-0.5 2,-0.6 -0.974 17.6-147.0-128.7 142.2 17.2 -4.9 18.4 77 76 A K E -DF 35 59A 70 -18,-2.8 -19,-3.1 -2,-0.4 -18,-1.0 -0.914 23.1-150.0-109.2 120.6 20.9 -3.9 18.1 78 77 A L E - F 0 57A 0 -44,-2.9 2,-1.7 -2,-0.6 -21,-0.2 -0.684 15.6-129.1 -98.6 141.6 22.4 -4.8 14.8 79 78 A N E + F 0 56A 103 -23,-2.3 -23,-0.5 -2,-0.3 2,-0.3 -0.638 61.2 132.1 -84.9 79.9 26.1 -5.6 14.0 80 79 A R - 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