==== 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 3ZZ8 . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS; . 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) . 8678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 42.5 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 . 0 0.0 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 . 21 11.6 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 . 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 . 1 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 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 1 0 0 0 0 0 0 0 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 0 115 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -45.5 -27.5 -13.2 -22.7 2 1 A G H > + 0 0 48 1,-0.2 4,-2.5 2,-0.2 3,-0.3 0.943 360.0 43.1 -46.9 -61.0 -29.2 -14.4 -19.4 3 2 A P H > S+ 0 0 77 0, 0.0 4,-2.7 0, 0.0 153,-0.2 0.835 110.5 57.0 -64.9 -27.5 -26.0 -15.8 -17.8 4 3 A A H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.871 110.0 45.3 -65.7 -40.3 -24.0 -12.7 -18.9 5 4 A F H X S+ 0 0 101 -4,-2.1 4,-2.7 -3,-0.3 5,-0.2 0.920 112.3 50.7 -67.2 -44.4 -26.5 -10.5 -17.1 6 5 A E H X S+ 0 0 147 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.913 113.1 46.2 -59.0 -45.0 -26.4 -12.8 -14.0 7 6 A F H X S+ 0 0 36 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.930 112.5 51.1 -59.6 -49.1 -22.6 -12.6 -14.0 8 7 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.896 108.2 51.2 -60.3 -44.1 -22.7 -8.8 -14.5 9 8 A V H X S+ 0 0 44 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.923 111.7 46.0 -60.2 -46.0 -25.1 -8.2 -11.6 10 9 A A H X S+ 0 0 55 -4,-1.8 4,-2.1 2,-0.2 5,-0.2 0.854 112.2 52.2 -65.9 -40.0 -23.0 -10.2 -9.2 11 10 A M H X S+ 0 0 2 -4,-2.5 4,-3.1 2,-0.2 5,-0.5 0.934 111.0 46.6 -59.7 -45.0 -19.7 -8.5 -10.4 12 11 A M H X S+ 0 0 4 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.917 112.0 51.8 -66.5 -35.4 -21.2 -5.0 -9.8 13 12 A K H < S+ 0 0 180 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.942 120.1 32.7 -64.2 -48.4 -22.5 -6.0 -6.4 14 13 A R H < S+ 0 0 167 -4,-2.1 71,-0.3 -5,-0.1 -2,-0.2 0.885 134.3 18.8 -76.5 -41.6 -19.2 -7.3 -5.2 15 14 A N H < S+ 0 0 2 -4,-3.1 15,-3.1 -5,-0.2 2,-0.2 0.542 98.8 88.4-119.3 -5.3 -16.6 -5.1 -6.9 16 15 A S E < +A 29 0A 17 -4,-1.5 2,-0.3 -5,-0.5 13,-0.2 -0.626 39.6 170.5-107.0 160.0 -18.1 -1.8 -8.2 17 16 A S E -A 28 0A 2 11,-1.9 11,-2.9 -2,-0.2 2,-0.5 -0.928 35.5-106.5-153.9 165.6 -18.7 1.6 -6.7 18 17 A T E -A 27 0A 20 -2,-0.3 33,-3.0 9,-0.2 2,-0.4 -0.901 38.0-167.5-105.2 131.0 -19.7 5.1 -7.7 19 18 A V E -AB 26 50A 0 7,-3.4 7,-4.2 -2,-0.5 2,-0.5 -0.962 11.4-162.6-125.0 136.3 -16.9 7.6 -7.8 20 19 A K E +AB 25 49A 102 29,-2.8 29,-2.5 -2,-0.4 2,-0.3 -0.980 14.9 169.4-116.2 131.7 -16.9 11.3 -8.1 21 20 A T E > -A 24 0A 4 3,-3.0 3,-1.9 -2,-0.5 27,-0.1 -0.808 56.3 -91.9-122.7 175.3 -13.8 13.4 -9.1 22 21 A E T 3 S+ 0 0 140 -2,-0.3 21,-0.1 1,-0.3 3,-0.1 0.723 127.9 57.9 -58.2 -19.1 -13.4 17.0 -10.0 23 22 A Y T 3 S- 0 0 150 19,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.486 120.1 -82.2 -96.5 -7.4 -14.0 15.7 -13.6 24 23 A G E < -A 21 0A 23 -3,-1.9 -3,-3.0 18,-0.2 2,-0.4 -0.925 58.1 -46.1 144.4-160.4 -17.5 14.1 -13.0 25 24 A E E +A 20 0A 53 -2,-0.3 2,-0.3 -5,-0.2 123,-0.3 -0.894 55.3 177.5-111.7 136.0 -19.1 10.9 -11.8 26 25 A F E -A 19 0A 12 -7,-4.2 -7,-3.4 -2,-0.4 2,-0.4 -0.930 34.9-113.7-135.8 157.9 -17.9 7.5 -12.8 27 26 A T E -A 18 0A 0 121,-2.0 2,-0.4 -2,-0.3 -9,-0.2 -0.752 37.6-157.9 -82.2 134.4 -18.4 3.8 -12.3 28 27 A M E -A 17 0A 0 -11,-2.9 -11,-1.9 -2,-0.4 2,-0.6 -0.977 6.6-155.2-121.8 131.8 -15.4 2.3 -10.5 29 28 A L E -AC 16 37A 0 8,-1.4 8,-2.0 -2,-0.4 2,-0.3 -0.900 10.0-145.7-108.7 120.2 -14.3 -1.4 -10.6 30 29 A G E - C 0 36A 0 -15,-3.1 6,-0.3 -2,-0.6 3,-0.1 -0.694 17.2-177.0 -82.1 138.3 -12.2 -2.7 -7.8 31 30 A I E - 0 0 0 4,-2.8 56,-3.1 1,-0.4 57,-0.3 0.852 51.6 -32.8-108.0 -53.4 -9.7 -5.3 -9.1 32 31 A Y E > S- C 0 35A 34 3,-1.4 3,-3.2 54,-0.2 -1,-0.4 -0.970 105.8 -8.6-164.6 155.8 -7.7 -6.9 -6.2 33 32 A D B 3 S-G 84 0B 33 51,-0.8 51,-3.5 -2,-0.3 44,-0.0 -0.282 128.3 -33.3 55.7-125.3 -6.2 -5.9 -2.9 34 33 A R T 3 S+ 0 0 63 49,-0.2 44,-2.8 -4,-0.1 2,-0.5 0.059 109.1 115.9-115.8 21.5 -6.8 -2.1 -2.7 35 34 A W E < +CD 32 77A 21 -3,-3.2 -4,-2.8 42,-0.2 -3,-1.4 -0.850 35.1 167.3-100.6 129.6 -6.3 -1.5 -6.5 36 35 A A E -CD 30 76A 0 40,-2.2 40,-2.7 -2,-0.5 2,-0.3 -0.770 23.6-128.4-129.1 170.3 -9.3 -0.1 -8.6 37 36 A V E +CD 29 75A 1 -8,-2.0 -8,-1.4 -2,-0.2 38,-0.2 -0.975 22.0 171.7-130.3 141.1 -9.6 1.3 -12.1 38 37 A L E - D 0 74A 0 36,-2.2 36,-2.6 -2,-0.3 -10,-0.1 -0.910 48.0 -84.6-128.8 161.0 -11.1 4.5 -13.7 39 38 A P E > - D 0 73A 0 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.455 43.9-118.7 -61.3 143.8 -11.0 6.0 -17.1 40 39 A R G > S+ 0 0 43 32,-1.1 3,-1.9 1,-0.3 33,-0.1 0.868 112.8 64.2 -57.1 -34.5 -7.8 8.1 -17.3 41 40 A H G 3 S+ 0 0 46 1,-0.3 -1,-0.3 31,-0.2 32,-0.0 0.538 80.1 78.0 -69.6 -11.4 -10.0 11.2 -18.0 42 41 A A G < S- 0 0 0 -3,-2.1 -19,-0.6 -20,-0.0 -1,-0.3 0.752 85.0-160.1 -59.7 -30.1 -11.6 10.9 -14.5 43 42 A K < - 0 0 83 -3,-1.9 -21,-0.2 -4,-0.4 -2,-0.1 0.884 8.2-152.4 48.4 55.9 -8.3 12.4 -13.5 44 43 A P - 0 0 19 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.291 10.4-157.2 -59.6 139.1 -8.5 11.3 -9.9 45 44 A G - 0 0 18 2,-0.5 3,-0.1 -2,-0.0 12,-0.1 0.029 45.5 -63.4 -99.0-155.7 -6.6 13.5 -7.4 46 45 A P S S+ 0 0 116 0, 0.0 11,-3.1 0, 0.0 2,-0.4 0.774 126.0 27.7 -58.3 -30.4 -5.2 12.9 -3.9 47 46 A T E - E 0 56A 79 9,-0.2 -2,-0.5 11,-0.0 2,-0.3 -1.000 69.9-171.3-138.5 133.8 -8.8 12.2 -2.6 48 47 A I E - E 0 55A 5 7,-2.1 7,-2.5 -2,-0.4 2,-0.7 -0.773 29.9-115.5-113.9 165.7 -11.9 10.9 -4.5 49 48 A L E -BE 20 54A 63 -29,-2.5 -29,-2.8 -2,-0.3 2,-0.5 -0.928 34.8-175.6 -98.0 113.2 -15.5 10.6 -3.5 50 49 A M E > S-BE 19 53A 9 3,-2.7 3,-1.7 -2,-0.7 -31,-0.2 -0.965 74.9 -20.3-116.7 118.1 -16.3 6.9 -3.3 51 50 A N T 3 S- 0 0 84 -33,-3.0 -1,-0.2 -2,-0.5 -32,-0.1 0.968 130.0 -52.5 40.2 61.8 -20.0 6.1 -2.6 52 51 A D T 3 S+ 0 0 140 -3,-0.2 2,-0.5 -34,-0.2 -1,-0.3 0.497 116.9 121.3 58.3 9.2 -20.2 9.7 -1.1 53 52 A Q E < -E 50 0A 122 -3,-1.7 -3,-2.7 1,-0.0 2,-0.5 -0.877 69.4-119.6-115.7 125.9 -17.2 8.9 1.1 54 53 A E E -E 49 0A 146 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.397 39.6-179.0 -55.9 107.1 -13.9 10.8 1.1 55 54 A V E -E 48 0A 12 -7,-2.5 -7,-2.1 -2,-0.5 2,-0.4 -0.939 23.8-125.9-115.6 135.8 -11.3 8.1 0.3 56 55 A G E -E 47 0A 26 23,-0.5 23,-2.9 -2,-0.4 2,-0.8 -0.659 13.3-140.5 -81.5 132.7 -7.5 8.8 0.1 57 56 A V E -F 78 0A 22 -11,-3.1 21,-0.2 -2,-0.4 3,-0.1 -0.845 17.7-176.9 -91.7 106.2 -5.7 7.8 -3.1 58 57 A L E - 0 0 106 19,-2.1 2,-0.3 -2,-0.8 -1,-0.2 0.865 69.7 -1.6 -70.4 -38.6 -2.3 6.3 -2.0 59 58 A D E -F 77 0A 74 18,-0.9 18,-3.3 2,-0.0 2,-0.3 -0.989 58.8-164.3-156.0 148.1 -1.0 5.9 -5.6 60 59 A A E -F 76 0A 42 -2,-0.3 2,-0.6 16,-0.2 16,-0.2 -0.832 2.0-170.0-144.4 104.0 -2.2 6.5 -9.3 61 60 A K E -F 75 0A 112 14,-1.4 14,-2.7 -2,-0.3 2,-0.5 -0.822 12.2-152.2 -94.9 115.6 -0.8 5.0 -12.6 62 61 A E E -F 74 0A 110 -2,-0.6 2,-0.3 12,-0.2 12,-0.3 -0.733 32.1-123.7 -77.7 123.8 -2.0 6.4 -15.9 63 62 A L E + 0 0 21 10,-3.7 8,-3.5 -2,-0.5 9,-0.7 -0.549 37.2 166.0 -89.8 137.1 -1.5 3.5 -18.3 64 63 A V E -F 70 0A 74 -2,-0.3 6,-0.3 6,-0.3 5,-0.1 -0.961 29.5-119.9-137.5 149.4 0.4 3.6 -21.5 65 64 A D > - 0 0 19 4,-3.1 3,-1.6 -2,-0.3 -1,-0.1 0.077 51.7 -73.6 -77.4-163.3 1.8 0.9 -23.9 66 65 A K T 3 S+ 0 0 203 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.823 133.0 54.0 -69.4 -30.7 5.4 0.2 -24.8 67 66 A D T 3 S- 0 0 133 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.480 122.0-106.1 -75.0 -3.6 5.6 3.3 -27.0 68 67 A G S < S+ 0 0 50 -3,-1.6 2,-0.3 1,-0.3 -2,-0.1 0.553 71.5 154.1 82.8 9.9 4.3 5.5 -24.1 69 68 A T - 0 0 33 1,-0.1 -4,-3.1 -5,-0.1 -1,-0.3 -0.558 49.6-102.4 -75.6 130.9 1.0 5.7 -25.9 70 69 A N E - F 0 64A 21 -2,-0.3 64,-1.1 -6,-0.3 -6,-0.3 -0.162 27.3-173.1 -43.2 130.5 -2.1 6.3 -23.7 71 70 A L E - 0 0 4 -8,-3.5 -7,-0.2 2,-0.2 -1,-0.1 0.542 42.7-123.1-105.1 -7.5 -4.4 3.3 -22.9 72 71 A E E S+ 0 0 2 -9,-0.7 -32,-1.1 1,-0.2 2,-0.4 0.805 72.8 113.9 70.4 36.3 -7.0 5.6 -21.2 73 72 A L E -D 39 0A 0 -10,-0.4 -10,-3.7 -34,-0.3 2,-0.5 -0.992 46.7-162.2-135.2 137.5 -7.0 3.7 -17.8 74 73 A T E -DF 38 62A 1 -36,-2.6 -36,-2.2 -2,-0.4 2,-0.4 -0.997 10.5-150.1-117.1 128.8 -5.8 4.9 -14.5 75 74 A L E -DF 37 61A 5 -14,-2.7 -14,-1.4 -2,-0.5 2,-0.4 -0.791 17.9-163.1 -93.2 140.1 -5.1 2.4 -11.8 76 75 A L E -DF 36 60A 0 -40,-2.7 -40,-2.2 -2,-0.4 2,-0.6 -0.979 16.8-146.9-129.7 137.6 -5.6 3.7 -8.2 77 76 A K E -DF 35 59A 72 -18,-3.3 -19,-2.1 -2,-0.4 -18,-0.9 -0.930 26.0-148.4-103.8 124.9 -4.5 2.5 -4.9 78 77 A L E - F 0 57A 1 -44,-2.8 2,-1.5 -2,-0.6 -21,-0.2 -0.745 13.3-131.0-101.0 142.3 -7.2 3.2 -2.2 79 78 A N + 0 0 107 -23,-2.9 -23,-0.5 -2,-0.3 2,-0.3 -0.627 66.9 109.0 -88.1 80.4 -6.7 4.0 1.5 80 79 A R - 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