==== 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 10-OCT-08 2ZTX . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS B3; . AUTHOR C.C.LEE,A.H.-J.WANG . 180 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 72.8 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 . 77 42.8 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 . 21 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.9 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 . 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 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 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 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 76 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -53.2 29.1 -14.3 19.3 2 2 A P H > + 0 0 90 0, 0.0 4,-2.5 0, 0.0 153,-0.2 0.889 360.0 51.1 -60.9 -36.8 25.7 -15.6 18.2 3 3 A A H > S+ 0 0 17 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.895 112.5 47.0 -68.5 -38.5 23.8 -12.4 19.1 4 4 A F H > S+ 0 0 81 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.920 111.4 50.7 -68.2 -41.3 26.3 -10.3 17.2 5 5 A E H X S+ 0 0 156 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.953 113.1 46.6 -59.3 -46.1 26.2 -12.6 14.2 6 6 A F H X S+ 0 0 33 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.949 112.4 50.3 -56.9 -51.3 22.4 -12.4 14.3 7 7 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.862 108.3 52.3 -56.6 -46.2 22.5 -8.5 14.7 8 8 A V H X S+ 0 0 65 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.934 112.2 43.8 -58.9 -45.9 24.8 -8.0 11.7 9 9 A A H X S+ 0 0 56 -4,-1.9 4,-2.2 -5,-0.2 5,-0.2 0.897 113.4 53.2 -66.7 -38.0 22.7 -10.0 9.3 10 10 A M H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 5,-0.4 0.910 111.7 44.1 -63.5 -44.6 19.6 -8.3 10.6 11 11 A M H X S+ 0 0 8 -4,-2.6 4,-1.5 3,-0.2 -1,-0.2 0.863 112.0 53.7 -71.2 -33.2 21.0 -4.8 10.1 12 12 A K H < S+ 0 0 176 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.934 119.5 32.4 -65.6 -42.1 22.3 -5.7 6.7 13 13 A R H < S+ 0 0 158 -4,-2.2 71,-0.4 -5,-0.1 -2,-0.2 0.787 134.2 19.8 -88.1 -33.0 19.0 -7.0 5.5 14 14 A N H < S+ 0 0 3 -4,-2.7 15,-2.9 -5,-0.2 2,-0.2 0.534 99.0 86.3-121.5 -5.6 16.5 -4.8 7.3 15 15 A S E < +A 28 0A 16 -4,-1.5 2,-0.3 -5,-0.4 13,-0.2 -0.640 40.3 168.4-102.3 160.8 18.0 -1.6 8.5 16 16 A S E -A 27 0A 2 11,-2.0 11,-3.4 -2,-0.2 2,-0.5 -0.934 35.4-105.0-153.4 170.9 18.6 1.8 7.0 17 17 A T E -A 26 0A 17 -2,-0.3 33,-2.9 9,-0.2 2,-0.4 -0.898 35.4-168.4-103.9 132.8 19.6 5.4 7.9 18 18 A V E -AB 25 49A 0 7,-3.1 7,-3.0 -2,-0.5 2,-0.5 -0.976 10.8-164.1-129.0 136.4 16.8 8.0 8.0 19 19 A K E +AB 24 48A 110 29,-2.0 29,-2.5 -2,-0.4 2,-0.3 -0.952 14.7 169.7-115.9 128.4 17.0 11.7 8.3 20 20 A T E > -A 23 0A 6 3,-2.8 3,-1.6 -2,-0.5 22,-0.1 -0.748 56.3 -91.5-119.6-179.5 13.9 13.7 9.2 21 21 A E T 3 S+ 0 0 139 21,-0.3 3,-0.1 -2,-0.3 21,-0.1 0.585 127.1 56.8 -71.8 -4.6 13.8 17.4 10.1 22 22 A Y T 3 S- 0 0 156 19,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.383 120.6 -74.3-107.1 3.5 14.2 16.3 13.7 23 23 A G E < -A 20 0A 31 -3,-1.6 -3,-2.8 18,-0.1 2,-0.4 -0.932 55.2 -56.6 140.9-169.0 17.4 14.3 13.3 24 24 A E E +A 19 0A 44 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.949 52.0 172.9-117.6 135.3 19.1 11.2 12.0 25 25 A F E -A 18 0A 10 -7,-3.0 -7,-3.1 -2,-0.4 2,-0.4 -0.931 36.8-109.4-139.7 161.1 17.9 7.8 13.1 26 26 A T E -A 17 0A 0 121,-1.6 2,-0.4 -2,-0.3 -9,-0.2 -0.767 38.1-156.4 -85.5 138.0 18.4 4.1 12.5 27 27 A M E -A 16 0A 0 -11,-3.4 -11,-2.0 -2,-0.4 2,-0.5 -0.971 4.7-153.2-120.8 141.6 15.3 2.6 10.8 28 28 A L E -AC 15 36A 0 8,-1.7 8,-2.6 -2,-0.4 2,-0.4 -0.951 8.5-144.2-118.2 125.9 14.2 -1.0 10.9 29 29 A G E - C 0 35A 0 -15,-2.9 6,-0.3 -2,-0.5 3,-0.1 -0.718 15.9-176.2 -82.7 138.3 12.1 -2.6 8.2 30 30 A I E - 0 0 0 4,-2.9 56,-2.5 1,-0.4 57,-0.4 0.838 56.6 -36.1-104.9 -54.2 9.6 -5.1 9.6 31 31 A Y E > S- C 0 34A 34 3,-1.3 3,-2.8 54,-0.2 -1,-0.4 -0.956 107.0 -6.8-166.0 159.5 7.8 -6.6 6.6 32 32 A D B 3 S-O 83 0B 49 51,-0.9 51,-3.1 -2,-0.3 44,-0.0 -0.247 128.2 -32.6 49.1-123.6 6.5 -5.6 3.1 33 33 A R T 3 S+ 0 0 74 49,-0.2 44,-3.2 -4,-0.1 2,-0.5 0.089 109.5 114.4-113.8 26.5 7.0 -1.7 3.1 34 34 A W E < +CD 31 76A 20 -3,-2.8 -4,-2.9 42,-0.2 -3,-1.3 -0.845 36.4 166.5-101.0 128.1 6.4 -1.2 6.8 35 35 A A E -CD 29 75A 0 40,-2.4 40,-2.7 -2,-0.5 2,-0.4 -0.820 24.8-128.0-129.7 169.3 9.3 0.1 9.0 36 36 A V E +CD 28 74A 1 -8,-2.6 -8,-1.7 -2,-0.3 38,-0.2 -0.947 21.5 174.4-126.2 145.1 9.6 1.6 12.5 37 37 A L E - D 0 73A 0 36,-2.1 36,-2.8 -2,-0.4 2,-0.1 -0.933 45.2 -88.7-136.6 158.1 11.2 4.7 13.8 38 38 A P E > - D 0 72A 0 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.478 43.7-118.0 -66.0 147.7 11.2 6.2 17.3 39 39 A R G > S+ 0 0 75 32,-1.6 3,-2.4 1,-0.3 33,-0.1 0.893 109.8 63.7 -57.2 -40.1 8.2 8.5 17.6 40 40 A H G 3 S+ 0 0 61 1,-0.3 -1,-0.3 31,-0.2 32,-0.1 0.542 80.0 79.0 -71.0 -0.8 10.3 11.6 18.2 41 41 A A G < S- 0 0 0 -3,-2.0 -19,-0.6 -20,-0.0 -1,-0.3 0.738 82.7-160.3 -70.1 -20.3 11.8 11.3 14.7 42 42 A K < - 0 0 105 -3,-2.4 -21,-0.3 -4,-0.3 -2,-0.1 0.898 9.8-151.8 38.1 60.6 8.4 12.9 13.6 43 43 A P - 0 0 23 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.296 7.5-149.8 -59.2 142.7 8.7 11.8 10.0 44 44 A G - 0 0 19 2,-0.7 12,-0.0 1,-0.0 -2,-0.0 -0.243 45.7 -65.7 -99.2-166.0 7.0 14.0 7.5 45 45 A P S S+ 0 0 112 0, 0.0 11,-2.8 0, 0.0 2,-0.3 0.709 126.8 25.4 -58.0 -19.8 5.4 13.1 4.1 46 46 A T E - E 0 55A 64 9,-0.3 -2,-0.7 11,-0.0 2,-0.3 -0.991 69.5-171.1-140.7 149.9 8.9 12.3 2.9 47 47 A I E - E 0 54A 4 7,-2.2 7,-2.2 -2,-0.3 2,-0.8 -0.885 32.9-110.6-131.1 163.4 12.1 11.1 4.7 48 48 A L E -BE 19 53A 46 -29,-2.5 -29,-2.0 -2,-0.3 2,-0.6 -0.900 36.0-172.6 -95.0 116.5 15.6 10.7 3.5 49 49 A M E > S-BE 18 52A 7 3,-3.3 3,-1.8 -2,-0.8 -31,-0.2 -0.952 76.2 -18.6-111.2 115.9 16.2 7.0 3.5 50 50 A N T 3 S- 0 0 86 -33,-2.9 -1,-0.2 -2,-0.6 -32,-0.1 0.936 131.2 -52.1 53.3 47.4 19.9 6.2 2.8 51 51 A D T 3 S+ 0 0 145 -34,-0.3 2,-0.5 -3,-0.2 -1,-0.3 0.400 118.6 108.0 73.9 -6.0 20.2 9.7 1.3 52 52 A Q E < S-E 49 0A 122 -3,-1.8 -3,-3.3 1,-0.0 2,-0.3 -0.893 74.7-111.0-115.6 144.7 17.3 9.4 -0.9 53 53 A E E +E 48 0A 154 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.435 38.1 177.6 -65.8 125.0 13.9 10.9 -0.8 54 54 A V E -E 47 0A 10 -7,-2.2 -7,-2.2 -2,-0.3 25,-0.1 -0.996 25.7-126.8-129.8 129.6 11.3 8.3 -0.1 55 55 A G E -E 46 0A 19 23,-0.5 23,-2.4 -2,-0.4 2,-0.6 -0.421 14.2-136.5 -75.1 153.1 7.7 9.1 0.3 56 56 A V E -F 77 0A 24 -11,-2.8 21,-0.2 21,-0.2 3,-0.1 -0.957 16.3-172.4-107.3 125.3 5.9 8.0 3.4 57 57 A L E S- 0 0 103 19,-3.4 2,-0.3 -2,-0.6 20,-0.2 0.756 70.3 -2.1 -88.7 -28.4 2.5 6.6 2.5 58 58 A D E -F 76 0A 70 18,-1.0 18,-2.9 2,-0.0 2,-0.4 -0.968 60.4-167.0-161.6 145.2 1.2 6.2 6.0 59 59 A A E -F 75 0A 48 -2,-0.3 2,-0.4 16,-0.2 16,-0.3 -0.999 3.5-168.3-139.7 136.8 2.5 6.7 9.5 60 60 A K E -F 74 0A 91 14,-3.4 14,-2.9 -2,-0.4 2,-0.7 -0.971 15.2-147.1-133.4 122.1 1.1 5.6 12.8 61 61 A E E -F 73 0A 95 -2,-0.4 12,-0.2 12,-0.2 2,-0.2 -0.751 32.8-130.4 -86.3 111.5 2.2 6.6 16.3 62 62 A L E + 0 0 22 10,-2.7 8,-1.6 -2,-0.7 9,-0.5 -0.427 32.4 172.1 -70.2 136.6 1.6 3.6 18.4 63 63 A V E -F 69 0A 67 6,-0.2 6,-0.2 -2,-0.2 5,-0.1 -0.944 27.6-115.8-136.8 158.8 -0.2 3.8 21.6 64 64 A D > - 0 0 12 4,-2.3 3,-1.6 -2,-0.3 6,-0.1 -0.125 48.9 -80.7 -84.8-169.4 -1.5 1.2 24.1 65 65 A K T 3 S+ 0 0 149 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.740 131.9 50.2 -66.4 -18.9 -5.2 0.5 25.0 66 66 A D T 3 S- 0 0 125 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.497 121.7-105.4 -93.0 -7.2 -5.2 3.5 27.4 67 67 A G < + 0 0 50 -3,-1.6 2,-0.2 1,-0.3 -2,-0.1 0.516 69.1 154.7 92.7 7.5 -3.8 5.8 24.7 68 68 A T - 0 0 29 1,-0.1 -4,-2.3 -5,-0.1 -1,-0.3 -0.479 49.8 -99.5 -76.8 137.7 -0.4 5.8 26.5 69 69 A N E -gF 132 63A 8 62,-0.6 64,-2.0 -2,-0.2 -6,-0.2 -0.154 31.7-178.7 -52.7 138.3 2.6 6.5 24.4 70 70 A L E - 0 0 2 -8,-1.6 -1,-0.2 2,-0.2 -7,-0.1 0.443 40.0-129.0-115.2 -6.8 4.7 3.6 23.2 71 71 A E E + 0 0 12 -9,-0.5 -32,-1.6 1,-0.2 2,-0.4 0.777 67.8 115.9 67.1 31.0 7.2 5.9 21.4 72 72 A L E -D 38 0A 0 -10,-0.5 -10,-2.7 -34,-0.3 2,-0.5 -0.977 46.7-161.9-130.8 142.3 7.1 4.1 18.1 73 73 A T E -DF 37 61A 1 -36,-2.8 -36,-2.1 -2,-0.4 2,-0.4 -0.996 10.7-150.7-122.7 126.5 5.9 5.3 14.7 74 74 A L E -DF 36 60A 3 -14,-2.9 -14,-3.4 -2,-0.5 2,-0.3 -0.828 17.4-165.9 -95.3 135.1 5.1 2.7 12.1 75 75 A L E -DF 35 59A 0 -40,-2.7 -40,-2.4 -2,-0.4 2,-0.6 -0.950 16.9-148.8-123.6 139.3 5.7 3.9 8.5 76 76 A K E -DF 34 58A 82 -18,-2.9 -19,-3.4 -2,-0.3 -18,-1.0 -0.943 28.3-144.8-107.6 124.3 4.6 2.5 5.1 77 77 A L E - 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