==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-OCT-08 2ZU1 . COMPND 2 MOLECULE: 3C PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS B3; . AUTHOR C.C.LEE,Y.C.TSUI,A.H.-J.WANG . 360 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16092.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 160 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 . 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 . 2 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 . 42 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 2 4 4 4 10 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 16 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -49.8 7.4 -13.8 16.7 2 2 A P H > + 0 0 74 0, 0.0 4,-2.3 0, 0.0 153,-0.3 0.897 360.0 52.0 -62.9 -37.0 7.1 -15.3 13.2 3 3 A A H > S+ 0 0 8 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.898 109.8 50.0 -63.2 -41.0 5.4 -12.0 12.0 4 4 A F H > S+ 0 0 11 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.912 110.5 47.8 -63.2 -45.3 8.2 -10.0 13.4 5 5 A E H X S+ 0 0 111 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.922 113.8 48.4 -62.3 -41.4 10.9 -12.2 11.7 6 6 A F H X S+ 0 0 36 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.920 111.6 50.6 -62.7 -44.9 9.0 -11.9 8.5 7 7 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.900 108.1 50.3 -62.8 -45.5 8.7 -8.1 8.9 8 8 A V H X S+ 0 0 25 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.923 113.4 45.6 -61.1 -44.8 12.3 -7.4 9.6 9 9 A A H X S+ 0 0 57 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.904 113.5 50.4 -63.7 -40.2 13.5 -9.4 6.6 10 10 A M H X S+ 0 0 2 -4,-2.4 4,-3.1 1,-0.2 5,-0.4 0.926 110.7 48.1 -64.9 -44.4 10.9 -7.8 4.4 11 11 A M H X S+ 0 0 8 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.897 111.3 50.5 -63.3 -40.7 11.8 -4.2 5.5 12 12 A K H < S+ 0 0 161 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.904 119.1 37.2 -65.6 -36.9 15.5 -4.9 4.9 13 13 A R H < S+ 0 0 141 -4,-2.0 71,-0.4 -5,-0.2 -2,-0.2 0.843 132.8 17.0 -83.4 -33.6 14.9 -6.2 1.4 14 14 A N H < S+ 0 0 3 -4,-3.1 15,-3.1 -5,-0.2 2,-0.3 0.441 100.0 88.3-126.0 -0.8 12.1 -4.0 0.1 15 15 A S E < +A 28 0A 24 -4,-1.7 2,-0.3 -5,-0.4 13,-0.2 -0.673 39.3 172.1-107.6 158.1 11.7 -0.8 2.2 16 16 A S E -A 27 0A 2 11,-2.1 11,-2.5 -2,-0.3 2,-0.5 -0.905 34.6-108.1-144.6 173.4 13.2 2.6 2.0 17 17 A T E -A 26 0A 25 -2,-0.3 33,-3.1 9,-0.2 2,-0.4 -0.947 39.8-168.5-109.7 127.6 12.8 6.0 3.7 18 18 A V E -AB 25 49A 0 7,-3.1 7,-3.3 -2,-0.5 2,-0.5 -0.912 16.6-161.9-126.3 139.6 11.3 8.7 1.5 19 19 A K E +AB 24 48A 104 29,-2.6 29,-2.5 -2,-0.4 2,-0.2 -0.980 12.8 173.4-115.9 129.8 10.7 12.4 1.6 20 20 A T E > -A 23 0A 10 3,-2.7 3,-1.1 -2,-0.5 27,-0.1 -0.662 54.1 -94.0-110.8 179.8 8.3 14.2 -0.6 21 21 A E T 3 S+ 0 0 138 21,-0.3 21,-0.1 1,-0.2 3,-0.1 0.675 126.2 54.5 -70.3 -11.5 7.4 17.9 -0.2 22 22 A Y T 3 S- 0 0 159 19,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.510 120.9 -62.1-100.6 -5.2 4.5 16.8 2.0 23 23 A G E < -A 20 0A 26 -3,-1.1 -3,-2.7 18,-0.2 2,-0.4 -0.968 56.6 -62.7 155.6-172.3 6.4 14.7 4.5 24 24 A E E +A 19 0A 50 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.941 50.8 175.3-115.7 133.2 8.6 11.7 5.4 25 25 A F E -A 18 0A 12 -7,-3.3 -7,-3.1 -2,-0.4 2,-0.3 -0.972 36.7-115.7-140.5 148.9 7.3 8.3 4.8 26 26 A T E -A 17 0A 0 121,-1.0 2,-0.4 -2,-0.3 -9,-0.2 -0.650 40.5-159.1 -73.4 142.7 8.2 4.6 4.9 27 27 A M E -A 16 0A 0 -11,-2.5 -11,-2.1 -2,-0.3 2,-0.5 -0.991 10.2-153.3-134.0 131.5 8.1 3.2 1.3 28 28 A L E -AC 15 36A 0 8,-1.0 8,-2.1 -2,-0.4 2,-0.4 -0.877 10.2-145.5-104.0 127.0 7.7 -0.3 0.2 29 29 A G E - C 0 35A 0 -15,-3.1 6,-0.3 -2,-0.5 3,-0.1 -0.758 15.9-175.0 -88.9 138.4 9.1 -1.4 -3.2 30 30 A I E - 0 0 0 4,-3.0 56,-2.7 1,-0.4 57,-0.4 0.864 53.5 -33.9-106.0 -52.9 6.9 -4.1 -4.9 31 31 A Y E > S- C 0 34A 20 3,-1.2 3,-2.8 54,-0.2 -1,-0.4 -0.959 107.0 -7.2-166.1 161.5 8.5 -5.3 -8.2 32 32 A D B 3 S-D 83 0B 70 51,-0.7 51,-3.0 -2,-0.3 44,-0.0 -0.215 127.7 -34.1 44.6-123.1 10.6 -3.8 -11.0 33 33 A R T 3 S+ 0 0 87 49,-0.2 44,-2.9 -4,-0.1 2,-0.5 0.100 108.6 116.7-113.0 21.3 10.7 -0.0 -10.3 34 34 A W E < +CD 31 76A 40 -3,-2.8 -4,-3.0 42,-0.2 -3,-1.2 -0.813 34.5 164.6 -93.3 128.2 7.1 0.2 -8.8 35 35 A A E -CD 29 75A 0 40,-2.7 40,-2.4 -2,-0.5 2,-0.4 -0.743 25.0-126.8-129.7 177.2 6.7 1.3 -5.2 36 36 A V E +CD 28 74A 1 -8,-2.1 -8,-1.0 -2,-0.2 38,-0.2 -0.986 21.1 173.9-136.7 140.1 3.8 2.5 -3.1 37 37 A L E - D 0 73A 0 36,-2.4 36,-3.0 -2,-0.4 -10,-0.1 -0.927 45.6 -89.8-133.4 158.1 3.1 5.5 -0.8 38 38 A P E > - D 0 72A 0 0, 0.0 3,-2.2 0, 0.0 4,-0.4 -0.443 45.3-115.7 -62.7 148.2 -0.0 6.6 1.0 39 39 A R G > S+ 0 0 67 32,-1.9 3,-2.2 1,-0.3 33,-0.1 0.880 112.4 63.7 -56.6 -37.8 -1.9 9.0 -1.4 40 40 A H G 3 S+ 0 0 69 1,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.555 80.8 78.8 -69.6 -4.2 -1.4 12.0 0.9 41 41 A A G < S- 0 0 0 -3,-2.2 -19,-0.6 -20,-0.0 -1,-0.3 0.742 81.9-162.9 -70.7 -21.1 2.4 11.8 0.4 42 42 A K < - 0 0 111 -3,-2.2 -21,-0.3 -4,-0.4 -2,-0.1 0.872 10.5-149.2 43.0 59.3 1.5 13.5 -3.0 43 43 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.226 10.4-154.9 -59.6 146.6 4.9 12.7 -4.6 44 44 A G - 0 0 20 2,-0.6 12,-0.0 15,-0.0 -2,-0.0 -0.111 46.4 -62.3-103.3-158.5 6.2 15.2 -7.2 45 45 A P S S+ 0 0 104 0, 0.0 11,-2.8 0, 0.0 2,-0.3 0.695 123.8 24.9 -64.3 -24.6 8.6 14.7 -10.2 46 46 A T E - E 0 55A 49 9,-0.3 -2,-0.6 31,-0.0 2,-0.3 -0.979 67.6-167.5-138.9 152.2 11.4 13.7 -7.8 47 47 A I E - E 0 54A 3 7,-2.5 7,-3.0 -2,-0.3 2,-0.6 -0.847 28.5-116.5-126.3 163.5 11.5 12.2 -4.3 48 48 A L E -BE 19 53A 67 -29,-2.5 -29,-2.6 -2,-0.3 2,-0.5 -0.959 33.4-174.6 -99.5 119.7 14.3 11.8 -1.8 49 49 A M E > S-BE 18 52A 9 3,-3.0 3,-1.5 -2,-0.6 -31,-0.2 -0.979 74.6 -17.7-118.1 115.3 14.8 8.0 -1.3 50 50 A N T 3 S- 0 0 86 -33,-3.1 -1,-0.2 -2,-0.5 -32,-0.1 0.931 130.5 -53.1 49.4 49.3 17.4 7.1 1.4 51 51 A D T 3 S+ 0 0 160 -34,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.552 118.2 108.8 68.6 11.0 18.6 10.7 1.2 52 52 A Q E < S-E 49 0A 135 -3,-1.5 -3,-3.0 2,-0.0 2,-0.3 -0.957 73.7-112.8-121.4 135.9 19.2 10.6 -2.6 53 53 A E E -E 48 0A 138 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.472 36.8-177.8 -66.5 128.7 17.1 12.3 -5.3 54 54 A V E -E 47 0A 13 -7,-3.0 -7,-2.5 -2,-0.3 2,-0.1 -0.994 23.0-125.1-131.1 128.8 15.2 9.9 -7.4 55 55 A G E -E 46 0A 22 23,-0.5 23,-2.9 -2,-0.4 2,-0.6 -0.434 14.2-138.1 -71.2 147.4 13.1 10.8 -10.4 56 56 A V E -F 77 0A 24 -11,-2.8 21,-0.2 21,-0.2 3,-0.1 -0.929 18.5-177.7-107.4 113.7 9.5 9.7 -10.6 57 57 A L E - 0 0 108 19,-2.9 2,-0.3 -2,-0.6 20,-0.2 0.741 68.4 -2.6 -84.4 -26.9 8.6 8.5 -14.1 58 58 A D E -F 76 0A 86 18,-1.1 18,-2.7 2,-0.0 2,-0.3 -0.982 59.2-166.8-159.4 156.1 5.0 7.8 -13.5 59 59 A A E -F 75 0A 47 -2,-0.3 2,-0.4 16,-0.2 16,-0.2 -0.991 3.0-163.7-148.0 145.3 2.5 7.8 -10.6 60 60 A K E -F 74 0A 133 14,-2.6 14,-2.9 -2,-0.3 2,-0.7 -0.966 11.1-150.4-136.0 118.1 -1.0 6.4 -10.3 61 61 A E E -F 73 0A 94 -2,-0.4 2,-0.3 12,-0.2 12,-0.2 -0.768 31.1-128.9 -85.4 119.7 -3.5 7.5 -7.6 62 62 A L E + 0 0 13 10,-2.8 8,-1.9 -2,-0.7 10,-0.4 -0.556 37.1 161.2 -82.3 130.1 -5.6 4.4 -7.0 63 63 A V E -F 69 0A 64 -2,-0.3 6,-0.2 6,-0.2 69,-0.0 -0.941 34.7-112.8-135.3 158.3 -9.4 4.6 -7.0 64 64 A D > - 0 0 26 4,-2.1 3,-2.3 -2,-0.3 -1,-0.1 -0.077 49.8 -75.3 -82.0-173.2 -12.0 1.8 -7.4 65 65 A K T 3 S+ 0 0 190 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.699 134.2 44.6 -59.0 -20.0 -14.4 1.2 -10.3 66 66 A D T 3 S- 0 0 136 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.125 122.7-100.8-111.0 22.5 -16.6 4.1 -9.1 67 67 A G < + 0 0 49 -3,-2.3 2,-0.3 1,-0.2 -2,-0.1 0.539 67.7 155.3 76.6 8.8 -13.8 6.5 -8.4 68 68 A T - 0 0 27 1,-0.1 -4,-2.1 2,-0.0 -1,-0.2 -0.554 49.8-104.2 -76.0 131.8 -13.7 6.0 -4.6 69 69 A N E -gF 132 63A 6 62,-0.8 64,-2.0 -2,-0.3 -6,-0.2 -0.211 30.0-175.6 -50.3 137.5 -10.3 6.8 -3.0 70 70 A L E - 0 0 2 -8,-1.9 -7,-0.1 2,-0.2 -1,-0.1 0.343 40.1-127.2-113.6 -0.7 -8.2 3.8 -2.0 71 71 A E E S+ 0 0 19 -9,-0.4 -32,-1.9 1,-0.2 2,-0.4 0.718 70.1 113.3 61.9 29.1 -5.5 6.1 -0.4 72 72 A L E -D 38 0A 0 -10,-0.4 -10,-2.8 -34,-0.3 2,-0.5 -0.971 46.2-164.7-129.5 141.6 -2.6 4.6 -2.3 73 73 A T E -DF 37 61A 3 -36,-3.0 -36,-2.4 -2,-0.4 2,-0.4 -0.994 11.3-151.5-124.6 123.8 -0.3 6.1 -4.9 74 74 A L E -DF 36 60A 7 -14,-2.9 -14,-2.6 -2,-0.5 2,-0.4 -0.799 15.1-164.6 -89.4 139.2 1.9 3.8 -7.0 75 75 A L E -DF 35 59A 0 -40,-2.4 -40,-2.7 -2,-0.4 2,-0.6 -0.984 15.5-147.7-132.3 136.9 5.1 5.4 -8.3 76 76 A K E -DF 34 58A 77 -18,-2.7 -19,-2.9 -2,-0.4 -18,-1.1 -0.920 26.6-146.8-101.0 117.1 7.5 4.2 -11.0 77 77 A L E - F 0 56A 2 -44,-2.9 2,-1.5 -2,-0.6 -21,-0.2 -0.634 17.8-125.9 -91.9 147.8 11.1 5.2 -10.1 78 78 A N + 0 0 103 -23,-2.9 -23,-0.5 -2,-0.3 2,-0.3 -0.705 67.3 129.6 -87.3 89.5 13.9 6.2 -12.4 79 79 A R - 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