==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JUN-11 3SJI . COMPND 2 MOLECULE: 3C PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN COXSACKIEVIRUS A16; . AUTHOR G.LU,J.QI,Z.CHEN,X.XU,F.GAO,D.LIN,W.QIAN,H.LIU,H.JIANG,J.YAN . 179 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 76.5 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 43.0 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 . 28 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 1 0 0 0 0 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 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 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 4 A L > 0 0 138 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 -41.9 -6.0 -36.8 0.9 2 5 A D H > + 0 0 131 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.819 360.0 54.2 -53.0 -29.8 -2.8 -38.4 2.0 3 6 A F H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.942 107.6 46.5 -67.2 -50.8 -1.3 -35.9 -0.5 4 7 A A H > S+ 0 0 8 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.903 114.5 48.9 -57.5 -43.2 -3.0 -32.9 1.1 5 8 A L H X S+ 0 0 57 -4,-3.0 4,-2.4 2,-0.2 5,-0.2 0.919 111.9 47.6 -63.8 -46.6 -1.9 -34.1 4.5 6 9 A S H X S+ 0 0 34 -4,-2.1 4,-2.6 -5,-0.3 5,-0.4 0.900 112.2 50.2 -60.7 -42.5 1.7 -34.6 3.4 7 10 A L H X>S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 5,-1.0 0.893 110.7 50.3 -65.1 -40.2 1.8 -31.2 1.8 8 11 A L H X5S+ 0 0 17 -4,-2.2 4,-0.8 3,-0.2 -2,-0.2 0.945 116.1 40.0 -61.2 -51.9 0.4 -29.6 4.9 9 12 A R H <5S+ 0 0 189 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.906 128.6 28.7 -65.4 -43.6 3.0 -31.2 7.3 10 13 A R H <5S+ 0 0 136 -4,-2.6 71,-0.5 -5,-0.2 -3,-0.2 0.742 133.0 18.4 -96.5 -25.4 6.0 -30.9 5.0 11 14 A N H <5S+ 0 0 0 -4,-2.3 15,-3.2 -5,-0.4 2,-0.6 0.580 97.4 82.3-128.3 -12.5 5.5 -27.9 2.8 12 15 A I E << -A 25 0A 0 -5,-1.0 2,-0.3 -4,-0.8 13,-0.2 -0.882 55.5-173.0-111.6 114.7 2.8 -25.4 4.1 13 16 A R E -A 24 0A 56 11,-3.0 11,-2.5 -2,-0.6 2,-0.4 -0.762 28.1-118.9-111.7 147.6 3.9 -22.9 6.8 14 17 A Q E -A 23 0A 36 -2,-0.3 33,-2.6 9,-0.2 2,-0.3 -0.689 44.8-177.8 -77.7 129.4 2.1 -20.3 8.9 15 18 A V E -AB 22 46A 2 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.927 22.5-164.4-134.7 151.7 3.6 -16.9 8.1 16 19 A Q E +AB 21 45A 49 29,-2.1 29,-2.4 -2,-0.3 2,-0.2 -0.998 10.1 172.8-131.8 139.2 3.3 -13.3 9.1 17 20 A T E > -A 20 0A 5 3,-2.2 3,-1.6 -2,-0.4 27,-0.1 -0.674 58.3 -85.8-120.6-175.9 4.5 -10.2 7.2 18 21 A D T 3 S+ 0 0 137 21,-0.4 3,-0.1 1,-0.3 21,-0.1 0.591 129.7 62.0 -68.2 -6.7 3.8 -6.6 8.2 19 22 A Q T 3 S- 0 0 116 19,-0.5 2,-0.3 1,-0.3 -1,-0.3 0.540 115.8-106.8 -93.3 -9.7 0.6 -7.1 6.2 20 23 A G E < -A 17 0A 26 -3,-1.6 -3,-2.2 18,-0.1 -1,-0.3 -0.867 62.2 -6.4 124.0-155.9 -0.7 -9.8 8.5 21 24 A H E +A 16 0A 37 -2,-0.3 2,-0.3 -5,-0.2 123,-0.2 -0.613 58.7 166.1 -87.3 138.3 -1.2 -13.6 8.5 22 25 A F E -A 15 0A 12 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.972 35.4-120.6-144.9 154.5 -0.6 -15.7 5.4 23 26 A T E -A 14 0A 0 121,-1.9 2,-0.5 -2,-0.3 -9,-0.2 -0.814 32.4-156.9 -91.5 139.8 -0.2 -19.3 4.4 24 27 A M E -A 13 0A 0 -11,-2.5 -11,-3.0 -2,-0.4 2,-0.7 -0.969 9.1-151.7-127.6 125.5 3.1 -20.1 2.7 25 28 A L E -AC 12 33A 0 8,-1.2 8,-2.2 -2,-0.5 2,-0.5 -0.819 7.9-154.3 -91.2 116.5 4.0 -22.9 0.3 26 29 A G E - C 0 32A 0 -15,-3.2 6,-0.3 -2,-0.7 3,-0.1 -0.799 15.4-179.5 -83.5 129.4 7.6 -24.0 0.3 27 30 A V E - 0 0 0 4,-2.6 56,-2.8 -2,-0.5 57,-0.4 0.857 54.3 -23.8-103.0 -46.6 8.3 -25.5 -3.1 28 31 A R E > S- C 0 31A 38 3,-1.4 3,-2.8 54,-0.2 -1,-0.3 -0.939 105.6 -19.4-167.6 148.7 11.9 -26.6 -3.1 29 32 A D B 3 S-N 80 0B 64 51,-1.2 51,-2.9 -2,-0.3 48,-0.0 -0.260 126.8 -27.3 49.8-127.0 15.2 -25.9 -1.4 30 33 A R T 3 S+ 0 0 83 49,-0.2 44,-2.8 -3,-0.1 2,-0.5 0.092 110.4 114.0-107.4 22.3 14.8 -22.4 0.1 31 34 A L E < +CD 28 73A 16 -3,-2.8 -4,-2.6 42,-0.2 -3,-1.4 -0.839 35.9 162.8-101.9 124.2 12.2 -21.2 -2.4 32 35 A A E -CD 26 72A 0 40,-2.6 40,-2.5 -2,-0.5 2,-0.4 -0.812 26.7-128.4-131.3 172.7 8.7 -20.5 -1.2 33 36 A I E +CD 25 71A 0 -8,-2.2 -8,-1.2 -2,-0.3 38,-0.2 -0.983 21.8 174.3-133.9 136.7 5.8 -18.5 -2.6 34 37 A L E - D 0 70A 0 36,-2.5 36,-3.1 -2,-0.4 2,-0.1 -0.904 42.9 -89.9-129.6 158.9 3.5 -15.8 -1.1 35 38 A P E > - D 0 69A 0 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.501 40.1-121.8 -65.5 142.9 0.7 -13.7 -2.5 36 39 A R G > S+ 0 0 34 32,-2.0 3,-2.1 1,-0.3 33,-0.1 0.882 109.1 61.4 -52.4 -42.1 2.2 -10.4 -3.9 37 40 A H G 3 S+ 0 0 52 1,-0.3 -1,-0.3 31,-0.2 32,-0.1 0.607 85.4 75.0 -68.9 -11.7 0.1 -8.3 -1.6 38 41 A S G < S- 0 0 0 -3,-1.8 -19,-0.5 -20,-0.0 -1,-0.3 0.718 86.7-154.7 -69.2 -21.0 1.7 -9.8 1.5 39 42 A Q < - 0 0 97 -3,-2.1 -21,-0.4 -4,-0.3 -2,-0.1 0.922 11.1-168.7 45.4 66.9 4.7 -7.7 0.6 40 43 A P > + 0 0 7 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.732 19.1 170.7 -59.4 -26.7 7.4 -9.9 2.3 41 44 A G T 3 - 0 0 45 1,-0.2 3,-0.1 -24,-0.1 14,-0.1 -0.195 60.7 -21.9 53.1-132.1 10.1 -7.2 2.0 42 45 A K T 3 S+ 0 0 174 1,-0.1 11,-3.2 10,-0.1 2,-0.3 0.711 127.5 13.0 -88.9 -24.6 13.3 -7.9 3.8 43 46 A T E < - E 0 52A 47 -3,-0.8 2,-0.3 9,-0.3 9,-0.2 -0.977 57.4-169.6-147.4 156.9 12.2 -10.4 6.5 44 47 A I E - E 0 51A 0 7,-2.2 7,-3.1 -2,-0.3 2,-0.6 -0.950 25.2-119.6-139.1 164.1 9.2 -12.6 7.4 45 48 A W E -BE 16 50A 91 -29,-2.4 -29,-2.1 -2,-0.3 2,-0.6 -0.944 22.7-168.9-104.1 122.0 8.1 -14.6 10.4 46 49 A V E > S-BE 15 49A 21 3,-2.6 3,-2.0 -2,-0.6 -31,-0.2 -0.940 81.3 -20.9-108.5 112.1 7.7 -18.3 9.7 47 50 A E T 3 S- 0 0 84 -33,-2.6 -1,-0.2 -2,-0.6 -32,-0.1 0.924 129.8 -52.4 50.9 44.5 5.9 -20.0 12.7 48 51 A H T 3 S+ 0 0 113 1,-0.2 2,-0.6 -34,-0.2 -1,-0.3 0.333 112.3 124.8 77.1 -4.6 7.1 -17.0 14.8 49 52 A K E < -E 46 0A 131 -3,-2.0 -3,-2.6 1,-0.0 2,-0.4 -0.770 62.7-128.5 -90.6 123.0 10.7 -17.4 13.7 50 53 A L E -E 45 0A 104 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.2 -0.564 33.5-178.0 -74.1 122.5 12.3 -14.3 12.1 51 54 A I E -E 44 0A 17 -7,-3.1 -7,-2.2 -2,-0.4 2,-0.2 -0.974 26.1-121.0-127.8 132.2 13.9 -15.2 8.8 52 55 A N E -E 43 0A 86 23,-0.4 23,-3.0 -2,-0.4 2,-0.7 -0.494 19.6-139.1 -67.1 135.8 15.8 -13.0 6.3 53 56 A V E -F 74 0A 12 -11,-3.2 21,-0.2 21,-0.2 3,-0.1 -0.893 16.0-171.6 -94.4 113.8 14.3 -12.8 2.8 54 57 A L E S- 0 0 88 19,-2.5 2,-0.3 -2,-0.7 20,-0.2 0.757 70.2 -0.3 -79.5 -26.5 17.3 -13.0 0.4 55 58 A D E -F 73 0A 90 18,-0.9 18,-2.2 -14,-0.1 2,-0.4 -0.950 56.5-163.2-160.8 142.7 15.3 -12.2 -2.7 56 59 A A E -F 72 0A 42 -2,-0.3 2,-0.6 16,-0.2 16,-0.2 -0.939 11.2-169.4-133.0 112.9 11.6 -11.4 -3.5 57 60 A V E -F 71 0A 61 14,-3.0 14,-2.6 -2,-0.4 2,-0.8 -0.889 12.5-150.1-108.5 114.6 10.5 -11.7 -7.1 58 61 A E E -F 70 0A 104 -2,-0.6 12,-0.2 12,-0.2 2,-0.1 -0.737 25.2-133.3 -84.0 111.9 7.1 -10.4 -8.1 59 62 A L E + 0 0 23 10,-2.4 8,-1.8 -2,-0.8 10,-0.5 -0.401 30.1 173.4 -70.9 137.1 5.9 -12.5 -11.0 60 63 A V E -F 66 0A 77 6,-0.2 6,-0.2 7,-0.1 69,-0.0 -0.945 27.5-113.1-137.0 158.8 4.5 -10.9 -14.1 61 64 A D > - 0 0 16 4,-2.1 3,-2.5 -2,-0.3 6,-0.1 -0.106 51.2 -74.0 -83.4-172.9 3.5 -12.2 -17.5 62 65 A E T 3 S+ 0 0 142 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.687 135.5 44.6 -57.8 -21.4 5.0 -11.6 -20.9 63 66 A Q T 3 S- 0 0 149 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.344 121.7-103.7-104.4 5.0 3.5 -8.1 -20.9 64 67 A G < + 0 0 47 -3,-2.5 2,-0.3 1,-0.3 -2,-0.1 0.567 67.3 156.1 84.6 9.6 4.4 -7.3 -17.3 65 68 A V - 0 0 31 1,-0.1 -4,-2.1 2,-0.0 -1,-0.3 -0.535 51.2 -98.6 -71.9 131.7 0.9 -7.8 -16.1 66 69 A N E -gF 129 60A 13 62,-0.5 64,-2.3 -2,-0.3 -6,-0.2 -0.134 31.9-175.2 -47.8 134.7 0.7 -8.7 -12.4 67 70 A L E - 0 0 3 -8,-1.8 -7,-0.1 2,-0.2 -1,-0.1 0.398 38.8-128.1-111.0 -3.9 0.3 -12.4 -11.5 68 71 A E E + 0 0 4 -9,-0.4 -32,-2.0 1,-0.2 2,-0.4 0.708 69.3 117.7 67.6 25.4 -0.1 -11.6 -7.8 69 72 A L E -D 35 0A 1 -10,-0.5 -10,-2.4 -34,-0.3 2,-0.5 -0.963 45.6-163.7-123.2 139.0 2.7 -14.1 -6.8 70 73 A T E -DF 34 58A 0 -36,-3.1 -36,-2.5 -2,-0.4 2,-0.5 -0.977 9.9-150.3-123.5 119.6 6.0 -13.4 -5.0 71 74 A L E -DF 33 57A 19 -14,-2.6 -14,-3.0 -2,-0.5 2,-0.4 -0.759 19.5-165.9 -83.2 125.2 8.7 -15.9 -5.1 72 75 A V E -DF 32 56A 0 -40,-2.5 -40,-2.6 -2,-0.5 2,-0.5 -0.927 16.4-151.8-116.1 138.0 10.9 -15.6 -1.9 73 76 A T E -DF 31 55A 39 -18,-2.2 -19,-2.5 -2,-0.4 -18,-0.9 -0.949 24.3-145.7-103.3 124.0 14.2 -17.1 -1.2 74 77 A L E - 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