==== 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 13-SEP-05 2B0F . COMPND 2 MOLECULE: PICORNAIN 3C (PROTEASE 3C) (P3C); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN RHINOVIRUS 14; . AUTHOR T.C.BJORNDAHL,L.C.ANDREW,D.S.WISHART . 186 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8680.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 90.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 46.2 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 3.8 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 . 43 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 1 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 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 PARALLEL BRIDGES PER LADDER . 2 1 2 2 2 2 1 2 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 1 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 81 0, 0.0 4,-2.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0-169.3 296.8 21.4 -8.4 2 2 A P H > + 0 0 93 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.788 360.0 55.3 -57.6 -31.4 295.2 18.5 -10.2 3 3 A N H > S+ 0 0 33 2,-0.2 4,-2.0 1,-0.2 151,-0.1 0.943 113.1 39.2 -68.8 -48.3 297.2 16.0 -8.2 4 4 A T H > S+ 0 0 64 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.799 112.7 59.6 -70.2 -29.0 296.1 17.3 -4.8 5 5 A E H X S+ 0 0 110 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.949 107.2 45.2 -61.6 -50.0 292.6 17.8 -6.3 6 6 A F H X S+ 0 0 19 -4,-2.3 4,-3.4 2,-0.2 5,-0.3 0.926 113.5 51.0 -58.5 -47.3 292.4 14.0 -7.1 7 7 A A H X S+ 0 0 1 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.938 113.6 41.7 -56.9 -53.4 293.7 13.2 -3.6 8 8 A L H X S+ 0 0 74 -4,-2.7 4,-1.2 2,-0.2 -1,-0.2 0.742 117.4 50.9 -68.8 -23.7 291.2 15.4 -1.7 9 9 A S H X S+ 0 0 18 -4,-1.7 4,-2.3 -5,-0.2 5,-0.2 0.932 110.9 45.3 -76.9 -51.2 288.5 14.2 -4.1 10 10 A L H X>S+ 0 0 8 -4,-3.4 4,-2.5 1,-0.2 5,-1.0 0.908 110.8 56.5 -57.1 -44.5 289.2 10.5 -3.6 11 11 A L H X5S+ 0 0 9 -4,-2.3 4,-0.7 -5,-0.3 -1,-0.2 0.915 113.6 37.4 -53.9 -49.9 289.5 11.0 0.1 12 12 A R H <5S+ 0 0 172 -4,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.779 123.1 42.5 -78.0 -28.4 286.0 12.4 0.4 13 13 A K H <5S+ 0 0 132 -4,-2.3 71,-0.2 -5,-0.1 -2,-0.2 0.942 133.5 6.6 -86.5 -52.6 284.4 10.2 -2.2 14 14 A N H <5S+ 0 0 2 -4,-2.5 15,-2.4 -5,-0.2 2,-0.5 0.394 107.4 90.0-114.9 2.0 285.7 6.6 -1.6 15 15 A I E << +A 28 0A 11 -5,-1.0 2,-0.3 -4,-0.7 13,-0.2 -0.877 45.5 158.9-106.2 133.0 287.7 7.0 1.6 16 16 A M E -A 27 0A 37 11,-1.4 11,-2.0 -2,-0.5 2,-0.5 -0.994 45.9 -98.3-150.6 144.0 286.2 6.4 5.0 17 17 A T E -A 26 0A 16 -2,-0.3 33,-3.4 9,-0.2 2,-0.8 -0.495 33.9-166.6 -69.2 113.6 287.5 5.6 8.4 18 18 A I E -AB 25 49A 3 7,-3.0 7,-2.1 -2,-0.5 2,-0.6 -0.894 6.5-159.3-102.6 108.8 287.1 1.9 9.1 19 19 A T E +AB 24 48A 37 29,-3.3 29,-2.8 -2,-0.8 5,-0.3 -0.797 27.0 147.0 -93.9 122.5 287.6 1.2 12.8 20 20 A T E > -A 23 0A 19 3,-3.3 3,-1.9 -2,-0.6 22,-0.1 -0.601 62.3 -55.2-135.2-163.9 288.5 -2.3 13.6 21 21 A S T 3 S+ 0 0 92 21,-1.1 21,-0.2 1,-0.3 3,-0.1 0.848 133.0 42.6 -51.4 -44.4 290.6 -4.3 16.1 22 22 A K T 3 S- 0 0 83 19,-2.1 2,-0.3 1,-0.3 -1,-0.3 0.457 121.8-106.1 -85.4 1.2 293.9 -2.5 15.4 23 23 A G E < -A 20 0A 15 -3,-1.9 -3,-3.3 18,-0.3 2,-0.4 -0.871 67.5 -2.9 119.7-149.8 292.1 0.8 15.3 24 24 A E E +A 19 0A 72 -2,-0.3 82,-2.2 -5,-0.3 2,-0.3 -0.722 63.6 179.3 -89.3 129.7 291.2 3.3 12.6 25 25 A F E -A 18 0A 1 -7,-2.1 -7,-3.0 -2,-0.4 2,-0.8 -0.925 37.1 -98.9-131.8 157.3 292.2 2.6 9.1 26 26 A T E -A 17 0A 0 -2,-0.3 2,-0.9 120,-0.3 -9,-0.2 -0.606 35.2-151.2 -72.7 107.5 291.8 4.1 5.7 27 27 A G E -A 16 0A 2 -11,-2.0 -11,-1.4 -2,-0.8 2,-1.0 -0.746 8.9-163.6 -86.2 107.2 289.0 2.3 4.0 28 28 A L E -AC 15 36A 0 8,-1.8 8,-2.8 -2,-0.9 2,-0.5 -0.789 6.8-153.8 -94.4 99.1 289.6 2.4 0.3 29 29 A G E - C 0 35A 0 -15,-2.4 6,-0.3 -2,-1.0 57,-0.3 -0.618 11.5-173.4 -74.4 123.0 286.4 1.6 -1.5 30 30 A I E - 0 0 2 4,-2.3 56,-1.9 -2,-0.5 57,-0.5 0.960 60.0 -38.4 -78.9 -56.8 287.2 0.1 -4.9 31 31 A H E > S- C 0 34A 40 3,-1.4 3,-3.0 54,-0.2 2,-1.0 -0.969 100.9 -16.9-168.9 153.3 283.6 -0.1 -6.2 32 32 A D B 3 S-Q 83 0B 47 51,-2.0 51,-2.2 -2,-0.3 52,-0.0 -0.219 129.1 -18.1 52.1 -89.2 280.0 -0.8 -5.4 33 33 A R T 3 S+ 0 0 107 -2,-1.0 44,-2.2 49,-0.2 2,-0.5 0.267 111.9 98.7-132.0 10.2 280.4 -2.7 -2.0 34 34 A V E < +CD 31 76A 24 -3,-3.0 -4,-2.3 42,-0.2 -3,-1.4 -0.883 41.1 168.9-110.7 131.8 284.0 -3.8 -2.0 35 35 A C E -CD 29 75A 1 40,-2.1 40,-2.6 -2,-0.5 2,-0.4 -0.928 26.5-127.6-133.1 156.7 286.7 -2.0 -0.1 36 36 A V E +CD 28 74A 0 -8,-2.8 -8,-1.8 -2,-0.3 38,-0.2 -0.896 26.9 170.1-112.5 139.8 290.3 -2.8 0.7 37 37 A I E - D 0 73A 0 36,-1.8 36,-2.3 -2,-0.4 -10,-0.1 -0.991 41.1 -91.2-143.5 141.6 291.8 -2.7 4.2 38 38 A P E - D 0 72A 0 0, 0.0 34,-0.2 0, 0.0 4,-0.1 -0.118 25.1-134.8 -52.2 153.1 295.2 -4.0 5.5 39 39 A T S > S+ 0 0 28 32,-1.2 3,-1.9 1,-0.2 33,-0.1 0.856 105.9 58.6 -77.6 -37.4 295.4 -7.5 6.8 40 40 A H T 3 S+ 0 0 19 1,-0.3 -1,-0.2 31,-0.2 121,-0.0 0.637 89.6 74.9 -66.9 -13.1 297.4 -6.4 9.9 41 41 A A T 3 S- 0 0 0 -3,-0.1 -19,-2.1 -20,-0.1 -1,-0.3 0.732 102.6-135.4 -68.7 -21.2 294.5 -4.0 10.6 42 42 A Q < - 0 0 127 -3,-1.9 -21,-1.1 -21,-0.2 2,-0.4 0.995 21.1-160.6 61.1 69.1 292.7 -7.2 11.8 43 43 A P - 0 0 14 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 -0.650 17.3-179.4 -75.3 131.2 289.3 -6.8 10.2 44 44 A G - 0 0 26 -2,-0.4 3,-0.1 2,-0.3 -2,-0.0 0.203 46.3 -58.4-106.8-134.4 286.8 -9.1 11.9 45 45 A D S S+ 0 0 112 1,-0.3 11,-2.9 10,-0.1 2,-0.4 0.705 121.4 24.8 -87.4 -26.4 283.2 -10.1 11.7 46 46 A D E - E 0 55A 66 9,-0.3 2,-0.3 2,-0.0 -2,-0.3 -0.993 68.9-173.3-144.7 133.7 282.0 -6.5 12.3 47 47 A V E - E 0 54A 3 7,-2.6 7,-3.0 -2,-0.4 2,-0.9 -0.871 27.2-121.0-126.0 158.7 283.7 -3.2 11.6 48 48 A L E -BE 19 53A 67 -29,-2.8 -29,-3.3 -2,-0.3 2,-1.0 -0.841 25.2-169.7-101.8 98.7 282.9 0.4 12.3 49 49 A V E > S-BE 18 52A 5 3,-2.8 3,-1.6 -2,-0.9 -31,-0.2 -0.782 82.2 -23.7 -91.8 103.0 282.7 2.3 9.0 50 50 A N T 3 S- 0 0 94 -33,-3.4 -1,-0.2 -2,-1.0 -32,-0.1 0.757 128.5 -52.5 66.5 24.8 282.6 6.0 9.9 51 51 A G T 3 S+ 0 0 51 -34,-0.4 2,-0.6 1,-0.3 -1,-0.3 0.110 113.0 124.6 97.6 -20.1 281.2 4.8 13.2 52 52 A Q E < -E 49 0A 109 -3,-1.6 -3,-2.8 -4,-0.1 2,-0.8 -0.642 61.3-135.5 -78.4 115.6 278.5 2.8 11.5 53 53 A K E +E 48 0A 146 -2,-0.6 2,-0.4 -5,-0.3 -5,-0.2 -0.616 33.5 173.7 -74.7 109.5 278.7 -0.8 12.8 54 54 A I E -E 47 0A 27 -7,-3.0 -7,-2.6 -2,-0.8 2,-0.2 -0.944 26.3-127.8-121.2 139.9 278.4 -3.0 9.7 55 55 A R E -E 46 0A 178 -2,-0.4 23,-0.5 -9,-0.2 -9,-0.3 -0.540 32.3-100.6 -85.3 153.8 278.9 -6.7 9.5 56 56 A V E -F 77 0A 35 -11,-2.9 21,-0.2 -2,-0.2 3,-0.1 -0.471 28.6-174.8 -73.8 141.6 281.2 -8.4 7.1 57 57 A K E S- 0 0 134 19,-2.5 2,-0.3 1,-0.3 20,-0.2 0.774 78.5 -6.5 -99.9 -42.9 279.7 -9.9 3.9 58 58 A D E -F 76 0A 84 18,-2.5 18,-3.3 2,-0.0 2,-0.7 -0.858 59.6-167.1-159.1 118.3 282.9 -11.4 2.6 59 59 A K E +F 75 0A 89 -2,-0.3 2,-0.6 16,-0.2 16,-0.2 -0.922 14.4 177.0-111.5 106.4 286.4 -11.0 4.0 60 60 A Y E -F 74 0A 111 14,-2.6 14,-3.4 -2,-0.7 2,-1.0 -0.934 24.0-144.5-115.9 110.4 289.0 -12.3 1.5 61 61 A K E -F 73 0A 126 -2,-0.6 2,-0.6 12,-0.3 12,-0.3 -0.627 24.0-139.6 -75.1 105.6 292.6 -11.9 2.4 62 62 A L E -F 72 0A 6 10,-3.2 10,-1.3 -2,-1.0 8,-0.8 -0.571 24.5-176.5 -75.7 114.7 294.1 -11.3 -0.9 63 63 A V E -F 69 0A 66 -2,-0.6 6,-0.2 7,-0.2 4,-0.1 -0.702 32.4 -93.5-105.3 159.9 297.4 -13.1 -1.3 64 64 A D E >> -F 68 0A 2 4,-3.3 3,-1.6 -2,-0.3 4,-0.8 -0.405 33.6-110.5 -74.8 149.0 299.7 -12.8 -4.3 65 65 A P T 34 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.723 118.8 66.4 -49.3 -23.8 299.5 -15.3 -7.2 66 66 A E T 34 S- 0 0 120 2,-0.1 3,-0.1 3,-0.0 -2,-0.1 0.102 122.8-108.3 -86.4 25.0 302.9 -16.7 -6.0 67 67 A N T <4 S+ 0 0 142 -3,-1.6 2,-0.3 1,-0.2 -1,-0.0 0.920 81.5 122.0 40.0 62.0 301.0 -17.8 -2.9 68 68 A I E < S- F 0 64A 55 -4,-0.8 -4,-3.3 64,-0.0 -1,-0.2 -0.929 74.9 -76.2-138.6 155.6 302.6 -15.2 -0.7 69 69 A N E +gF 131 63A 28 61,-1.0 63,-2.6 -2,-0.3 -6,-0.2 -0.333 38.0 177.0 -57.5 131.3 300.9 -12.5 1.5 70 70 A L E - 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